Lessons Learned from Alternative Transportation Fuels: Modeling Transition Dynamics
Welch, C.
2006-02-01
Report focuses on understanding how analytical system modeling and data from AFV experiences could improve our understanding of the dynamic forces governing the transition to a hydrogen future.
Comparison of bifurcation dynamics of turbulent transport models for the L-H transition
Weymiens, W. Blank, H. J. de; Hogeweij, G. M. D.; Paquay, S.
2014-05-15
In more than three decades, a large amount of models and mechanisms have been proposed to describe a very beneficial feature of magnetically confined fusion plasmas: the L-H transition. Bifurcation theory can be used to compare these different models based on their dynamical transition structure. In this paper, we employ bifurcation theory to distinguish two fundamentally different descriptions of the interaction between turbulence levels and sheared flows. The analytic bifurcation analysis characterises the parameter space structure of the transition dynamics. Herewith, in these models three dynamically different types of transitions are characterised, sharp transitions, oscillatory transitions, and smooth transitions. One of the two models has a very robust transition structure and is therefore likely to be more accurate for such a robust phenomenon as the L-H transition. The other model needs more fine-tuning to get non-oscillatory transitions. These conclusions from the analytic bifurcation analysis are confirmed by dedicated numerical simulations, with the newly developed code Bifurcator.
DYNAMIC MODELING STRATEGY FOR FLOW REGIME TRANSITION IN GAS-LIQUID TWO-PHASE FLOWS
X. Wang; X. Sun; H. Zhao
2011-09-01
In modeling gas-liquid two-phase flows, the concept of flow regime has been used to characterize the global interfacial structure of the flows. Nearly all constitutive relations that provide closures to the interfacial transfers in two-phase flow models, such as the two-fluid model, are often flow regime dependent. Currently, the determination of the flow regimes is primarily based on flow regime maps or transition criteria, which are developed for steady-state, fully-developed flows and widely applied in nuclear reactor system safety analysis codes, such as RELAP5. As two-phase flows are observed to be dynamic in nature (fully-developed two-phase flows generally do not exist in real applications), it is of importance to model the flow regime transition dynamically for more accurate predictions of two-phase flows. The present work aims to develop a dynamic modeling strategy for determining flow regimes in gas-liquid two-phase flows through the introduction of interfacial area transport equations (IATEs) within the framework of a two-fluid model. The IATE is a transport equation that models the interfacial area concentration by considering the creation and destruction of the interfacial area, such as the fluid particle (bubble or liquid droplet) disintegration, boiling and evaporation; and fluid particle coalescence and condensation, respectively. For the flow regimes beyond bubbly flows, a two-group IATE has been proposed, in which bubbles are divided into two groups based on their size and shape (which are correlated), namely small bubbles and large bubbles. A preliminary approach to dynamically identifying the flow regimes is provided, in which discriminators are based on the predicted information, such as the void fraction and interfacial area concentration of small bubble and large bubble groups. This method is expected to be applied to computer codes to improve their predictive capabilities of gas-liquid two-phase flows, in particular for the applications in
Dynamic Modeling Strategy for Flow Regime Transition in Gas-Liquid Two-Phase Flows
Xia Wang; Xiaodong Sun; Benjamin Doup; Haihua Zhao
2012-12-01
In modeling gas-liquid two-phase flows, the concept of flow regimes has been widely used to characterize the global interfacial structure of the flows. Nearly all constitutive relations that provide closures to the interfacial transfers in two-phase flow models, such as the two-fluid model, are flow regime dependent. Current nuclear reactor safety analysis codes, such as RELAP5, classify flow regimes using flow regime maps or transition criteria that were developed for steady-state, fully-developed flows. As twophase flows are dynamic in nature, it is important to model the flow regime transitions dynamically to more accurately predict the two-phase flows. The present work aims to develop a dynamic modeling strategy to determine flow regimes in gas-liquid two-phase flows through introduction of interfacial area transport equations (IATEs) within the framework of a two-fluid model. The IATE is a transport equation that models the interfacial area concentration by considering the creation of the interfacial area, fluid particle (bubble or liquid droplet) disintegration, boiling and evaporation, and the destruction of the interfacial area, fluid particle coalescence and condensation. For flow regimes beyond bubbly flows, a two-group IATE has been proposed, in which bubbles are divided into two groups based on their size and shapes, namely group-1 and group-2 bubbles. A preliminary approach to dynamically identify the flow regimes is discussed, in which discriminator s are based on the predicted information, such as the void fraction and interfacial area concentration. The flow regime predicted with this method shows good agreement with the experimental observations.
Kaper, Tasso J. Kramer, Mark A.; Rotstein, Horacio G.
2013-12-15
Rhythmic neuronal oscillations across a broad range of frequencies, as well as spatiotemporal phenomena, such as waves and bumps, have been observed in various areas of the brain and proposed as critical to brain function. While there is a long and distinguished history of studying rhythms in nerve cells and neuronal networks in healthy organisms, the association and analysis of rhythms to diseases are more recent developments. Indeed, it is now thought that certain aspects of diseases of the nervous system, such as epilepsy, schizophrenia, Parkinson's, and sleep disorders, are associated with transitions or disruptions of neurological rhythms. This focus issue brings together articles presenting modeling, computational, analytical, and experimental perspectives about rhythms and dynamic transitions between them that are associated to various diseases.
Finite temperature spin-dynamics and phase transitions in spin-orbital models
Chen, C.-C.
2010-04-29
We study finite temperature properties of a generic spin-orbital model relevant to transition metal compounds, having coupled quantum Heisenberg-spin and Ising-orbital degrees of freedom. The model system undergoes a phase transition, consistent with that of a 2D Ising model, to an orbitally ordered state at a temperature set by short-range magnetic order. At low temperatures the orbital degrees of freedom freeze-out and the model maps onto a quantum Heisenberg model. The onset of orbital excitations causes a rapid scrambling of the spin spectral weight away from coherent spin-waves, which leads to a sharp increase in uniform magnetic susceptibility just below the phase transition, reminiscent of the observed behavior in the Fe-pnictide materials.
Using System Dynamics to Model the Transition to Biofuels in the United States: Preprint
Bush, B.; Duffy, M.; Sandor, D.; Peterson, S.
2008-06-01
Transitioning to a biofuels industry that is expected to displace about 30% of current U.S. gasoline consumption requires a robust biomass-to-biofuels system-of-systems that operates in concert with the existing markets. This paper discusses employing a system dynamics approach to investigate potential market penetration scenarios for cellulosic ethanol and to help government decision makers focus on areas with greatest potential.
Using System Dynamics to Model the Transition to Biofuels in the United States
Bush, B.; Duffy, M.; Sandor, D.; Peterson, S.
2008-01-01
Today, the U.S. consumes almost 21 million barrels of crude oil per day; approximately 60% of the U.S. demand is supplied by imports. The transportation sector alone accounts for two-thirds of U.S. petroleum use. Biofuels, liquid fuels produced from domestically-grown biomass, have the potential to displace about 30% of current U.S. gasoline consumption. Transitioning to a biofuels industry on this scale will require the creation of a robust biomass-to-biofuels system-of-systems that operates in concert with the existing agriculture, forestry, energy, and transportation markets. The U.S. Department of Energy is employing a system dynamics approach to investigate potential market penetration scenarios for cellulosic ethanol, and to aid decision makers in focusing government actions on the areas with greatest potential to accelerate the deployment of biofuels and ultimately reduce the nationpsilas dependence on imported oil.
Driven Skyrmions and Dynamical Transitions in Chiral Magnets...
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Driven Skyrmions and Dynamical Transitions in Chiral Magnets Citation Details In-Document Search Title: Driven Skyrmions and Dynamical Transitions in Chiral Magnets Authors: Lin, ...
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Transit
Energy Transition Model | Open Energy Information
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Transition Model Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Energy Transition Model AgencyCompany Organization: Quintel Intelligence Sector: Energy Topics:...
Dynamical transitions in large systems of mean field-coupled...
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chaos and cluster states Citation Details In-Document Search Title: Dynamical transitions in large systems of mean field-coupled Landau-Stuart oscillators: Extensive chaos and ...
Dynamic Analysis of Fuel Cycle Transitioning
Brent Dixon; Steve Piet; David Shropshire; Gretchen Matthern
2009-09-01
This paper examines the time-dependent dynamics of transitioning from a once-through fuel cycle to a closed fuel cycle. The once-through system involves only Light Water Reactors (LWRs) operating on uranium oxide fuel UOX), while the closed cycle includes both LWRs and fast spectrum reactors (FRs) in either a single-tier system or two-tier fuel system. The single-tier system includes full transuranic recycle in FRs while the two-tier system adds one pass of mixed oxide uranium-plutonium (MOX U-Pu) fuel in the LWR. While the analysis primarily focuses on burner fast reactors, transuranic conversion ratios up to 1.0 are assessed and many of the findings apply to any fuel cycle transitioning from a thermal once-through system to a synergistic thermal-fast recycle system. These findings include uranium requirements for a range of nuclear electricity growth rates, the importance of back end fuel cycle facility timing and magnitude, the impact of employing a range of fast reactor conversion ratios, system sensitivity to used fuel cooling time prior to recycle, impacts on a range of waste management indicators, and projected electricity cost ranges for once-through, single-tier and two-tier systems. The study confirmed that significant waste management benefits can be realized as soon as recycling is initiated, but natural uranium savings are minimal in this century. The use of MOX in LWRs decouples the development of recycle facilities from fast reactor fielding, but also significantly delays and limits fast reactor deployment. In all cases, fast reactor deployment was significantly below than predicted by static equilibrium analyses.
Palo, P.A.; Meggitt, D.J.; Nordell, W.J.
1983-05-01
This paper presents a summary of the development and validation of undersea cable dynamics computer models by the Naval Civil Engineering Laboratory (NCEL) under the sponsorship of the Naval Facilities Engineering Command. These models allow for the analysis of both small displacement (strumming) and large displacement (static and dynamic) deformations of arbitrarily configured cable structures. All of the large displacement models described in this paper are available to the public. This paper does not emphasize the theoretical development of the models (this information is available in other references) but emphasizes the various features of the models, the comparisons between model output and experimental data, and applications for which the models have been used.
U.S. Department of Energy (DOE) all webpages (Extended Search)
Dynamics Model content top Chemical Supply Chain Analysis Posted by Admin on Mar 1, 2012 in | Comments 0 comments Chemical Supply Chain Analysis NISAC has developed a range of...
Dynamic pathway of the photoinduced magnetic phase transition...
U.S. Department of Energy (DOE) all webpages (Extended Search)
Dynamic pathway of the photoinduced magnetic phase transition of multiferroic TbMnO3 Wednesday, November 25, 2015 - 3:00pm SLAC, Redtail Hawk Conference Room 108A Speaker:...
the-schedule-based-transit-model
U.S. Department of Energy (DOE) all webpages (Extended Search)
The Schedule-Based transit model of the Chicago Metropolitan Area Vadim Sokolov Transportation Research and Analysis Computing Center Argonne National Laboratory List of Authors ================ Vadim Sokolov Transportation Research and Analysis Computing Center Argonne National Laboratory 277 International Drive West Chicago, IL 60185 Abstract ========= Usually public transit systems are modeled using so called frequency based approach. In this case transit route times are defined in terms of
UNIVERSALITY OF PHASE TRANSITION DYNAMICS: TOPOLOGICAL DEFECTS FROM SYMMETRY BREAKING
Zurek, Wojciech H.; Del Campo, Adolfo
2014-02-13
In the course of a non-equilibrium continuous phase transition, the dynamics ceases to be adiabatic in the vicinity of the critical point as a result of the critical slowing down (the divergence of the relaxation time in the neighborhood of the critical point). This enforces a local choice of the broken symmetry and can lead to the formation of topological defects. The Kibble-Zurek mechanism (KZM) was developed to describe the associated nonequilibrium dynamics and to estimate the density of defects as a function of the quench rate through the transition. During recent years, several new experiments investigating formation of defects in phase transitions induced by a quench both in classical and quantum mechanical systems were carried out. At the same time, some established results were called into question. We review and analyze the Kibble-Zurek mechanism focusing in particular on this surge of activity, and suggest possible directions for further progress.
Integrated Market Modeling of Hydrogen Transition Scenarios with...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Integrated Market Modeling of Hydrogen Transition Scenarios with HyTrans Integrated Market Modeling of Hydrogen Transition Scenarios with HyTrans Presentation by Paul Leiby of Oak ...
Linking the micro and macro: L-H transition dynamics and threshold...
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Linking the micro and macro: L-H transition dynamics and threshold physics Citation Details In-Document Search Title: Linking the micro and macro: L-H transition dynamics and ...
HyPro: Modeling the Hydrogen Transition
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
HyPro: Modeling the H 2 Transition Brian James Directed Technologies, Inc. 9 May 2007 This presentation does not contain any proprietary, confidential, or otherwise restricted information Directed Technologies, Inc. 09 May 2007 2 Outline Model Overview Results Summary Cost & Methodology Assumptions Directed Technologies, Inc. 09 May 2007 3 Project Objectives Overall Create a tool robust enough to test the impact of different assumptions on the development of hydrogen infrastructure and
Dynamical bifurcation as a semiclassical counterpart of a quantum phase transition
Buonsante, P.; Vezzani, A.
2011-12-15
We illustrate how dynamical transitions in nonlinear semiclassical models can be recognized as phase transitions in the corresponding--inherently linear--quantum model, where, in a statistical-mechanics framework, the thermodynamic limit is realized by letting the particle population go to infinity at fixed size. We focus on lattice bosons described by the Bose-Hubbard (BH) model and discrete self-trapping (DST) equations at the quantum and semiclassical levels, respectively. After showing that the Gaussianity of the quantum ground states is broken at the phase transition, we evaluate finite-population effects by introducing a suitable scaling hypothesis; we work out the exact value of the critical exponents and provide numerical evidence confirming our hypothesis. Our analytical results rely on a general scheme obtained from a large-population expansion of the eigenvalue equation of the BH model. In this approach the DST equations resurface as solutions of the zeroth-order problem.
Space and time renormalization in phase transition dynamics
Francuz, Anna; Dziarmaga, Jacek; Gardas, Bartłomiej; Zurek, Wojciech H.
2016-02-18
Here, when a system is driven across a quantum critical point at a constant rate, its evolution must become nonadiabatic as the relaxation time τ diverges at the critical point. According to the Kibble-Zurek mechanism (KZM), the emerging post-transition excited state is characterized by a finite correlation length ξˆ set at the time tˆ=τˆ when the critical slowing down makes it impossible for the system to relax to the equilibrium defined by changing parameters. This observation naturally suggests a dynamical scaling similar to renormalization familiar from the equilibrium critical phenomena. We provide evidence for such KZM-inspired spatiotemporal scaling by investigatingmore » an exact solution of the transverse field quantum Ising chain in the thermodynamic limit.« less
Jaiswal, Abhishek; Egami, Takeshi; Zhang, Yang
2015-04-01
The phase behavior of multi-component metallic liquids is exceedingly complex because of the convoluted many-body and many-elemental interactions. Herein, we present systematic studies of the dynamic aspects of such a model ternary metallic liquid Cu40Zr51Al9 using molecular dynamics simulation with embedded atom method. We observed a dynamical crossover from Arrhenius to super-Arrhenius behavior in the transport properties (diffusion coefficient, relaxation times, and shear viscosity) bordered at Tx ~1300K. Unlike in many molecular and macromolecular liquids, this crossover phenomenon occurs in the equilibrium liquid state well above the melting temperature of the system (Tm ~ 900K), and the crossover temperature ismore » roughly twice of the glass-transition temperature (Tg). Below Tx, we found the elemental dynamics decoupled and the Stokes-Einstein relation broke down, indicating the onset of heterogeneous spatially correlated dynamics in the system mediated by dynamic communications among local configurational excitations. To directly characterize and visualize the correlated dynamics, we employed a non-parametric, unsupervised machine learning technique and identified dynamical clusters of atoms with similar atomic mobility. The revealed average dynamical cluster size shows an accelerated increase below Tx and mimics the trend observed in other ensemble averaged quantities that are commonly used to quantify the spatially heterogeneous dynamics such as the non-Gaussian parameter and the four-point correlation function.« less
First-order electroweak phase transition in the standard model...
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First-order electroweak phase transition in the standard model with a low cutoff Citation Details In-Document Search Title: First-order electroweak phase transition in the standard ...
Agent-Based Modeling and Simulation for Hydrogen Transition Analysis
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Agent Agent - - Based Modeling Based Modeling and Simulation (ABMS) and Simulation (ABMS) for Hydrogen Transition for Hydrogen Transition Analysis Analysis Marianne Mintz Hydrogen Transition Analysis Workshop US Department of Energy January 26, 2006 Objectives and Scope for Phase 1 2 Analyze the hydrogen infrastructure development as a complex adaptive system using an agent-based modeling and simulation (ABMS) approach Develop an ABMS model to simulate the evolution of that system, spanning the
Pfeffer, A; Das, S; Lawless, D; Ng, B
2006-10-10
Many dynamic systems involve a number of entities that are largely independent of each other but interact with each other via a subset of state variables. We present global/local dynamic models (GLDMs) to capture these kinds of systems. In a GLDM, the state of an entity is decomposed into a globally influenced state that depends on other entities, and a locally influenced state that depends only on the entity itself. We present an inference algorithm for GLDMs called global/local particle filtering, that introduces the principle of reasoning globally about global dynamics and locally about local dynamics. We have applied GLDMs to an asymmetric urban warfare environment, in which enemy units form teams to attack important targets, and the task is to detect such teams as they form. Experimental results for this application show that global/local particle filtering outperforms ordinary particle filtering and factored particle filtering.
Development of a Dynamic DOE Calibration Model
A dynamic heavy duty diesel engine model was developed. The model can be applied for calibration and control system optimization.
Modeling-Computer Simulations At Walker-Lane Transitional Zone...
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navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Activity: Modeling-Computer Simulations At Walker-Lane Transitional Zone Region (Laney, 2005) Exploration...
Modeling-Computer Simulations At Walker-Lane Transitional Zone...
Open Energy Information (Open El) [EERE & EIA]
navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Activity: Modeling-Computer Simulations At Walker-Lane Transitional Zone Region (Pritchett, 2004) Exploration...
Modeling-Computer Simulations At Walker-Lane Transitional Zone...
Open Energy Information (Open El) [EERE & EIA]
navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Activity: Modeling-Computer Simulations At Walker-Lane Transitional Zone Region (Biasi, Et Al., 2009) Exploration...
An improved model for the transit entropy of monatomic liquids
Wallace, Duane C; Chisolm, Eric D; Bock, Nicolas
2009-01-01
In the original formulation of V-T theory for monatomic liquid dynamics, the transit contribution to entropy was taken to be a universal constant, calibrated to the constant-volume entropy of melting. This model suffers two deficiencies: (a) it does not account for experimental entropy differences of {+-}2% among elemental liquids, and (b) it implies a value of zero for the transit contribution to internal energy. The purpose of this paper is to correct these deficiencies. To this end, the V-T equation for entropy is fitted to an overall accuracy of {+-}0.1% to the available experimental high temperature entropy data for elemental liquids. The theory contains two nuclear motion contributions: (a) the dominant vibrational contribution S{sub vib}(T/{theta}{sub 0}), where T is temperature and {theta}{sub 0} is the vibrational characteristic temperature, and (b) the transit contribution S{sub tr}(T/{theta}{sub tr}), where {theta}{sub tr} is a scaling temperature for each liquid. The appearance of a common functional form of S{sub tr} for all the liquids studied is a property of the experimental data, when analyzed via the V-T formula. The resulting S{sub tr} implies the correct transit contribution to internal energy. The theoretical entropy of melting is derived, in a single formula applying to normal and anomalous melting alike. An ab initio calculation of {theta}{sub 0}, based on density functional theory, is reported for liquid Na and Cu. Comparison of these calculations with the above analysis of experimental entropy data provides verification of V-T theory. In view of the present results, techniques currently being applied in ab initio simulations of liquid properties can be employed to advantage in the further testing and development of V-T theory.
Linking the micro and macro: L-H transition dynamics and threshold physics
Malkov, M. A. Diamond, P. H.; Miki, K.; Rice, J. E.; Tynan, G. R.
2015-03-15
The links between the microscopic dynamics and macroscopic threshold physics of the L → H transition are elucidated. Emphasis is placed on understanding the physics of power threshold scalings, and especially on understanding the minimum in the power threshold as a function of density P{sub thr} (n). By extending a numerical 1D model to evolve both electron and ion temperatures, including collisional coupling, we find that the decrease in P{sub thr} (n) along the low-density branch is due to the combination of an increase in collisional electron-to-ion energy transfer and an increase in the heating fraction coupled to the ions. Both processes strengthen the edge diamagnetic electric field needed to lock in the mean electric field shear for the L→H transition. The increase in P{sub thr} (n) along the high-density branch is due to the increase with ion collisionality of damping of turbulence-driven shear flows. Turbulence driven shear flows are needed to trigger the transition by extracting energy from the turbulence. Thus, we identify the critical transition physics components of the separatrix ion heat flux and the zonal flow excitation. The model reveals a power threshold minimum in density scans as a crossover between the threshold decrease supported by an increase in heat fraction received by ions (directly or indirectly, from electrons) and a threshold increase, supported by the rise in shear flow damping. The electron/ion heating mix emerges as important to the transition, in that it, together with electron-ion coupling, regulates the edge diamagnetic electric field shear. The importance of possible collisionless electron-ion heat transfer processes is explained.
Jaiswal, Abhishek; Egami, Takeshi; Zhang, Yang
2015-04-01
The phase behavior of multi-component metallic liquids is exceedingly complex because of the convoluted many-body and many-elemental interactions. Herein, we present systematic studies of the dynamic aspects of such a model ternary metallic liquid Cu_{40}Zr_{51}Al_{9} using molecular dynamics simulation with embedded atom method. We observed a dynamical crossover from Arrhenius to super-Arrhenius behavior in the transport properties (diffusion coefficient, relaxation times, and shear viscosity) bordered at T_{x} ~1300K. Unlike in many molecular and macromolecular liquids, this crossover phenomenon occurs in the equilibrium liquid state well above the melting temperature of the system (T_{m} ~ 900K), and the crossover temperature is roughly twice of the glass-transition temperature (T_{g}). Below T_{x}, we found the elemental dynamics decoupled and the Stokes-Einstein relation broke down, indicating the onset of heterogeneous spatially correlated dynamics in the system mediated by dynamic communications among local configurational excitations. To directly characterize and visualize the correlated dynamics, we employed a non-parametric, unsupervised machine learning technique and identified dynamical clusters of atoms with similar atomic mobility. The revealed average dynamical cluster size shows an accelerated increase below T_{x} and mimics the trend observed in other ensemble averaged quantities that are commonly used to quantify the spatially heterogeneous dynamics such as the non-Gaussian parameter and the four-point correlation function.
Hydrogen Transition (HyTRANS) Model
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
optimization of an objective function that reflects private costs and benefits. ... Platform, Requirements & Availability HyTRANS is a dynamic, non- linear optimization, ...
Protein-Style Dynamical Transition in a non-Biological Polymer...
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Protein-Style Dynamical Transition in a non-Biological Polymer and a non-Aqueous Solvent ... This content will become publicly available on January 1, 2017 Title: Protein-Style ...
Regional Dynamics Model (REDYN) | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
use the REDYN model to estimate the effects of actions and policies on people and the economy. The REDYN model powers the unique Regional Dynamics Economic Service, an...
The electroweak phase transition in the Inert Doublet Model
Blinov, Nikita; Profumo, Stefano; Stefaniak, Tim
2015-07-21
We study the strength of a first-order electroweak phase transition in the Inert Doublet Model (IDM), where particle dark matter (DM) is comprised of the lightest neutral inert Higgs boson. We improve over previous studies in the description and treatment of the finite-temperature effective potential and of the electroweak phase transition. We focus on a set of benchmark models inspired by the key mechanisms in the IDM leading to a viable dark matter particle candidate, and illustrate how to enhance the strength of the electroweak phase transition by adjusting the masses of the yet undiscovered IDM Higgs states. We argue that across a variety of DM masses, obtaining a strong enough first-order phase transition is a generic possibility in the IDM. We find that due to direct dark matter searches and collider constraints, a sufficiently strong transition and a thermal relic density matching the universal DM abundance is possible only in the Higgs funnel regime.
Brady, Nathaniel F.; Appavoo, Kannatassen; Seo, Minah; Nag, Joyeeta; Prasankumar, Rohit P.; Haglund, Richard F.; Hilton, David J.
2016-03-02
Here we report on ultrafast optical investigations of the light-induced insulator-to-metal phase transition in vanadium dioxide with controlled disorder generated by substrate mismatch. These results reveal common dynamics of this optically-induced phase transition that are independent of this disorder. Lastly, above the fluence threshold for completing the transition to the rutile crystalline phase, we find a common time scale, independent of sample morphology, of 40.5 ± 2 ps that is consistent with nucleation and growth dynamics of the R phase from the parent M1 ground state.
Development of one-equation transition/turbulence models
Edwards, J.R.; Roy, C.J.; Blottner, F.G.; Hassan, H.A.
2000-01-14
This paper reports on the development of a unified one-equation model for the prediction of transitional and turbulent flows. An eddy viscosity--transport equation for nonturbulent fluctuation growth based on that proposed by Warren and Hassan is combined with the Spalart-Allmaras one-equation model for turbulent fluctuation growth. Blending of the two equations is accomplished through a multidimensional intermittency function based on the work of Dhawan and Narasimha. The model predicts both the onset and extent of transition. Low-speed test cases include transitional flow over a flat plate, a single element airfoil, and a multi-element airfoil in landing configuration. High-speed test cases include transitional Mach 3.5 flow over a 5{degree} cone and Mach 6 flow over a flared-cone configuration. Results are compared with experimental data, and the grid-dependence of selected predictions is analyzed.
HyPro: Modeling the Hydrogen Transition
Office of Energy Efficiency and Renewable Energy (EERE)
Presentation by Brian James of Directed Technologies at the Joint Meeting on Hydrogen Delivery Modeling and Analysis, May 8-9, 2007
Modeling Temporal Behavior in Large Networks: A Dynamic Mixed-Membership Model
Rossi, R; Gallagher, B; Neville, J; Henderson, K
2011-11-11
Given a large time-evolving network, how can we model and characterize the temporal behaviors of individual nodes (and network states)? How can we model the behavioral transition patterns of nodes? We propose a temporal behavior model that captures the 'roles' of nodes in the graph and how they evolve over time. The proposed dynamic behavioral mixed-membership model (DBMM) is scalable, fully automatic (no user-defined parameters), non-parametric/data-driven (no specific functional form or parameterization), interpretable (identifies explainable patterns), and flexible (applicable to dynamic and streaming networks). Moreover, the interpretable behavioral roles are generalizable, computationally efficient, and natively supports attributes. We applied our model for (a) identifying patterns and trends of nodes and network states based on the temporal behavior, (b) predicting future structural changes, and (c) detecting unusual temporal behavior transitions. We use eight large real-world datasets from different time-evolving settings (dynamic and streaming). In particular, we model the evolving mixed-memberships and the corresponding behavioral transitions of Twitter, Facebook, IP-Traces, Email (University), Internet AS, Enron, Reality, and IMDB. The experiments demonstrate the scalability, flexibility, and effectiveness of our model for identifying interesting patterns, detecting unusual structural transitions, and predicting the future structural changes of the network and individual nodes.
Molecular dynamics insight to phase transition in n-alkanes with carbon nanofillers
Rastogi, Monisha; Vaish, Rahul
2015-05-15
The present work aims to investigate the phase transition, dispersion and diffusion behavior of nanocomposites of carbon nanotube (CNT) and straight chain alkanes. These materials are potential candidates for organic phase change materials(PCMs) and have attracted flurry of research recently. Accurate experimental evaluation of the mass, thermal and transport properties of such composites is both difficult as well as economically taxing. Additionally it is crucial to understand the factors that results in modification or enhancement of their characteristic at atomic or molecular level. Classical molecular dynamics approach has been extended to elucidate the same. Bulk atomistic models have been generated and subjected to rigorous multistage equilibration. To reaffirm the approach, both canonical and constant-temperature, constant- pressure ensembles were employed to simulate the models under consideration. Explicit determination of kinetic, potential, non-bond and total energy assisted in understanding the enhanced thermal and transport property of the nanocomposites from molecular point of view. Crucial parameters including mean square displacement and simulated self diffusion coefficient precisely define the balance of the thermodynamic and hydrodynamic interactions. Radial distribution function also reflected the density variation, strength and mobility of the nanocomposites. It is expected that CNT functionalization could improve the dispersion within n-alkane matrix. This would further ameliorate the mass and thermal properties of the composite. Additionally, the determined density was in good agreement with experimental data. Thus, molecular dynamics can be utilized as a high throughput technique for theoretical investigation of nanocomposites PCMs.
Quantitative Modeling of High Temperature Magnetization Dynamics
Zhang, Shufeng
2009-03-01
Final Technical Report Project title: Quantitative Modeling of High Temperature Magnetization Dynamics DOE/Office of Science Program Manager Contact: Dr. James Davenport
The Challenges to Coupling Dynamic Geospatial Models
Goldstein, N
2006-06-23
Many applications of modeling spatial dynamic systems focus on a single system and a single process, ignoring the geographic and systemic context of the processes being modeled. A solution to this problem is the coupled modeling of spatial dynamic systems. Coupled modeling is challenging for both technical reasons, as well as conceptual reasons. This paper explores the benefits and challenges to coupling or linking spatial dynamic models, from loose coupling, where information transfer between models is done by hand, to tight coupling, where two (or more) models are merged as one. To illustrate the challenges, a coupled model of Urbanization and Wildfire Risk is presented. This model, called Vesta, was applied to the Santa Barbara, California region (using real geospatial data), where Urbanization and Wildfires occur and recur, respectively. The preliminary results of the model coupling illustrate that coupled modeling can lead to insight into the consequences of processes acting on their own.
Casten, R. F.; Bonatsos, Dennis; McCutchan, E. A.
2009-01-28
Recently, a new signature for quantum phase transitional regions has been discussed. This signature, based on degeneracies of yrast and intrinsic excitations, can distinguish first and second order phase transitions, and is valid not only at or near the analytic critical points described by X(5) and E(5), but along the phase transitional line connecting them as well. In addition, a study of a number of recent analytic solutions to the Bohr Hamiltonian and of the dynamical symmetries of the IBA Hamiltonian has revealed a set of extremely simple and general analytic formulas that describe the energies of 0{sup +} states. For the case of flat-bottomed geometrical potentials, the formula depends solely on the number of relevant dimensions. For the IBA (large boson number limit) a single formula describes all three dynamical symmetries.
Development of a One-Equation Transition/Turbulence Model
EDWARDS,JACK R.; ROY,CHRISTOPHER J.; BLOTTNER,FREDERICK G.; HASSAN,HASSAN A.
2000-09-26
This paper reports on the development of a unified one-equation model for the prediction of transitional and turbulent flows. An eddy viscosity - transport equation for non-turbulent fluctuation growth based on that proposed by Warren and Hassan (Journal of Aircraft, Vol. 35, No. 5) is combined with the Spalart-Allmaras one-equation model for turbulent fluctuation growth. Blending of the two equations is accomplished through a multidimensional intermittence function based on the work of Dhawan and Narasimha (Journal of Fluid Mechanics, Vol. 3, No. 4). The model predicts both the onset and extent of transition. Low-speed test cases include transitional flow over a flat plate, a single element airfoil, and a multi-element airfoil in landing configuration. High-speed test cases include transitional Mach 3.5 flow over a 5{degree} cone and Mach 6 flow over a flared-cone configuration. Results are compared with experimental data, and the spatial accuracy of selected predictions is analyzed.
Very Large System Dynamics Models - Lessons Learned
Jacob J. Jacobson; Leonard Malczynski
2008-10-01
This paper provides lessons learned from developing several large system dynamics (SD) models. System dynamics modeling practice emphasize the need to keep models small so that they are manageable and understandable. This practice is generally reasonable and prudent; however, there are times that large SD models are necessary. This paper outlines two large SD projects that were done at two Department of Energy National Laboratories, the Idaho National Laboratory and Sandia National Laboratories. This paper summarizes the models and then discusses some of the valuable lessons learned during these two modeling efforts.
Dynamics Modelling of Biolistic Gene Guns
Zhang, M.; Tao, W.; Pianetta, P.A.
2009-06-04
The gene transfer process using biolistic gene guns is a highly dynamic process. To achieve good performance, the process needs to be well understood and controlled. Unfortunately, no dynamic model is available in the open literature for analysing and controlling the process. This paper proposes such a model. Relationships of the penetration depth with the helium pressure, the penetration depth with the acceleration distance, and the penetration depth with the micro-carrier radius are presented. Simulations have also been conducted. The results agree well with experimental results in the open literature. The contribution of this paper includes a dynamic model for improving and manipulating performance of the biolistic gene gun.
Simple Dynamic Gasifier Model That Runs in Aspen Dynamics
Robinson, P.J.; Luyben, W.L.
2008-10-15
Gasification (or partial oxidation) is a vital component of 'clean coal' technology. Sulfur and nitrogen emissions can be reduced, overall energy efficiency is increased, and carbon dioxide recovery and sequestration are facilitated. Gasification units in an electric power generation plant produce a fuel for driving combustion turbines. Gasification units in a chemical plant generate gas, which can be used to produce a wide spectrum of chemical products. Future plants are predicted to be hybrid power/chemical plants with gasification as the key unit operation. The widely used process simulator Aspen Plus provides a library of models that can be used to develop an overall gasifier model that handles solids. So steady-state design and optimization studies of processes with gasifiers can be undertaken. This paper presents a simple approximate method for achieving the objective of having a gasifier model that can be exported into Aspen Dynamics. The basic idea is to use a high molecular weight hydrocarbon that is present in the Aspen library as a pseudofuel. This component should have the same 1:1 hydrogen-to-carbon ratio that is found in coal and biomass. For many plantwide dynamic studies, a rigorous high-fidelity dynamic model of the gasifier is not needed because its dynamics are very fast and the gasifier gas volume is a relatively small fraction of the total volume of the entire plant. The proposed approximate model captures the essential macroscale thermal, flow, composition, and pressure dynamics. This paper does not attempt to optimize the design or control of gasifiers but merely presents an idea of how to dynamically simulate coal gasification in an approximate way.
Dynamics and heterogeneity of a fate determinant during transition towards cell differentiation
Peláez, Nicolás; Gavalda-Miralles, Arnau; Wang, Bao; Navarro, Heliodoro Tejedor; Gudjonson, Herman; Rebay, Ilaria; Dinner, Aaron R.; Katsaggelos, Aggelos K.; Amaral, Luís AN; Carthew, Richard W.
2015-11-19
Yan is an ETS-domain transcription factor responsible for maintaining Drosophila eye cells in a multipotent state. Yan is at the core of a regulatory network that determines the time and place in which cells transit from multipotency to one of several differentiated lineages. Using a fluorescent reporter for Yan expression, we observed a biphasic distribution of Yan in multipotent cells, with a rapid inductive phase and slow decay phase. Transitions to various differentiated states occurred over the course of this dynamic process, suggesting that Yan expression level does not strongly determine cell potential. Consistent with this conclusion, perturbing Yan expressionmore » by varying gene dosage had no effect on cell fate transitions. However, we observed that as cells transited to differentiation, Yan expression became highly heterogeneous and this heterogeneity was transient. Signals received via the EGF Receptor were necessary for the transience in Yan noise since genetic loss caused sustained noise. Since these signals are essential for eye cells to differentiate, we suggest that dynamic heterogeneity of Yan is a necessary element of the transition process, and cell states are stabilized through noise reduction.« less
Swarm Intelligence for Urban Dynamics Modelling
Ghnemat, Rawan; Bertelle, Cyrille; Duchamp, Gerard H. E.
2009-04-16
In this paper, we propose swarm intelligence algorithms to deal with dynamical and spatial organization emergence. The goal is to model and simulate the developement of spatial centers using multi-criteria. We combine a decentralized approach based on emergent clustering mixed with spatial constraints or attractions. We propose an extension of the ant nest building algorithm with multi-center and adaptive process. Typically, this model is suitable to analyse and simulate urban dynamics like gentrification or the dynamics of the cultural equipment in urban area.
Integrated Market Modeling of Hydrogen Transition Scenarios with HyTrans |
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Department of Energy Integrated Market Modeling of Hydrogen Transition Scenarios with HyTrans Integrated Market Modeling of Hydrogen Transition Scenarios with HyTrans Presentation by Paul Leiby of Oak Ridge National Laboratory at the Joint Meeting on Hydrogen Delivery Modeling and Analysis, May 8-9, 2007 deliv_analysis_leiby.pdf (740.06 KB) More Documents & Publications DOE Hydrogen Transition Analysis Workshop Hydrogen Policy and Analyzing the Transition Hydrogen Transition Study
The glass transition temperature of glassy polymers using dynamic mechanical analysis
Rodriguez, E.L.
1994-09-01
Dynamic Mechanical Analysis (DMA) is presented for four glassy polymers. Poly(vinyl acetate), poly(vinyl chloride), poly(styrene), and poly(carbonate) were studied as a function of the heating rate using ramp and step heating programs and a constant frequency of 1 Hz. The effect of frequency on the dynamic mechanical parameters was also examined from 0.01 Hz to 10 Hz. The dynamic elastic storage modulus (E{double_prime}), the dynamic elastic loss modulus (E{double_prime}) and the tan{delta} (E{double_prime}/E{prime}) were affected by both the heating rate and the frequency. Apparent activation energies for the glass transition were also determined for the four polymers which were in the range from 98 of 194 kcal/mol.
Protein-style dynamical transition in a non-biological polymer and a non-aqueous solvent
Mamontov, E.; Sharma, V. K.; Borreguero, J. M.; Tyagi, M.
2016-03-15
Using neutron scattering and molecular dynamics simulation, techniques most often associated with protein dynamical transition studies, we have investigated the microscopic dynamics of one of the most common polymers, polystyrene, which was exposed to toluene vapor, mimicking the process of protein hydration from water vapor. Polystyrene with adsorbed toluene is an example of a solvent-solute system, which, unlike biopolymers, is anhydrous and lacks hydrogen bonding. Nevertheless, it exhibits the essential traits of the dynamical transition in biomolecules, such as a specific dependence of the microscopic dynamics of both solvent and host on the temperature and the amount of solvent adsorbed.more » Ultimately, we conclude that the protein dynamical transition is a manifestation of a universal solvent-solute dynamical relationship, which is not specific to either biomolecules as solute, or aqueous media as solvent, or even a particular type of interactions between solvent and solute.« less
Bettencourt, Luis M. A.
2001-02-15
I consider several Langevin and Fokker-Planck classes of dynamics for scalar field theories in contact with a thermal bath at temperature T. These models have been applied recently in the numerical description of the dynamics of second order phase transitions and associated topological defect formation as well as in other studies of the dynamics of critical phenomena. Closed form solutions of the Fokker-Planck equation are given for a harmonic potential and a dynamical mean-field approximation is developed. These methods allow for an analytical discussion of the behavior of the theories in several circumstances of interest such as critical slowing down at a second order transition and the development of spinodal instabilities.
Sabin-to-Mahoney Transition Model of Quasispecies Replication
Energy Science and Technology Software Center (OSTI)
2009-05-31
Qspp is an agent-based stochastic simulation model of the Poliovirus Sabin-to-Mahoney transition. This code simulates a cell-to-cell model of Poliovirus replication. The model tracks genotypes (virus genomes) as they are replicated in cells, and as the cells burst and release particles into the medium of a culture dish. An inoculum is then taken from the pool of virions and is used to inoculate cells on a new dish. This process repeats. The Sabin genotype comprisesmore » the initial inoculum. Nucleotide positions that match the Sabin1 (vaccine strain) and Mahoney (wild type) genotypes, as well as the neurovirulent phenotype (from the literature) are enumerated as constants.« less
Zachara, John M.; Chen, Xingyuan; Murray, Chris; Hammond, Glenn
2016-03-04
A well-field within a uranium (U) plume in the groundwater-surface water transition zone was monitored for a 3 year period for water table elevation and dissolved solutes. The plume discharges to the Columbia River, which displays a dramatic spring stage surge resulting from snowmelt. Groundwater exhibits a low hydrologic gradient and chemical differences with river water. River water intrudes the site in spring. Specific aims were to assess the impacts of river intrusion on dissolved uranium (Uaq), specific conductance (SpC), and other solutes, and to discriminate between transport, geochemical, and source term heterogeneity effects. As a result of water tablemore » elevation fluctuations, river water intrusion, and changes in groundwater flow directions, time series trends for Uaq and SpC were found to be complex and displayed large temporal and well-to-well variability. The wells were clustered into subsets exhibiting common behaviors resulting from the intrusion dynamics of river water and the location of source terms. Hot-spots in Uaq varied in location with increasing water table elevation through the combined effects of advection and source term location. Heuristic reactive transport modeling with PFLOTRAN demonstrated that mobilized Uaq was transported between wells and source terms in complex trajectories, and was diluted as river water entered and exited the groundwater system. Moreover, while Uaq time-series concentration trends varied significantly from year-to-year as a result of climate-caused differences in the spring hydrograph, common and partly predictable response patterns were observed that were driven by water table elevation, and the extent and duration of river water intrusion.« less
Zachara, John M.; Chen, Xingyuan; Murray, Chris; Hammond, Glenn
2016-03-04
In this study, a well-field within a uranium (U) plume in the groundwater-surface water transition zone was monitored for a 3 year period for water table elevation and dissolved solutes. The plume discharges to the Columbia River, which displays a dramatic spring stage surge resulting from snowmelt. Groundwater exhibits a low hydrologic gradient and chemical differences with river water. River water intrudes the site in spring. Specific aims were to assess the impacts of river intrusion on dissolved uranium (Uaq), specific conductance (SpC), and other solutes, and to discriminate between transport, geochemical, and source term heterogeneity effects. Time series trendsmore » for Uaq and SpC were complex and displayed large temporal and well-to-well variability as a result of water table elevation fluctuations, river water intrusion, and changes in groundwater flow directions. The wells were clustered into subsets exhibiting common behaviors resulting from the intrusion dynamics of river water and the location of source terms. Hot-spots in Uaq varied in location with increasing water table elevation through the combined effects of advection and source term location. Heuristic reactive transport modeling with PFLOTRAN demonstrated that mobilized Uaq was transported between wells and source terms in complex trajectories, and was diluted as river water entered and exited the groundwater system. While Uaq time-series concentration trends varied significantly from year-to-year as a result of climate-caused differences in the spring hydrograph, common and partly predictable response patterns were observed that were driven by water table elevation, and the extent and duration of river water intrusion.« less
Model for Aggregated Water Heater Load Using Dynamic Bayesian Networks
Vlachopoulou, Maria; Chin, George; Fuller, Jason C.; Lu, Shuai; Kalsi, Karanjit
2012-07-19
The transition to the new generation power grid, or smart grid, requires novel ways of using and analyzing data collected from the grid infrastructure. Fundamental functionalities like demand response (DR), that the smart grid needs, rely heavily on the ability of the energy providers and distributors to forecast the load behavior of appliances under different DR strategies. This paper presents a new model of aggregated water heater load, based on dynamic Bayesian networks (DBNs). The model has been validated against simulated data from an open source distribution simulation software (GridLAB-D). The results presented in this paper demonstrate that the DBN model accurately tracks the load profile curves of aggregated water heaters under different testing scenarios.
Modeling of Reactor Kinetics and Dynamics
Matthew Johnson; Scott Lucas; Pavel Tsvetkov
2010-09-01
In order to model a full fuel cycle in a nuclear reactor, it is necessary to simulate the short time-scale kinetic behavior of the reactor as well as the long time-scale dynamics that occur with fuel burnup. The former is modeled using the point kinetics equations, while the latter is modeled by coupling fuel burnup equations with the kinetics equations. When the equations are solved simultaneously with a nonlinear equation solver, the end result is a code with the unique capability of modeling transients at any time during a fuel cycle.
Phase transitions in a reaction-diffusion model on a line with boundaries
Khorrami, Mohammad Aghamohammadi, Amir
2014-03-15
A one-dimensional model on a line of length L is investigated, which involves particle diffusion as well as single particle annihilation. There are also creation and annihilation at the boundaries. The static and dynamical behaviors of the system are studied. It is seen that the system could exhibit a dynamical phase transition. For small drift velocities, the relaxation time does not depend on the absorption rates at the boundaries. This is the fast phase. For large velocities, the smaller of the absorption rates at boundaries enter the relaxation rate and makes it longer. This is the slow phase. Finally, the effect of a random particle creation in the bulk is also investigated.
Exact results for models of multichannel quantum nonadiabatic transitions
Sinitsyn, N. A.
2014-12-11
We consider nonadiabatic transitions in explicitly time-dependent systems with Hamiltonians of the form Hˆ(t)=Aˆ+Bˆt+Cˆ/t, where t is time and Aˆ,Bˆ,Cˆ are Hermitian N × N matrices. We show that in any model of this type, scattering matrix elements satisfy nontrivial exact constraints that follow from the absence of the Stokes phenomenon for solutions with specific conditions at t→–∞. This allows one to continue such solutions analytically to t→+∞, and connect their asymptotic behavior at t→–∞ and t→+∞. This property becomes particularly useful when a model shows additional discrete symmetries. Specifically, we derive a number of simple exact constraints and explicitmore » expressions for scattering probabilities in such systems.« less
Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir; Roitberg, Adrian E.; Tretiak, Sergei
2011-01-10
Nonadiabatic dynamics generally defines the entire evolution of electronic excitations in optically active molecular materials. It is commonly associated with a number of fundamental and complex processes such as intraband relaxation, energy transfer, and light harvesting influenced by the spatial evolution of excitations and transformation of photoexcitation energy into electrical energy via charge separation (e.g., charge injection at interfaces). To treat ultrafast excited-state dynamics and exciton/charge transport we have developed a nonadiabatic excited-state molecular dynamics (NA-ESMD) framework incorporating quantum transitions. Our calculations rely on the use of the Collective Electronic Oscillator (CEO) package accounting for many-body effects and actual potential energy surfaces of the excited states combined with Tully’s fewest switches algorithm for surface hopping for probing nonadiabatic processes. This method is applied to model the photoinduced dynamics of distyrylbenzene (a small oligomer of polyphenylene vinylene, PPV). Our analysis shows intricate details of photoinduced vibronic relaxation and identifies specific slow and fast nuclear motions that are strongly coupled to the electronic degrees of freedom, namely, torsion and bond length alternation, respectively. Nonadiabatic relaxation of the highly excited mA{sub g} state is predicted to occur on a femtosecond time scale at room temperature and on a picosecond time scale at low temperature.
Chung, H.M.; Nowicki, L.J.; Busch, D.E.
1995-04-01
The objective of this work is to determine the effect of simultaneous displacement damage and dynamically charged helium on the ductile-brittle transition behavior of V-4Cr-4Ti specimens irradiated to 18-31 dpa at 425-600{degrees}C in the Dynamic Helium Charging Experiment (DHCE).
Nanoscopic dynamics of phospholipid in unilamellar vesicles: Effect of gel to fluid phase transition
Sharma, V. K.; Mamontov, E.; Anunciado, D. B.; O’Neill, H.; Urban, V.
2015-03-04
Dynamics of phospholipids in unilamellar vesicles (ULV) is of interest in biology, medical, and food sciences since these molecules are widely used as biocompatible agents and a mimic of cell membrane systems. We have investigated the nanoscopic dynamics of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) phospholipid in ULV as a function of temperature using elastic and quasielastic neutron scattering (QENS). The dependence of the signal on the scattering momentum transfer, which is a critical advantage of neutron scattering techniques, allows the detailed analysis of the lipid motions that cannot be carried out by other means. In agreement with a differential scanning calorimetry measurement, a sharp rise in the elastic scattering intensity below ca. 296 K indicates a phase transition from the high-temperature fluid phase to the low-temperature solid gel phase. The microscopic lipid dynamics exhibits qualitative differences between the solid gel phase (in a measurement at 280 K) and the fluid phase (in a measurement at a physiological temperature of 310 K). The data analysis invariably shows the presence of two distinct motions: the whole lipid molecule motion within a monolayer, or lateral diffusion, and the relatively faster internal motion of the DMPC molecule. The lateral diffusion of the whole lipid molecule is found to be Fickian in character, whereas the internal lipid motions are of localized character, consistent with the structure of the vesicles. The lateral motion slows down by an order of magnitude in the solid gel phase, whereas for the internal motion not only the time scale, but also the character of the motion changes upon the phase transition. In the solid gel phase, the lipids are more ordered and undergo uniaxial rotational motion. However, in the fluid phase, the hydrogen atoms of the lipid tails undergo confined translation diffusion rather than uniaxial rotational diffusion. The localized translational diffusion of the hydrogen atoms of
Nanoscopic dynamics of phospholipid in unilamellar vesicles: Effect of gel to fluid phase transition
Sharma, V. K.; Mamontov, E.; Anunciado, D. B.; O’Neill, H.; Urban, V.
2015-03-04
Dynamics of phospholipids in unilamellar vesicles (ULV) is of interest in biology, medical, and food sciences since these molecules are widely used as biocompatible agents and a mimic of cell membrane systems. We have investigated the nanoscopic dynamics of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) phospholipid in ULV as a function of temperature using elastic and quasielastic neutron scattering (QENS). The dependence of the signal on the scattering momentum transfer, which is a critical advantage of neutron scattering techniques, allows the detailed analysis of the lipid motions that cannot be carried out by other means. In agreement with a differential scanning calorimetry measurement, amore » sharp rise in the elastic scattering intensity below ca. 296 K indicates a phase transition from the high-temperature fluid phase to the low-temperature solid gel phase. The microscopic lipid dynamics exhibits qualitative differences between the solid gel phase (in a measurement at 280 K) and the fluid phase (in a measurement at a physiological temperature of 310 K). The data analysis invariably shows the presence of two distinct motions: the whole lipid molecule motion within a monolayer, or lateral diffusion, and the relatively faster internal motion of the DMPC molecule. The lateral diffusion of the whole lipid molecule is found to be Fickian in character, whereas the internal lipid motions are of localized character, consistent with the structure of the vesicles. The lateral motion slows down by an order of magnitude in the solid gel phase, whereas for the internal motion not only the time scale, but also the character of the motion changes upon the phase transition. In the solid gel phase, the lipids are more ordered and undergo uniaxial rotational motion. However, in the fluid phase, the hydrogen atoms of the lipid tails undergo confined translation diffusion rather than uniaxial rotational diffusion. The localized translational diffusion of the hydrogen
Nanoscopic Dynamics of Phospholipid in Unilamellar Vesicles: Effect of Gel to Fluid Phase Transition
Sharma, Veerendra K [ORNL; Mamontov, Eugene [ORNL; Anunciado, Divina B [ORNL; O'Neill, Hugh Michael [ORNL; Urban, Volker S [ORNL
2015-01-01
Dynamics of phospholipids in unilamellar vesicles (ULV) is of interest in biology, medical, and food sciences since these molecules are widely used as biocompatible agents and a mimic of cell membrane systems. We have investigated the nanoscopic dynamics of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) phospholipid in ULV as a function of temperature using elastic and quasielastic neutron scattering (QENS). The dependence of the signal on the scattering momentum transfer, which is a critical advantage of neutron scattering techniques, allows the detailed analysis of the lipid motions that cannot be carried out by other means. In agreement with a differential scanning calorimetry measurement, a sharp rise in the elastic scattering intensity below ca. 296 K indicates a phase transition from the high-temperature fluid phase to the low-temperature solid gel phase. The microscopic lipid dynamics exhibits qualitative differences between the solid gel phase (in a measurement at 280 K) and the fluid phase (in a measurement at a physiological temperature of 310 K). The data analysis invariably shows the presence of two distinct motions: the whole lipid molecule motion within a monolayer, or lateral diffusion, and the relatively faster internal motion of the DMPC molecule. The lateral diffusion of the whole lipid molecule is found to be Fickian in character, whereas the internal lipid motions are of localized character, consistent with the structure of the vesicles. The lateral motion slows down by an order of magnitude in the solid gel phase, whereas for the internal motion not only the time scale, but also the character of the motion changes upon the phase transition. In the solid gel phase, the lipids are more ordered and undergo uniaxial rotational motion. However, in the fluid phase, the hydrogen atoms of the lipid tails undergo confined translation diffusion rather than uniaxial rotational diffusion. The localized translational diffusion of the hydrogen atoms of
Structural system identification: Structural dynamics model validation
Red-Horse, J.R.
1997-04-01
Structural system identification is concerned with the development of systematic procedures and tools for developing predictive analytical models based on a physical structure`s dynamic response characteristics. It is a multidisciplinary process that involves the ability (1) to define high fidelity physics-based analysis models, (2) to acquire accurate test-derived information for physical specimens using diagnostic experiments, (3) to validate the numerical simulation model by reconciling differences that inevitably exist between the analysis model and the experimental data, and (4) to quantify uncertainties in the final system models and subsequent numerical simulations. The goal of this project was to develop structural system identification techniques and software suitable for both research and production applications in code and model validation.
EXTENDED MAGNETOHYDRODYNAMIC MODELING OF PLASMA RELAXATION DYNAMICS
U.S. Department of Energy (DOE) all webpages (Extended Search)
EXTENDED MAGNETOHYDRODYNAMIC MODELING OF PLASMA RELAXATION DYNAMICS IN THE REVERSED-FIELD PINCH by Joshua Paul Sauppe A dissertation submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy (Physics) at the UNIVERSITY OF WISCONSIN-MADISON 2015 Date of final oral examination: 11/23/2015 The dissertation is approved by the following members of the Final Oral Committee: Carl R. Sovinec, Professor, Engineering Physics Chris C. Hegna, Professor, Engineering Physics
Molecular dynamics modelling of solidification in metals
Boercker, D.B.; Belak, J.; Glosli, J.
1997-12-31
Molecular dynamics modeling is used to study the solidification of metals at high pressure and temperature. Constant pressure MD is applied to a simulation cell initially filled with both solid and molten metal. The solid/liquid interface is tracked as a function of time, and the data are used to estimate growth rates of crystallites at high pressure and temperature in Ta and Mg.
DYNAMICAL MODELING OF GALAXY MERGERS USING IDENTIKIT
Privon, G. C.; Evans, A. S.; Barnes, J. E.; Hibbard, J. E.; Yun, M. S.; Mazzarella, J. M.; Armus, L.; Surace, J.
2013-07-10
We present dynamical models of four interacting systems: NGC 5257/8, The Mice, the Antennae, and NGC 2623. The parameter space of the encounters are constrained using the Identikit model-matching and visualization tool. Identikit utilizes hybrid N-body and test particle simulations to enable rapid exploration of the parameter space of galaxy mergers. The Identikit-derived matches of these systems are reproduced with self-consistent collisionless simulations which show very similar results. The models generally reproduce the observed morphology and H I kinematics of the tidal tails in these systems with reasonable properties inferred for the progenitor galaxies. The models presented here are the first to appear in the literature for NGC 5257/8 and NGC 2623, and The Mice and the Antennae are compared with previously published models. Based on the assumed mass model and our derived initial conditions, the models indicate that the four systems are currently being viewed 175-260 Myr after first passage and cover a wide range of merger stages. In some instances there are mismatches between the models and the data (e.g., in the length of a tail); these are likely due to our adoption of a single mass model for all galaxies. Despite the use of a single mass model, these results demonstrate the utility of Identikit in constraining the parameter space for galaxy mergers when applied to real data.
Dynamic stall simulation including turbulence modeling
Allet, A.; Halle, S.; Paraschivoiu, I.
1995-09-01
The objective of this study is to investigate the two-dimensional unsteady flow around an airfoil undergoing a Darrieus motion in dynamic stall conditions. For this purpose, a numerical solver based on the solution of the Reynolds-averaged Navier-Stokes equations expressed in a streamfunction-vorticity formulation in a non-inertial frame of reference was developed. The governing equations are solved by the streamline upwind Petrov-Galerkin finite element method (FEM). Temporal discretization is achieved by second-order-accurate finite differences. The resulting global matrix system is linearized by the Newton method and solved by the generalized minimum residual method (GMRES) with an incomplete triangular factorization preconditioning (ILU). Turbulence effects are introduced in the solver by an eddy viscosity model. The investigation centers on an evaluation of the possibilities of several turbulence models, including the algebraic Cebeci-Smith model (CSM) and the nonequilibrium Johnson-King model (JKM). In an effort to predict dynamic stall features on rotating airfoils, first the authors present some testing results concerning the performance of both turbulence models for the flat plate case. Then, computed flow structure together with aerodynamic coefficients for a NACA 0015 airfoil in Darrieus motion under stall conditions are presented.
Restoration of the Potosi Dynamic Model 2010
Adushita, Yasmin; Leetaru, Hannes
2014-09-30
In topical Report DOE/FE0002068-1 [2] technical performance evaluations on the Cambrian Potosi Formation were performed through reservoir modeling. The data included formation tops from mud logs, well logs from the VW1 and the CCS1 wells, structural and stratigraphic formation from three dimensional (3D) seismic data, and field data from several waste water injection wells for Potosi Formation. Intention was for two million tons per annum (MTPA) of CO2 to be injected for 20 years. In this Task the 2010 Potosi heterogeneous model (referred to as the "Potosi Dynamic Model 2010" in this report) was re-run using a new injection scenario; 3.2 MTPA for 30 years. The extent of the Potosi Dynamic Model 2010, however, appeared too small for the new injection target. It was not sufficiently large enough to accommodate the evolution of the plume. Also, it might have overestimated the injection capacity by enhancing too much the pressure relief due to the relatively close proximity between the injector and the infinite acting boundaries. The new model, Potosi Dynamic Model 2013a, was built by extending the Potosi Dynamic Model 2010 grid to 30 miles x 30 miles (48 km by 48 km), while preserving all property modeling workflows and layering. This model was retained as the base case. Potosi Dynamic Model 2013.a gives an average CO2 injection rate of 1.4 MTPA and cumulative injection of 43 Mt in 30 years, which corresponds to 45% of the injection target. This implies that according to this preliminary model, a minimum of three (3) wells could be required to achieve the injection target. The injectivity evaluation of the Potosi formation will be revisited in topical Report 15 during which more data will be integrated in the modeling exercise. A vertical flow performance evaluation could be considered for the succeeding task to determine the appropriate tubing size, the required injection tubing head pressure (THP) and to investigate whether the corresponding well injection rate
Lattice dynamics and the nature of structural transitions in organolead halide perovskites
Comin, Riccardo; Crawford, Michael K.; Said, Ayman H.; Herron, Norman; Guise, William E.; Wang, Xiaoping; Whitfield, Pamela S.; Jain, Ankit; Gong, Xiwen; McGaughey, Alan J. H.; et al
2016-09-09
Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remark- able optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy lattice excitations in single crystals of methylammonium lead iodide and bromide perovskites. Our ndings conrm the displacive nature of the cubic-to- tetragonal phase transition, which is further shown, using neutron and x-ray diraction, to be close to a tricritical point. The experimental sound speed, around 100-200 m/s, suggests that electron- phonon scattering is likely a limiting factor for further improvements in carrier mobility. Lastly, we detect quasistatic symmetry-breakingmore » nanodomains persisting well into the high-temperature cubic phase, possibly stabilized by local defects. These ndings reveal key structural properties of these materials, but also bear important implications for carrier dynamics across an extended temperature range relevant for photovoltaic applications.« less
Dynamic density field measurements of an explosively driven ????? phase transition in iron
Hull, L. M.; Gray, G. T.; Warthen, B. J.
2014-07-28
We provide a unique set of observations of the behavior of the ??? phase transition under a complex axially symmetric loading path created by sweeping a detonation wave along the end surface of a cylindrical sample. The primary data sets are the measured mass density distributions acquired at 5 independent times during the sweep of the detonation along the surface. Shocked regions and boundaries are measured, as well as regions and boundaries of elevated density (presumed to be the ??phase iron). The formation and dynamics of these regions were captured and are available for comparisons to material descriptions. We also applied 16 Photon Doppler Velocimetry probes to capture the free surface velocity along a discrete set of radially distributed points in order to compare and correlate the density measurements with previous shock wave studies. The velocimetry data are in nearly exact agreement with previous shock wave studies of the ??? phase transition, the density distributions, while generally in agreement with expectations evolved from the shock wave studies, show that the epsilon phase is generated in regions of high shear stress but at hydrostatic stresses below the typically quoted 13?GPa value. The density field measurements are particularly useful for observing the effects of the forward and reverse transformation kinetics, as well as the reverse transformation hysteresis.
Dynamical model for light composite fermions
Derman, E.
1981-04-01
A simple dynamical model for the internal structure of the three light lepton and quark generations (..nu../sub e/,e,u,d), (..nu../sub ..mu../,..mu..,c,s), and (..nu../sub tau/,tau,t,b) is proposed. Each generation is constructed of only one fundamental massive generation F=(L-italic/sup 0/,L/sup -/,U,D) with the same (SU/sub 3/)/sub c/ x SU/sub 2/ x U/sub 1/ quantum numbers as the light generations, bound to a core of one or more massive Higgs bosons H, where H is the single physical Higgs boson necessary for spontaneous symmetry breaking in the standard model. For example, e/sup -/=L/sup -/H), ..mu../sup -/=L/sup -/HH), tau/sup -/=L/sup -/HHH). It is shown that the known binding force due to H exchange is attractive and strong enough to produce light bound states. Dynamical calculations for the bound-state composite fermions using the Bethe-Salpeter equation, together with some phenomenological imput, suggest M/sub H/approx.16 TeV and M/sub F/approx.100 GeV. It is likely that such bound states can have properties compatible with the up to now apparently elementary appearance of known fermions, for example, their Dirac magnetic moments and absence of intergeneration radiative decays (such as ..mu -->..e..gamma..). Phenomenological consequences and tests of the model are discussed.
Particle model for skyrmions in metallic chiral magnets: Dynamics...
Office of Scientific and Technical Information (OSTI)
Particle model for skyrmions in metallic chiral magnets: Dynamics, pinning, and creep Citation Details In-Document Search Title: Particle model for skyrmions in metallic chiral ...
Computational social dynamic modeling of group recruitment.
Berry, Nina M.; Lee, Marinna; Pickett, Marc; Turnley, Jessica Glicken; Smrcka, Julianne D.; Ko, Teresa H.; Moy, Timothy David; Wu, Benjamin C.
2004-01-01
The Seldon software toolkit combines concepts from agent-based modeling and social science to create a computationally social dynamic model for group recruitment. The underlying recruitment model is based on a unique three-level hybrid agent-based architecture that contains simple agents (level one), abstract agents (level two), and cognitive agents (level three). This uniqueness of this architecture begins with abstract agents that permit the model to include social concepts (gang) or institutional concepts (school) into a typical software simulation environment. The future addition of cognitive agents to the recruitment model will provide a unique entity that does not exist in any agent-based modeling toolkits to date. We use social networks to provide an integrated mesh within and between the different levels. This Java based toolkit is used to analyze different social concepts based on initialization input from the user. The input alters a set of parameters used to influence the values associated with the simple agents, abstract agents, and the interactions (simple agent-simple agent or simple agent-abstract agent) between these entities. The results of phase-1 Seldon toolkit provide insight into how certain social concepts apply to different scenario development for inner city gang recruitment.
Filling dependence of the Mott transition in the degenerate Hubbard model
Koch, Erik; Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 ; Gunnarsson, Olle; Martin, Richard M.
1999-12-15
Describing the doped Fullerenes using a generalized Hubbard model, we study the Mott transition for different integer fillings of the t{sub 1u} band. We use the opening of the energy-gap E{sub g} as a criterion for the transition. E{sub g} is calculated as a function of the on-site Coulomb interaction U using fixed-node diffusion Monte Carlo. We find that for systems with doping away from half filling the Mott transitions occurs at smaller U than for the half-filled system. We give a simple model for the doping dependence of the Mott transition. (c) 1999 The American Physical Society.
LDRD final report : mesoscale modeling of dynamic loading of heterogeneous
Office of Scientific and Technical Information (OSTI)
materials. (Technical Report) | SciTech Connect LDRD final report : mesoscale modeling of dynamic loading of heterogeneous materials. Citation Details In-Document Search Title: LDRD final report : mesoscale modeling of dynamic loading of heterogeneous materials. Material response to dynamic loading is often dominated by microstructure (grain structure, porosity, inclusions, defects). An example critically important to Sandia's mission is dynamic strength of polycrystalline metals where
Cao, Gaoqing; He, Lianyi; Zhuang, Pengfei
2014-09-15
It is known that a constant magnetic field is a strong catalyst of dynamical chiral symmetry breaking in 2+1 dimensions, leading to generating dynamical fermion mass even at weakest attraction. In this work we investigate the collective modes associated with the dynamical chiral symmetry breaking in a constant magnetic field in the (2+1)-dimensional Nambu–Jona-Lasinio model with continuous U(1) chiral symmetry. We introduce a self-consistent scheme to evaluate the propagators of the collective modes at the leading order in 1/N. The contributions from the vacuum and from the magnetic field are separated such that we can employ the well-established regularization schememore » for the case of vanishing magnetic field. The same scheme can be applied to the study of the next-to-leading order correction in 1/N. We show that the sigma mode is always a lightly bound state with its mass being twice the dynamical fermion mass for arbitrary strength of the magnetic field. Since the dynamics of the collective modes is always 2+1 dimensional, the finite temperature transition should be of the Kosterlitz-Thouless (KT) type. We determine the KT transition temperature TKT as well as the mass melting temperature T* as a function of the magnetic field. It is found that the pseudogap domain TKT < T < T* is enlarged with increasing strength of the magnetic field. The influence of a chiral imbalance or axial chemical potential μ5 is also studied. We find that even a constant axial chemical potential μ5 can lead to inverse magnetic catalysis of the KT transition temperature in 2+1 dimensions. As a result, the inverse magnetic catalysis behavior is actually the de Haas–van Alphen oscillation induced by the interplay between the magnetic field and the Fermi surface.« less
Dynamic Models for Wind Turbines and Wind Power Plants
U.S. Department of Energy (DOE) all webpages (Extended Search)
Dynamic Models for Wind Turbines and Wind Power Plants January 11, 2008 - May 31, 2011 Mohit Singh Surya Santoso (Principal Investigator) The University of Texas at Austin Austin, ...
Dynamic hysteretic sensing model of bending-mode Galfenol transducer
Cao, Shuying Zheng, Jiaju; Sang, Jie; Zhang, Pengfei; Wang, Bowen; Huang, Wenmei
2015-05-07
A dynamic hysteretic sensing model has been developed to predict the dynamic responses of the magnetic induction, the stress, and the output voltage for a bending-mode Galfenol unimorph transducer subjected simultaneously to acceleration and bias magnetic field. This model is obtained by coupling the hysteretic Armstrong model and the structural dynamic model of the Galfenol unimorph beam. The structural dynamic model of the beam is founded based on the Euler-Bernouli beam theory, the nonlinear constitutive equations, and the Faraday law of electromagnetic induction. Comparisons between the calculated and measured results show the model can describe dynamic nonlinear voltage characteristics of the device, and can predict hysteretic behaviors between the magnetic induction and the stress. Moreover, the model can effectively analyze the effects of the bias magnetic field, the acceleration amplitude, and frequency on the root mean square voltage of the device.
Davtyan, Aram; Dama, James F.; Voth, Gregory A.; Andersen, Hans C.
2015-04-21
Coarse-grained (CG) models of molecular systems, with fewer mechanical degrees of freedom than an all-atom model, are used extensively in chemical physics. It is generally accepted that a coarse-grained model that accurately describes equilibrium structural properties (as a result of having a well constructed CG potential energy function) does not necessarily exhibit appropriate dynamical behavior when simulated using conservative Hamiltonian dynamics for the CG degrees of freedom on the CG potential energy surface. Attempts to develop accurate CG dynamic models usually focus on replacing Hamiltonian motion by stochastic but Markovian dynamics on that surface, such as Langevin or Brownian dynamics. However, depending on the nature of the system and the extent of the coarse-graining, a Markovian dynamics for the CG degrees of freedom may not be appropriate. In this paper, we consider the problem of constructing dynamic CG models within the context of the Multi-Scale Coarse-graining (MS-CG) method of Voth and coworkers. We propose a method of converting a MS-CG model into a dynamic CG model by adding degrees of freedom to it in the form of a small number of fictitious particles that interact with the CG degrees of freedom in simple ways and that are subject to Langevin forces. The dynamic models are members of a class of nonlinear systems interacting with special heat baths that were studied by Zwanzig [J. Stat. Phys. 9, 215 (1973)]. The properties of the fictitious particles can be inferred from analysis of the dynamics of all-atom simulations of the system of interest. This is analogous to the fact that the MS-CG method generates the CG potential from analysis of equilibrium structures observed in all-atom simulation data. The dynamic models generate a non-Markovian dynamics for the CG degrees of freedom, but they can be easily simulated using standard molecular dynamics programs. We present tests of this method on a series of simple examples that demonstrate that
Vasseur, Romain; Lookman, Turab; Shenoy, Subodh R.
2010-09-01
We show how microstructure can arise in first-order ferroelastic structural transitions, in two and three spatial dimensions, through a local mean-field approximation of their pseudospin Hamiltonians, that include anisotropic elastic interactions. Such transitions have symmetry-selected physical strains as their N{sub OP}-component order parameters, with Landau free energies that have a single zero-strain 'austenite' minimum at high temperatures, and spontaneous-strain 'martensite' minima of N{sub V} structural variants at low temperatures. The total free energy also has gradient terms, and power-law anisotropic effective interactions, induced by 'no-dislocation' St Venant compatibility constraints. In a reduced description, the strains at Landau minima induce temperature dependent, clocklike Z{sub N{sub V+1}} Hamiltonians, with N{sub OP}-component strain-pseudospin vectors S-vector pointing to N{sub V}+1 discrete values (including zero). We study elastic texturing in five such first-order structural transitions through a local mean-field approximation of their pseudospin Hamiltonians, that include the power-law interactions. As a prototype, we consider the two-variant square/rectangle transition, with a one-component pseudospin taking N{sub V}+1=3 values of S=0,{+-}1, as in a generalized Blume-Capel model. We then consider transitions with two-component (N{sub OP}=2) pseudospins: the equilateral to centered rectangle (N{sub V}=3); the square to oblique polygon (N{sub V}=4); the triangle to oblique (N{sub V}=6) transitions; and finally the three-dimensional (3D) cubic to tetragonal transition (N{sub V}=3). The local mean-field solutions in two-dimensional and 3D yield oriented domain-wall patterns as from continuous-variable strain dynamics, showing the discrete-variable models capture the essential ferroelastic texturings. Other related Hamiltonians illustrate that structural transitions in materials science can be the source of interesting spin models in
Dynamic Model Validation with Governor Deadband on the Eastern Interconnection
Kou, Gefei; Hadley, Stanton W; Liu, Yilu
2014-04-01
This report documents the efforts to perform dynamic model validation on the Eastern Interconnection (EI) by modeling governor deadband. An on-peak EI dynamic model is modified to represent governor deadband characteristics. Simulation results are compared with synchrophasor measurements collected by the Frequency Monitoring Network (FNET/GridEye). The comparison shows that by modeling governor deadband the simulated frequency response can closely align with the actual system response.
Molecular dynamics modelling of EGCG clusters on ceramide bilayers (Journal
Office of Scientific and Technical Information (OSTI)
Article) | SciTech Connect Molecular dynamics modelling of EGCG clusters on ceramide bilayers Citation Details In-Document Search Title: Molecular dynamics modelling of EGCG clusters on ceramide bilayers A novel method of atomistic modelling and characterization of both pure ceramide and mixed lipid bilayers is being developed, using only the General Amber ForceField. Lipid bilayers modelled as pure ceramides adopt hexagonal packing after equilibration, and the area per lipid and bilayer
Dynamic Modeling in Solid-Oxide Fuel Cells Controller Design
Lu, Ning; Li, Qinghe; Sun, Xin; Khaleel, Mohammad A.
2007-06-28
In this paper, a dynamic model of the solid-oxide fuel cell (SOFC) power unit is developed for the purpose of designing a controller to regulate fuel flow rate, fuel temperature, air flow rate, and air temperature to maintain the SOFC stack temperature, fuel utilization rate, and voltage within operation limits. A lumped model is used to consider the thermal dynamics and the electro-chemial dynamics inside an SOFC power unit. The fluid dynamics at the fuel and air inlets are considered by using the in-flow ramp-rates.
Developing a Dynamic Pharmacophore Model for HIV-1 Integrase
Carlson, Heather A.; Masukawa, Keven M.; Rubins, Kathleen; Bushman, Frederic; Jorgensen, William L.; Lins, Roberto; Briggs, James; Mccammon, Andy
2000-05-11
We present the first receptor-based pharmacophore model for HIV-1 integrase. The development of ''dynamic'' pharmacophore models is a new method that accounts for the inherent flexibility of the active site and aims to reduce the entropic penalties associated with binding a ligand. Furthermore, this new drug discovery method overcomes the limitation of an incomplete crystal structure of the target protein. A molecular dynamics (MD) simulation describes the flexibility of the uncomplexed protein. Many conformational models of the protein are saved from the MD simulations and used in a series of multi-unit search for interacting conformers (MUSIC) simulations. MUSIC is a multiple-copy minimization method, available in the BOSS program; it is used to determine binding regions for probe molecules containing functional groups that complement the active site. All protein conformations from the MD are overlaid, and conserved binding regions for the probe molecules are identified. Those conserved binding regions define the dynamic pharmacophore model. Here, the dynamic model is compared to known inhibitors of the integrase as well as a three-point, ligand-based pharmacophore model from the literature. Also, a ''static'' pharmacophore model was determined in the standard fashion, using a single crystal structure. Inhibitors thought to bind in the active site of HIV-1 integrase fit the dynamic model but not the static model. Finally, we have identified a set of compounds from the Available Chemicals Directory that fit the dynamic pharmacophore model, and experimental testing of the compounds has confirmed several new inhibitors.
Dynamic model predicts well bore surge and swab pressures
Bing, Z.; Kaiji, Z.
1996-12-30
A dynamic well control model predicts surge and swab pressures more accurately than a steady-state model, thereby providing better estimates of pressure fluctuations when pipe is tripped. Pressure fluctuations from tripping pipe into a well can contribute to lost circulation, kicks,and well control problems. This dynamic method of predicting surge and swab pressures was verified in a full-scale test well in the Zhong Yuan oil field in China. Both the dynamic model and steady state model were verified through the test data. The test data showed the dynamic model can correctly predict downhole pressures from running or pulling pipe in a well; steady state models may result in relatively large prediction errors, especially in deeper wells.
Model based control of dynamic atomic force microscope
Lee, Chibum; Salapaka, Srinivasa M.
2015-04-15
A model-based robust control approach is proposed that significantly improves imaging bandwidth for the dynamic mode atomic force microscopy. A model for cantilever oscillation amplitude and phase dynamics is derived and used for the control design. In particular, the control design is based on a linearized model and robust H{sub ∞} control theory. This design yields a significant improvement when compared to the conventional proportional-integral designs and verified by experiments.
Choi, Seo-Woo; Kim, Soree; Jung, YounJoon
2015-06-28
Kinetically constrained models have gained much interest as models that assign the origins of interesting dynamic properties of supercooled liquids to dynamical facilitation mechanisms that have been revealed in many experiments and numerical simulations. In this work, we investigate the dynamic heterogeneity in the fragile-to-strong liquid via Monte Carlo method using the model that linearly interpolates between the strong liquid-like behavior and the fragile liquid-like behavior by an asymmetry parameter b. When the asymmetry parameter is sufficiently small, smooth fragile-to-strong transition is observed both in the relaxation time and the diffusion constant. Using these physical quantities, we investigate fractional Stokes-Einstein relations observed in this model. When b is fixed, the system shows constant power law exponent under the temperature change, and the exponent has the value between that of the Frederickson-Andersen model and the East model. Furthermore, we investigate the dynamic length scale of our systems and also find the crossover relation between the relaxation time. We ascribe the competition between energetically favored symmetric relaxation mechanism and entropically favored asymmetric relaxation mechanism to the fragile-to-strong crossover behavior.
The Application of Global Kinetic Models to HMX Beta-Delta Transition and Cookoff Processes
Wemhoff, A P; Burnham, A K; Nichols III, A L
2006-12-07
The reduction of the number of reactions in kinetic models for both the HMX beta-delta phase transition and thermal cookoff provides an attractive alternative to traditional multi-stage kinetic models due to reduced calibration effort requirements. In this study, we use the LLNL code ALE3D to provide calibrated kinetic parameters for a two-reaction bidirectional beta-delta HMX phase transition model based on Sandia Instrumented Thermal Ignition (SITI) and Scaled Thermal Explosion (STEX) temperature history curves, and a Prout-Tompkins cookoff model based on One-Dimensional Time to Explosion (ODTX) data. Results show that the two-reaction bidirectional beta-delta transition model presented here agrees as well with STEX and SITI temperature history curves as a reversible four-reaction Arrhenius model, yet requires an order of magnitude less computational effort. In addition, a single-reaction Prout-Tompkins model calibrated to ODTX data provides better agreement with ODTX data than a traditional multi-step Arrhenius model, and can contain up to 90% less chemistry-limited time steps for low-temperature ODTX simulations. Manual calibration methods for the Prout-Tompkins kinetics provide much better agreement with ODTX experimental data than parameters derived from Differential Scanning Calorimetry (DSC) measurements at atmospheric pressure. The predicted surface temperature at explosion for STEX cookoff simulations is a weak function of the cookoff model used, and a reduction of up to 15% of chemistry-limited time steps can be achieved by neglecting the beta-delta transition for this type of simulation. Finally, the inclusion of the beta-delta transition model in the overall kinetics model can affect the predicted time to explosion by 1% for the traditional multi-step Arrhenius approach, while up to 11% using a Prout-Tompkins cookoff model.
Generic solar photovoltaic system dynamic simulation model specification.
Ellis, Abraham; Behnke, Michael Robert; Elliott, Ryan Thomas
2013-10-01
This document is intended to serve as a specification for generic solar photovoltaic (PV) system positive-sequence dynamic models to be implemented by software developers and approved by the WECC MVWG for use in bulk system dynamic simulations in accordance with NERC MOD standards. Two specific dynamic models are included in the scope of this document. The first, a Central Station PV System model, is intended to capture the most important dynamic characteristics of large scale (> 10 MW) PV systems with a central Point of Interconnection (POI) at the transmission level. The second, a Distributed PV System model, is intended to represent an aggregation of smaller, distribution-connected systems that comprise a portion of a composite load that might be modeled at a transmission load bus.
Capacity planning in a transitional economy: What issues? Which models?
Mubayi, V.; Leigh, R.W.; Bright, R.N.
1996-03-01
This paper is devoted to an exploration of the important issues facing the Russian power generation system and its evolution in the foreseeable future and the kinds of modeling approaches that capture those issues. These issues include, for example, (1) trade-offs between investments in upgrading and refurbishment of existing thermal (fossil-fired) capacity and safety enhancements in existing nuclear capacity versus investment in new capacity, (2) trade-offs between investment in completing unfinished (under construction) projects based on their original design versus investment in new capacity with improved design, (3) incorporation of demand-side management options (investments in enhancing end-use efficiency, for example) within the planning framework, (4) consideration of the spatial dimensions of system planning including investments in upgrading electric transmission networks or fuel shipment networks and incorporating hydroelectric generation, (5) incorporation of environmental constraints and (6) assessment of uncertainty and evaluation of downside risk. Models for exploring these issues include low power shutdown (LPS) which are computationally very efficient, though approximate, and can be used to perform extensive sensitivity analyses to more complex models which can provide more detailed answers but are computationally cumbersome and can only deal with limited issues. The paper discusses which models can usefully treat a wide range of issues within the priorities facing decision makers in the Russian power sector and integrate the results with investment decisions in the wider economy.
Modeling ramp compression experiments using large-scale molecular dynamics simulation.
Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E.; Zimmerman, Jonathan A.; Baskes, Michael I.; Winey, J. Michael; Gupta, Yogendra Mohan; Lane, J. Matthew D.; Ditmire, Todd; Quevedo, Hernan J.
2011-10-01
Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.
D’Abramo, Marco; Dipartimento di Chimica, Universitá Sapienza, P.le Aldo Moro, 5, 00185, Rome ; Aschi, Massimiliano; Amadei, Andrea
2014-04-28
Here, we extend a recently introduced theoretical-computational procedure [M. D’Alessandro, M. Aschi, C. Mazzuca, A. Palleschi, and A. Amadei, J. Chem. Phys. 139, 114102 (2013)] to include quantum vibrational transitions in modelling electronic spectra of atomic molecular systems in condensed phase. The method is based on the combination of Molecular Dynamics simulations and quantum chemical calculations within the Perturbed Matrix Method approach. The main aim of the presented approach is to reproduce as much as possible the spectral line shape which results from a subtle combination of environmental and intrinsic (chromophore) mechanical-dynamical features. As a case study, we were able to model the low energy UV-vis transitions of pyrene in liquid acetonitrile in good agreement with the experimental data.
Dynamical Models of the Excitations of Nucleon Resonances
T. Sato; Lee, T.-S. H.
2009-05-01
The development of a dynamical model for investigating the nucleon resonances using the reactions of meson production frommore » $$\\pi N$$, $$\\gamma N$$, $N(e,e')$, and $$N(\
Ab Initio Modeling of the Dynamical Stability of HED Plasmas...
U.S. Department of Energy (DOE) all webpages (Extended Search)
Ab Initio Modeling of the Dynamical Stability of HED Plasmas: From Fusion to Astrophysics ... Fusion energy is regarded as a possible long--term energy solution for humanity, capable ...
Huse, Nils; Khalil, Munira; Kim, Tae Kyu; Smeigh, Amanda L.; Jamula, Lindsey; McCusker, James K.; Schoenlein, Robert W.
2009-05-24
We report measurements of the photo-induced Fe(II) spin crossover reaction dynamics in solution via time-resolved x-ray absorption spectroscopy. EXAFS measurements reveal that the iron?nitrogen bond lengthens by 0.21+-0.03 Angstrom in the high-spin transient excited state relative to the ground state. XANES measurements at the Fe L-edge show directly the influence of the structural change on the ligand-field splitting of the Fe(II) 3d orbitals associated with the spin transition.
HyDIVE (Hydrogen Dynamic Infrastructure and Vehicle Evolution) Model
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Analysis | Department of Energy HyDIVE (Hydrogen Dynamic Infrastructure and Vehicle Evolution) Model Analysis HyDIVE (Hydrogen Dynamic Infrastructure and Vehicle Evolution) Model Analysis Presentation by NREL's Cory Welch at the 2010 - 2025 Scenario Analysis for Hydrogen Fuel Cell Vehicles and Infrastructure Meeting on August 9 - 10, 2006 in Washington, D.C. welch_hydive.pdf (921.33 KB) More Documents & Publications Discrete Choice Analysis: Hydrogen FCV Demand Potential Technical
Developing Generic Dynamic Models for the 2030 Eastern Interconnection Grid
Kou, Gefei; Hadley, Stanton W; Markham, Penn N; Liu, Yilu
2013-12-01
The Eastern Interconnection Planning Collaborative (EIPC) has built three major power flow cases for the 2030 Eastern Interconnection (EI) based on various levels of energy/environmental policy conditions, technology advances, and load growth. Using the power flow cases, this report documents the process of developing the generic 2030 dynamic models using typical dynamic parameters. The constructed model was validated indirectly using the synchronized phasor measurements by removing the wind generation temporarily.
Langeloth, Michael; Böhm, Michael C.; Müller-Plathe, Florian; Sugii, Taisuke
2015-12-28
We investigate the volumetric glass transition temperature T{sub g} in epoxy thermosets by means of molecular dynamics simulations. The epoxy thermosets consist of the resin bisphenol A diglycidyl ether and the hardener diethylenetriamine. A structure based coarse-grained (CG) force field has been derived using iterative Boltzmann inversion in order to facilitate simulations of larger length scales. We observe that T{sub g} increases clearly with the degree of cross-linking for all-atomistic (AA) and CG simulations. The transition T{sub g} in CG simulations of uncured mixtures is much lower than in AA-simulations due to the soft nature of the CG potentials, but increases all the more with the formation of rigid cross-links. Additional simulations of the CG mixtures in contact with a surface show the existence of an interphase region of about 3 nm thickness in which the network properties deviate significantly from the bulk. In accordance to experimental studies, we observe that T{sub g} is reduced in this interphase region and gradually increases to its bulk value with distance from the surface. The present study shows that the glass transition is a local phenomenon that depends on the network structure in the immediate environment.
Multichannel Pseudogap Kondo Model: Large-N Solution and Quantum-Critical Dynamics
Vojta, Matthias
2001-08-27
We discuss a multichannel SU(N) Kondo model which displays nontrivial zero-temperature phase transitions due to a conduction electron density of states vanishing with a power law at the Fermi level. In a particular large-N limit, the system is described by coupled integral equations corresponding to a dynamic saddle point. We exactly determine the universal low-energy behavior of spectral densities at the scale-invariant fixed points, obtain anomalous exponents, and compute scaling functions describing the crossover near the quantum-critical points. We argue that our findings are relevant to recent experiments on impurity-doped d -wave superconductors.
Merritt, T. R.; Meeker, M. A.; Magill, B. A.; Khodaparast, G. A.; McGill, S.; Tischler, J. G.; Choi, S. G.; Palmstrøm, C. J.
2014-05-21
The excitonic radiative transitions of InAs{sub x}P{sub 1−x} (x = 0.13 and x = 0.40) alloy epitaxial layers were studied through magnetic field and temperature dependent photoluminescence and time-resolved photoluminescence spectroscopy. While the linewidth and lineshape of the exciton transition for x = 0.40 indicate the presence of alloy broadening due to random anion distribution and the existence of localized exciton states, those of x = 0.13 suggest that this type of compositional disorder is absent in x = 0.13. This localization is further supported by the behavior of the exciton transitions at low temperature and high magnetic fields. InAs{sub 0.4}P{sub 0.6} exhibits anomalous “S-shaped” temperature dependence of the excition emission peak below 100 K as well as linewidth broadening at high magnetic fields due to the compression of the excitonic volume amid compositional fluctuations. Finally, photoluminescence decay patterns suggest that the excitons radiatively relax through two channels, a fast and a slow decay. While the lifetime of the fast decay is comparable for both compositions (∼30 ps), that of the slow decay increases from 206 ps to 427 ps as x increases from 0.13 to 0.40, attributable to carrier migration between the localization states of InAs{sub 0.4}P{sub 0.6}.
Zhu, Lin; Dai, Zhenxue; Gong, Huili; Gable, Carl; Teatini, Pietro
2015-06-12
Understanding the heterogeneity arising from the complex architecture of sedimentary sequences in alluvial fans is challenging. This study develops a statistical inverse framework in a multi-zone transition probability approach for characterizing the heterogeneity in alluvial fans. An analytical solution of the transition probability matrix is used to define the statistical relationships among different hydrofacies and their mean lengths, integral scales, and volumetric proportions. A statistical inversion is conducted to identify the multi-zone transition probability models and estimate the optimal statistical parameters using the modified Gauss–Newton–Levenberg–Marquardt method. The Jacobian matrix is computed by the sensitivity equation method, which results in anmore » accurate inverse solution with quantification of parameter uncertainty. We use the Chaobai River alluvial fan in the Beijing Plain, China, as an example for elucidating the methodology of alluvial fan characterization. The alluvial fan is divided into three sediment zones. In each zone, the explicit mathematical formulations of the transition probability models are constructed with optimized different integral scales and volumetric proportions. The hydrofacies distributions in the three zones are simulated sequentially by the multi-zone transition probability-based indicator simulations. Finally, the result of this study provides the heterogeneous structure of the alluvial fan for further study of flow and transport simulations.« less
Zhu, Lin; Dai, Zhenxue; Gong, Huili; Gable, Carl; Teatini, Pietro
2015-06-12
Understanding the heterogeneity arising from the complex architecture of sedimentary sequences in alluvial fans is challenging. This study develops a statistical inverse framework in a multi-zone transition probability approach for characterizing the heterogeneity in alluvial fans. An analytical solution of the transition probability matrix is used to define the statistical relationships among different hydrofacies and their mean lengths, integral scales, and volumetric proportions. A statistical inversion is conducted to identify the multi-zone transition probability models and estimate the optimal statistical parameters using the modified Gauss–Newton–Levenberg–Marquardt method. The Jacobian matrix is computed by the sensitivity equation method, which results in an accurate inverse solution with quantification of parameter uncertainty. We use the Chaobai River alluvial fan in the Beijing Plain, China, as an example for elucidating the methodology of alluvial fan characterization. The alluvial fan is divided into three sediment zones. In each zone, the explicit mathematical formulations of the transition probability models are constructed with optimized different integral scales and volumetric proportions. The hydrofacies distributions in the three zones are simulated sequentially by the multi-zone transition probability-based indicator simulations. Finally, the result of this study provides the heterogeneous structure of the alluvial fan for further study of flow and transport simulations.
DETAILED CHEMICAL KINETIC MODELING OF ISO-OCTANE SI-HCCI TRANSITION
Havstad, M A; Aceves, S M; McNenly, M J; Piggott, W T; Edwards, K D; Wagner, R M; Daw, C S; Finney, C A
2009-10-12
The authors describe a CHEMKIN-based multi-zone model that simulates the expected combustion variations in a single-cylinder engine fueled with iso-octane as the engine transitions from spark-ignited (ST) combustion to homogeneous charge compression ignition (HCCI) combustion. The model includes a 63-species reaction mechanism and mass and energy balances for the cylinder and the exhaust flow. For this study they assumed that the SI-to-HCCI transition is implemented by means of increasing the internal exhaust gas recirculation (EGR) at constant engine speed. This transition scneario is consistent with that implemented in previously reported experimental measurements on an experimental engine equipped with variable valve actuation. They find that the model captures many of the important experimental trends, including stable SI combustion at low EGR ({approx} 0.10), a transition to highly unstable combustion at intermediate EGR, and finally stable HCCI combustion at very high EGR ({approx} 0.75). Remaining differences between the predicted and experimental instability patterns indicate that there is further room for model improvement.
Detailed Chemical Kinetic Modeling of Iso-octane SI-HCCI Transition
Havstad, Mark A; Aceves, Salvador M; McNenly, Matthew J; Piggott, William T; Edwards, Kevin Dean; Wagner, Robert M; Daw, C Stuart; FINNEY, Charles E A
2010-01-01
We describe a CHEMKIN-based multi-zone model that simulates the expected combustion variations in a single-cylinder engine fueled with iso-octane as the engine transitions from spark-ignited (SI) combustion to homogenous charge compression ignition (HCCI) combustion. The model includes a 63-species reaction mechanism and mass and energy balances for the cylinder and the exhaust flow. For this study we assumed that the SI-to-HCCI transition is implemented by means of increasing the internal exhaust gas recirculation (EGR) at constant engine speed. This transition scenario is consistent with that implemented in previously reported experimental measurements on an experimental engine equipped with variable valve actuation. We find that the model captures many of the important experimental trends, including stable SI combustion at low EGR (-0.10), a transition to highly unstable combustion at intermediate EGR, and finally stable HCCI combustion at very high EGR (-0.75). Remaining differences between the predicted and experimental instability patterns indicate that there is further room for model improvement.
Approximate Bisimulation-Based Reduction of Power System Dynamic Models
Stankovic, AM; Dukic, SD; Saric, AT
2015-05-01
In this paper we propose approximate bisimulation relations and functions for reduction of power system dynamic models in differential- algebraic (descriptor) form. The full-size dynamic model is obtained by linearization of the nonlinear transient stability model. We generalize theoretical results on approximate bisimulation relations and bisimulation functions, originally derived for a class of constrained linear systems, to linear systems in descriptor form. An algorithm for transient stability assessment is proposed and used to determine whether the power system is able to maintain the synchronism after a large disturbance. Two benchmark power systems are used to illustrate the proposed algorithm and to evaluate the applicability of approximate bisimulation relations and bisimulation functions for reduction of the power system dynamic models.
Modeling and simulation of consumer response to dynamic pricing.
Valenzuela, J.; Thimmapuram, P.; Kim, J
2012-08-01
Assessing the impacts of dynamic-pricing under the smart grid concept is becoming extremely important for deciding its full deployment. In this paper, we develop a model that represents the response of consumers to dynamic pricing. In the model, consumers use forecasted day-ahead prices to shift daily energy consumption from hours when the price is expected to be high to hours when the price is expected to be low while maintaining the total energy consumption as unchanged. We integrate the consumer response model into the Electricity Market Complex Adaptive System (EMCAS). EMCAS is an agent-based model that simulates restructured electricity markets. We explore the impacts of dynamic-pricing on price spikes, peak demand, consumer energy bills, power supplier profits, and congestion costs. A simulation of an 11-node test network that includes eight generation companies and five aggregated consumers is performed for a period of 1 month. In addition, we simulate the Korean power system.
Li, W. C.; Song, X.; Feng, J. J.; Zeng, M.; Gao, X. S.; Qin, M. H.; Jia, X. T.
2015-07-07
In this work, the effects of the random exchange interaction on the phase transitions and phase diagrams of classical frustrated Heisenberg model are investigated by Monte Carlo simulation in order to simulate the chemical doping effect in real materials. It is observed that the antiferromagnetic transitions shift toward low temperature with the increasing magnitude of the random exchange interaction, which can be qualitatively understood from the competitions among local spin states. This study is related to the magnetic properties in the doped iron-based superconductors.
Magnetic field induced quantum phase transitions in the two-impurity Anderson model
Zhu, Lujun; Zhu, Jian - Xin
2010-11-17
In the two-impurity Anderson model, the inter-impurity spin exchange interaction favors a spin singlet state between two impurities leading to the localization of quasiparticles. We show that a local uniform magnetic field can delocalize the quasiparticies to restore the Kondo resonance. This transition is found to be continuous, accompanied by not only the divergence of the staggered (anti ferromagnetic) susceptibility, but also the divergence of the uniform spin susceptibility. This implies that the magnetic field induced quantum phase transitions in Kondo systems are in favor of the local critical type.
Shell model method for Gamow-Teller transitions in heavy, deformed nuclei
Gao Zaochun [Joint Institute for Nuclear Astrophysics and Department of Physics, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Department of Physics and Astronomy and National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, Michigan 48824 (United States); China Institute of Atomic Energy, P.O. Box 275 (18), Beijing 102413 (China); Sun Yang [Joint Institute for Nuclear Astrophysics and Department of Physics, University of Notre Dame, Notre Dame, Indiana 46556 (United States); Chen, Y.-S. [China Institute of Atomic Energy, P.O. Box 275(18), Beijing 102413 (China); Institute of Theoretical Physics, Academia Sinica, Beijing 100080 (China)
2006-11-15
A method for calculation of Gamow-Teller transition rates is developed by using the concept of the Projected Shell Model (PSM). The shell model basis is constructed by superimposing angular-momentum-projected multiquasiparticle configurations, and nuclear wave functions are obtained by diagonalizing the two-body interactions in these projected states. Calculation of transition matrix elements in the PSM framework is discussed in detail, and the effects caused by the Gamow-Teller residual forces and by configuration-mixing are studied. With this method, it may become possible to perform a state-by-state calculation for {beta}-decay and electron-capture rates in heavy, deformed nuclei at finite temperatures. Our first example indicates that, while experimentally known Gamow-Teller transition rates from the ground state of the parent nucleus are reproduced, stronger transitions from some low-lying excited states are predicted to occur, which may considerably enhance the total decay rates once these nuclei are exposed to hot stellar environments.
A model of lipid-free Apolipoprotein A-I revealed by iterative molecular dynamics simulation
Zhang, Xing; Lei, Dongsheng; Zhang, Lei; Rames, Matthew; Zhang, Shengli
2015-03-20
Apolipoprotein A-I (apo A-I), the major protein component of high-density lipoprotein, has been proven inversely correlated to cardiovascular risk in past decades. The lipid-free state of apo A-I is the initial stage which binds to lipids forming high-density lipoprotein. Molecular models of lipid-free apo A-I have been reported by methods like X-ray crystallography and chemical cross-linking/mass spectrometry (CCL/MS). Through structural analysis we found that those current models had limited consistency with other experimental results, such as those from hydrogen exchange with mass spectrometry. Through molecular dynamics simulations, we also found those models could not reach a stable equilibrium state. Therefore, by integrating various experimental results, we proposed a new structural model for lipidfree apo A-I, which contains a bundled four-helix N-terminal domain (1–192) that forms a variable hydrophobic groove and a mobile short hairpin C-terminal domain (193–243). This model exhibits an equilibrium state through molecular dynamics simulation and is consistent with most of the experimental results known from CCL/MS on lysine pairs, fluorescence resonance energy transfer and hydrogen exchange. This solution-state lipid-free apo A-I model may elucidate the possible conformational transitions of apo A-I binding with lipids in high-density lipoprotein formation.
A model of lipid-free Apolipoprotein A-I revealed by iterative molecular dynamics simulation
Zhang, Xing; Lei, Dongsheng; Zhang, Lei; Rames, Matthew; Zhang, Shengli
2015-03-20
Apolipoprotein A-I (apo A-I), the major protein component of high-density lipoprotein, has been proven inversely correlated to cardiovascular risk in past decades. The lipid-free state of apo A-I is the initial stage which binds to lipids forming high-density lipoprotein. Molecular models of lipid-free apo A-I have been reported by methods like X-ray crystallography and chemical cross-linking/mass spectrometry (CCL/MS). Through structural analysis we found that those current models had limited consistency with other experimental results, such as those from hydrogen exchange with mass spectrometry. Through molecular dynamics simulations, we also found those models could not reach a stable equilibrium state. Therefore,more » by integrating various experimental results, we proposed a new structural model for lipidfree apo A-I, which contains a bundled four-helix N-terminal domain (1–192) that forms a variable hydrophobic groove and a mobile short hairpin C-terminal domain (193–243). This model exhibits an equilibrium state through molecular dynamics simulation and is consistent with most of the experimental results known from CCL/MS on lysine pairs, fluorescence resonance energy transfer and hydrogen exchange. This solution-state lipid-free apo A-I model may elucidate the possible conformational transitions of apo A-I binding with lipids in high-density lipoprotein formation.« less
Dynamic crack initiation toughness : experiments and peridynamic modeling.
Foster, John T.
2009-10-01
This is a dissertation on research conducted studying the dynamic crack initiation toughness of a 4340 steel. Researchers have been conducting experimental testing of dynamic crack initiation toughness, K{sub Ic}, for many years, using many experimental techniques with vastly different trends in the results when reporting K{sub Ic} as a function of loading rate. The dissertation describes a novel experimental technique for measuring K{sub Ic} in metals using the Kolsky bar. The method borrows from improvements made in recent years in traditional Kolsky bar testing by using pulse shaping techniques to ensure a constant loading rate applied to the sample before crack initiation. Dynamic crack initiation measurements were reported on a 4340 steel at two different loading rates. The steel was shown to exhibit a rate dependence, with the recorded values of K{sub Ic} being much higher at the higher loading rate. Using the knowledge of this rate dependence as a motivation in attempting to model the fracture events, a viscoplastic constitutive model was implemented into a peridynamic computational mechanics code. Peridynamics is a newly developed theory in solid mechanics that replaces the classical partial differential equations of motion with integral-differential equations which do not require the existence of spatial derivatives in the displacement field. This allows for the straightforward modeling of unguided crack initiation and growth. To date, peridynamic implementations have used severely restricted constitutive models. This research represents the first implementation of a complex material model and its validation. After showing results comparing deformations to experimental Taylor anvil impact for the viscoplastic material model, a novel failure criterion is introduced to model the dynamic crack initiation toughness experiments. The failure model is based on an energy criterion and uses the K{sub Ic} values recorded experimentally as an input. The failure model
Greene, David L
2007-02-01
The global energy system faces sweeping changes in the next few decades, with potentially critical implications for the global economy and the global environment. It is important that global institutions have the tools necessary to predict, analyze and plan for such massive change. This report summarizes the proceedings of an international workshop concerning methods of forecasting, analyzing, and planning for global energy transitions and their economic and environmental consequences. A specific case, it focused on the transition from conventional to unconventional oil and other energy sources likely to result from a peak in non-OPEC and/or global production of conventional oil. Leading energy models from around the world in government, academia and the private sector met, reviewed the state-of-the-art of global energy modeling and evaluated its ability to analyze and predict large-scale energy transitions.
Integrated dynamic modeling and management system mission analysis
Lee, A.K.
1994-12-28
This document summarizes the mission analysis performed on the Integrated Dynamic Modeling and Management System (IDMMS). The IDMMS will be developed to provide the modeling and analysis capability required to understand the TWRS system behavior in terms of the identified TWRS performance measures. The IDMMS will be used to demonstrate in a verified and validated manner the satisfactory performance of the TWRS system configuration and assurance that the requirements have been satisfied.
Dynamic Metabolic Modeling of Denitrifying Bacterial Growth: The Cybernetic Approach
Song, Hyun-Seob; Liu, Chongxuan
2015-06-29
Denitrification is a multistage reduction process converting nitrate ultimately to nitrogen gas, carried out mostly by facultative bacteria. Modeling of the denitrification process is challenging due to the complex metabolic regulation that modulates sequential formation and consumption of a series of nitrogen oxide intermediates, which serve as the final electron acceptors for denitrifying bacteria. In this work, we examined the effectiveness and accuracy of the cybernetic modeling framework in simulating the growth dynamics of denitrifying bacteria in comparison with kinetic models. In four different case studies using the literature data, we successfully simulated diauxic and triauxic growth patterns observed in anoxic and aerobic conditions, only by tuning two or three parameters. In order to understand the regulatory structure of the cybernetic model, we systematically analyzed the effect of cybernetic control variables on simulation accuracy. The results showed that the consideration of both enzyme synthesis and activity control through u- and v-variables is necessary and relevant and that uvariables are of greater importance in comparison to v-variables. In contrast, simple kinetic models were unable to accurately capture dynamic metabolic shifts across alternative electron acceptors, unless an inhibition term was additionally incorporated. Therefore, the denitrification process represents a reasonable example highlighting the criticality of considering dynamic regulation for successful metabolic modeling.
Gauge turbulence, topological defect dynamics, and condensation in Higgs models
Gasenzer, Thomas; McLerran, Larry; Pawlowski, Jan M.; Sexty, Dénes
2014-07-28
The real-time dynamics of topological defects and turbulent configurations of gauge fields for electric and magnetic confinement are studied numerically within a 2+1D Abelian Higgs model. It is shown that confinement is appearing in such systems equilibrating after a strong initial quench such as the overpopulation of the infrared modes. While the final equilibrium state does not support confinement, metastable vortex defect configurations appearing in the gauge field are found to be closely related to the appearance of physically observable confined electric and magnetic charges. These phenomena are seen to be intimately related to the approach of a non-thermal fixed point of the far-from-equilibrium dynamical evolution, signaled by universal scaling in the gauge-invariant correlation function of the Higgs field. Even when the parameters of the Higgs action do not support condensate formation in the vacuum, during this approach, transient Higgs condensation is observed. We discuss implications of these results for the far-from-equilibrium dynamics of Yang–Mills fields and potential mechanisms of how confinement and condensation in non-Abelian gauge fields can be understood in terms of the dynamics of Higgs models. These suggest that there is an interesting new class of dynamics of strong coherent turbulent gauge fields with condensates.
Gauge turbulence, topological defect dynamics, and condensation in Higgs models
Gasenzer, Thomas; McLerran, Larry; Pawlowski, Jan M.; Sexty, Dénes
2014-07-28
The real-time dynamics of topological defects and turbulent configurations of gauge fields for electric and magnetic confinement are studied numerically within a 2+1D Abelian Higgs model. It is shown that confinement is appearing in such systems equilibrating after a strong initial quench such as the overpopulation of the infrared modes. While the final equilibrium state does not support confinement, metastable vortex defect configurations appearing in the gauge field are found to be closely related to the appearance of physically observable confined electric and magnetic charges. These phenomena are seen to be intimately related to the approach of a non-thermal fixedmore » point of the far-from-equilibrium dynamical evolution, signaled by universal scaling in the gauge-invariant correlation function of the Higgs field. Even when the parameters of the Higgs action do not support condensate formation in the vacuum, during this approach, transient Higgs condensation is observed. We discuss implications of these results for the far-from-equilibrium dynamics of Yang–Mills fields and potential mechanisms of how confinement and condensation in non-Abelian gauge fields can be understood in terms of the dynamics of Higgs models. These suggest that there is an interesting new class of dynamics of strong coherent turbulent gauge fields with condensates.« less
Dynamic simulation models and performance of an OTEC power plant
Wormley, D.N.; Carmichael, D.A.; Umans, S.
1983-08-01
In this study, the aspects of plant performance which influence the potential for integration of an OTEC plant into a utility grid are considered. A set of simulation models have been developed for the evaluation of OTEC dynamic plant performance. A detailed nonlinear dynamic model has been forumlated which is useful for the assessment of component performance including heat exchangers, turbines, pumps and control systems. A reduced order linear model has been developed which is useful for studies of plant stability, control system development and transient performance of the plant connected to a utility grid. This model is particularly suitable for transient dynamic studies of an OTEC plant as a unit in a utility grid. A quasi-steady power availability model has also been developed which is useful to determine plant ouput power as a function of ocean thermal gradients so that the influence of daily and seasonal temperature variations may be easily computed. The study has found no fundamental technical barriers which would prohibit the interconnection of an OTEC plant into a utility grid. It has also shown that detailed consideration of turbine nozzle angle control is merited and such a control has the potential to provide superior performance in comparison to turbine bypass valve control.
Mathematical Modeling of Microbial Community Dynamics: A Methodological Review
Song, Hyun-Seob; Cannon, William R.; Beliaev, Alex S.; Konopka, Allan
2014-10-17
Microorganisms in nature form diverse communities that dynamically change in structure and function in response to environmental variations. As a complex adaptive system, microbial communities show higher-order properties that are not present in individual microbes, but arise from their interactions. Predictive mathematical models not only help to understand the underlying principles of the dynamics and emergent properties of natural and synthetic microbial communities, but also provide key knowledge required for engineering them. In this article, we provide an overview of mathematical tools that include not only current mainstream approaches, but also less traditional approaches that, in our opinion, can be potentially useful. We discuss a broad range of methods ranging from low-resolution supra-organismal to high-resolution individual-based modeling. Particularly, we highlight the integrative approaches that synergistically combine disparate methods. In conclusion, we provide our outlook for the key aspects that should be further developed to move microbial community modeling towards greater predictive power.
Melintescu, A.; Galeriu, D.; Diabate, S.; Strack, S.
2015-03-15
The processes involved in tritium transfer in crops are complex and regulated by many feedback mechanisms. A full mechanistic model is difficult to develop due to the complexity of the processes involved in tritium transfer and environmental conditions. First, a review of existing models (ORYZA2000, CROPTRIT and WOFOST) presenting their features and limits, is made. Secondly, the preparatory steps for a robust model are discussed, considering the role of dry matter and photosynthesis contribution to the OBT (Organically Bound Tritium) dynamics in crops.
Office Of Nuclear Energy Annual Review Meeting Dynamic Simulation Modeling Tool
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Annual Review Meeting Dynamic Simulation Modeling Tool Lou Qualls ORNL September 16-18, 2014 2 Work Package SR-14OR130108 - Modeling Tools for Dynamic Behavior Simulations of SMRs 2 ü FY14 molten salt cooled model deliverable due. n FY15 web application deliverable due. n FY15 model repository establishment due. n FY15 working collaboration with University partners. n Simplified Dynamic Modeling for Advanced SMRs - Numerous dynamic models are needed to simulate plant behavior
Model of fracture of metal melts and the strength of melts under dynamic conditions
Mayer, P. N. Mayer, A. E.
2015-07-15
The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength.
Model of a deterministic detector and dynamical decoherence
Lee, Jae Weon; Shepelyansky, Dima L. [Laboratoire de Physique Theorique, UMR 5152 du CNRS, Univ. P. Sabatier, 31062 Toulouse Cedex 4 (France); Averin, Dmitri V. [Department of Physics, University of Stony Brook, SUNY, Stony Brook, New York 11794 (United States); Benenti, Giuliano [Center for Nonlinear and Complex Systems, Universita degli Studi dell'Insubria and Istituto Nazionale per la Fisica della Materia, Unita di Como, Via Valleggio 11, 22100 Como (Italy)
2005-07-15
We discuss a deterministic model of detector coupled to a two-level system (a qubit). The detector is a quasiclassical object whose dynamics is described by the kicked rotator Hamiltonian. We show that in the regime of quantum chaos the detector acts as a chaotic bath and induces decoherence of the qubit. We discuss the dephasing and relaxation rates and demonstrate that the main features of single-qubit decoherence due to a heat bath can be reproduced by our fully deterministic dynamical model. Moreover, we show that, for strong enough qubit-detector coupling, the dephasing rate is given by the rate of exponential instability of the detector's dynamics, that is, by the Lyapunov exponent of classical motion. Finally, we discuss the measurement in the regimes of strong and weak qubit-detector coupling. For the case of strong coupling the detector performs a measurement of the up/down state of the qubit. In the case of weak coupling, due to chaos, the dynamical evolution of the detector is strongly sensitive to the state of the qubit. However, in this case it is unclear how to extract a signal from any measurement with a coarse-graining in the phase space on a size much larger than the Planck cell.
Modeling Crabbing Dynamics in an Electron-Ion Collider
Castilla, Alejandro; Morozov, Vasiliy S.; Satogata, Todd J.; Delayen, Jean R.
2015-09-01
A local crabbing scheme requires π/2 (mod π) horizontal betatron phase advances from an interaction point (IP) to the crab cavities on each side of it. However, realistic phase advances generated by sets of quadrupoles, or Final Focusing Blocks (FFB), between the crab cavities located in the expanded beam regions and the IP differ slightly from π/2. To understand the effect of crabbing on the beam dynamics in this case, a simple model of the optics of the Medium Energy Electron-Ion Collider (MEIC) including local crabbing was developed using linear matrices and then studied numerically over multiple turns (1000 passes) of both electron and proton bunches. The same model was applied to both local and global crabbing schemes to determine the linear-order dynamical effects of the synchro-betatron coupling induced by crabbing.
Erdmann, Thorsten; Albert, Philipp J.; Schwarz, Ulrich S.
2013-11-07
Non-processive molecular motors have to work together in ensembles in order to generate appreciable levels of force or movement. In skeletal muscle, for example, hundreds of myosin II molecules cooperate in thick filaments. In non-muscle cells, by contrast, small groups with few tens of non-muscle myosin II motors contribute to essential cellular processes such as transport, shape changes, or mechanosensing. Here we introduce a detailed and analytically tractable model for this important situation. Using a three-state crossbridge model for the myosin II motor cycle and exploiting the assumptions of fast power stroke kinetics and equal load sharing between motors in equivalent states, we reduce the stochastic reaction network to a one-step master equation for the binding and unbinding dynamics (parallel cluster model) and derive the rules for ensemble movement. We find that for constant external load, ensemble dynamics is strongly shaped by the catch bond character of myosin II, which leads to an increase of the fraction of bound motors under load and thus to firm attachment even for small ensembles. This adaptation to load results in a concave force-velocity relation described by a Hill relation. For external load provided by a linear spring, myosin II ensembles dynamically adjust themselves towards an isometric state with constant average position and load. The dynamics of the ensembles is now determined mainly by the distribution of motors over the different kinds of bound states. For increasing stiffness of the external spring, there is a sharp transition beyond which myosin II can no longer perform the power stroke. Slow unbinding from the pre-power-stroke state protects the ensembles against detachment.
Modeling the dynamic crush of impact mitigating materials
Logan, R.W.; McMichael, L.D.
1995-05-12
Crushable materials are commonly utilized in the design of structural components to absorb energy and mitigate shock during the dynamic impact of a complex structure, such as an automobile chassis or drum-type shipping container. The development and application of several finite-element material models which have been developed at various times at LLNL for DYNA3D will be discussed. Between the models, they are able to account for several of the predominant mechanisms which typically influence the dynamic mechanical behavior of crushable materials. One issue we addressed was that no single existing model would account for the entire gambit of constitutive features which are important for crushable materials. Thus, we describe the implementation and use of an additional material model which attempts to provide a more comprehensive model of the mechanics of crushable material behavior. This model combines features of the pre-existing DYNA models and incorporates some new features as well in an invariant large-strain formulation. In addition to examining the behavior of a unit cell in uniaxial compression, two cases were chosen to evaluate the capabilities and accuracy of the various material models in DYNA. In the first case, a model for foam filled box beams was developed and compared to test data from a 4-point bend test. The model was subsequently used to study its effectiveness in energy absorption in an aluminum extrusion, spaceframe, vehicle chassis. The second case examined the response of the AT-400A shipping container and the performance of the overpack material during accident environments selected from 10CFR71 and IAEA regulations.
Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion
U.S. Department of Energy (DOE) all webpages (Extended Search)
Containing Nonaqueous Solvents - Joint Center for Energy Storage Research August 11, 2016, Research Highlights Molecular Dynamics Modeling of the Conductivity of Lithiated Nafion Containing Nonaqueous Solvents (a) The schematic of lithiated Nafion membrane. Snapshots of Nafion + DMSO systems after thermalization: (b) with DMSO removed at λ = 19.1, (c) the removed DMSO at λ = 19.1. Snapshots of the Nafion + ACN system after thermalization: (d) with ACN removed, (e) the removed ACN. λ is
Impact of high-order moments on the statistical modeling of transition arrays
Gilleron, Franck; Pain, Jean-Christophe; Bauche, Jacques; Bauche-Arnoult, Claire
2008-02-15
The impact of high-order moments on the statistical modeling of transition arrays in complex spectra is studied. It is shown that a departure from the Gaussian, which is usually employed in such an approach, may be observed even in the shape of unresolved spectra due to the large value of the kurtosis coefficient. The use of a Gaussian shape may also overestimate the width of the spectra in some cases. Therefore, it is proposed to simulate the statistical shape of the transition arrays by the more flexible generalized Gaussian distribution which introduces an additional parameter--the power of the argument in the exponential--that can be constrained by the kurtosis value. The relevance of the statistical line distribution is checked by comparisons with smoothed spectra obtained from detailed line-by-line calculations. The departure from the Gaussian is also confirmed through the analysis of 2p-3d transitions of recent absorption measurements. A numerical fit is proposed for an easy implementation of the statistical profile in atomic-structure codes.
Nuclear Hybrid Energy System Modeling: RELAP5 Dynamic Coupling Capabilities
Piyush Sabharwall; Nolan Anderson; Haihua Zhao; Shannon Bragg-Sitton; George Mesina
2012-09-01
The nuclear hybrid energy systems (NHES) research team is currently developing a dynamic simulation of an integrated hybrid energy system. A detailed simulation of proposed NHES architectures will allow initial computational demonstration of a tightly coupled NHES to identify key reactor subsystem requirements, identify candidate reactor technologies for a hybrid system, and identify key challenges to operation of the coupled system. This work will provide a baseline for later coupling of design-specific reactor models through industry collaboration. The modeling capability addressed in this report focuses on the reactor subsystem simulation.
A human breast cell model of pre-invasive to invasive transition
Bissell, Mina J; Rizki, Aylin; Weaver, Valerie M.; Lee, Sun-Young; Rozenberg, Gabriela I.; Chin, Koei; Myers, Connie A.; Bascom, Jamie L.; Mott, Joni D.; Semeiks, Jeremy R.; Grate, Leslie R.; Mian, I. Saira; Borowsky, Alexander D.; Jensen, Roy A.; Idowu, Michael O.; Chen, Fanqing; Chen, David J.; Petersen, Ole W.; Gray, Joe W.; Bissell, Mina J.
2008-03-10
A crucial step in human breast cancer progression is the acquisition of invasiveness. There is a distinct lack of human cell culture models to study the transition from pre-invasive to invasive phenotype as it may occur 'spontaneously' in vivo. To delineate molecular alterations important for this transition, we isolated human breast epithelial cell lines that showed partial loss of tissue polarity in three-dimensional reconstituted-basement membrane cultures. These cells remained non-invasive; however, unlike their non-malignant counterparts, they exhibited a high propensity to acquire invasiveness through basement membrane in culture. The genomic aberrations and gene expression profiles of the cells in this model showed a high degree of similarity to primary breast tumor profiles. The xenograft tumors formed by the cell lines in three different microenvironments in nude mice displayed metaplastic phenotypes, including squamous and basal characteristics, with invasive cells exhibiting features of higher grade tumors. To find functionally significant changes in transition from pre-invasive to invasive phenotype, we performed attribute profile clustering analysis on the list of genes differentially expressed between pre-invasive and invasive cells. We found integral membrane proteins, transcription factors, kinases, transport molecules, and chemokines to be highly represented. In addition, expression of matrix metalloproteinases MMP-9,-13,-15,-17 was up regulated in the invasive cells. Using siRNA based approaches, we found these MMPs to be required for the invasive phenotype. This model provides a new tool for dissection of mechanisms by which pre-invasive breast cells could acquire invasiveness in a metaplastic context.
A self-consistent two-fluid model of a magnetized plasma-wall transition
Gyergyek, T.; Kovačič, J.
2015-09-15
A self-consistent one-dimensional two-fluid model of the magnetized plasma-wall transition is presented. The model includes magnetic field, elastic collisions between ions and electrons, and creation/annihilation of charged particles. Two systems of differential equations are derived. The first system describes the whole magnetized plasma-wall transition region, which consists of the pre-sheath, the magnetized pre-sheath (Chodura layer), and the sheath, which is not neutral, but contains a positive space charge. The second system of equations describes only the neutral part of the plasma-wall transition region—this means only the pre-sheath and the Chodura layer, but not also the sheath. Both systems are solved numerically. The first system of equations has two singularities. The first occurs when ion velocity in the direction perpendicularly to the wall drops below the ion thermal velocity. The second occurs when the electron velocity in the direction perpendicularly to the wall exceeds the electron thermal velocity. The second system of differential equations only has one singularity, which has also been derived analytically. For finite electron to ion mass ratio, the integration of the second system always breaks down before the Bohm criterion is fulfilled. Some properties of the first system of equations are examined. It is shown that the increased collision frequency demagnetizes the plasma. On the other hand, if the magnetic field is so strong that the ion Larmor radius and the Debye length are comparable, the electron velocity in the direction perpendicularly to the wall reaches the electron thermal velocity before the ion velocity in the direction perpendicularly to the wall reaches the ion sound velocity. In this case, the integration of the model equations breaks down before the Bohm criterion is fulfilled and the sheath is formed.
An opinion-driven behavioral dynamics model for addictive behaviors
Moore, Thomas W.; Finley, Patrick D.; Apelberg, Benjamin J.; Ambrose, Bridget K.; Brodsky, Nancy S.; Brown, Theresa J.; Husten, Corinne; Glass, Robert J.
2015-04-08
We present a model of behavioral dynamics that combines a social network-based opinion dynamics model with behavioral mapping. The behavioral component is discrete and history-dependent to represent situations in which an individual’s behavior is initially driven by opinion and later constrained by physiological or psychological conditions that serve to maintain the behavior. Additionally, individuals are modeled as nodes in a social network connected by directed edges. Parameter sweeps illustrate model behavior and the effects of individual parameters and parameter interactions on model results. Mapping a continuous opinion variable into a discrete behavioral space induces clustering on directed networks. Clusters providemore » targets of opportunity for influencing the network state; however, the smaller the network the greater the stochasticity and potential variability in outcomes. Furthermore, this has implications both for behaviors that are influenced by close relationships verses those influenced by societal norms and for the effectiveness of strategies for influencing those behaviors.« less
Block entropy and quantum phase transition in the anisotropic Kondo necklace model
Mendoza-Arenas, J. J.; Franco, R.; Silva-Valencia, J.
2010-06-15
We study the von Neumann block entropy in the Kondo necklace model for different anisotropies {eta} in the XY interaction between conduction spins using the density matrix renormalization group method. It was found that the block entropy presents a maximum for each {eta} considered, and, comparing it with the results of the quantum criticality of the model based on the behavior of the energy gap, we observe that the maximum block entropy occurs at the quantum critical point between an antiferromagnetic and a Kondo singlet state, so this measure of entanglement is useful for giving information about where a quantum phase transition occurs in this model. We observe that the block entropy also presents a maximum at the quantum critical points that are obtained when an anisotropy {Delta} is included in the Kondo exchange between localized and conduction spins; when {Delta} diminishes for a fixed value of {eta}, the critical point increases, favoring the antiferromagnetic phase.
Dark matter and strong electroweak phase transition in a radiative neutrino mass model
Ahriche, Amine; Nasri, Salah E-mail: snasri@uaeu.ac.ae
2013-07-01
We consider an extension of the standard model (SM) with charged singlet scalars and right handed (RH) neutrinos all at the electroweak scale. In this model, the neutrino masses are generated at three loops, which provide an explanation for their smallness, and the lightest RH neutrino, N{sub 1}, is a dark matter candidate. We find that for three generations of RH neutrinos, the model can be consistent with the neutrino oscillation data, lepton flavor violating processes, N{sub 1} can have a relic density in agreement with the recent Planck data, and the electroweak phase transition can be strongly first order. We also show that the charged scalars may enhance the branching ratio h→γγ, where as h→γZ get can get few percent suppression. We also discuss the phenomenological implications of the RH neutrinos at the collider.
Use dynamic simulation to model HPU reactor depressuring
Ernest, J.B.; Depew, C.A. )
1995-01-01
Dynamic simulation is the best available method for the analysis of hydroprocessing unit (HPU) depressuring. Depressuring is crucial for the safe operation of hydrocracking and other HPUs with catalysts that have hydrocracking activity. Effective design for depressuring is valuable for all types of HPUs, both grass-roots and revamps. Reactor loop depressuring can set design temperatures and pressures for the reactor effluent cooling train and other equipment and piping in an HPU. Unfortunately, usual methods for determining equipment and piping design conditions during depressuring leave much room for improvement because they poorly account for time-dependent temperature and pressure changes. Dynamic simulation makes it practical to more accurately estimate these transient conditions. The paper discusses depressuring design, including the nature of depressuring, the impact of depressuring on design, and depressuring calculation methods. The author then describes modeling of hydroprocessing unit depressuring by discussing the general and particular correspondence of simulation modules to physical equipment using the base case of total electrical power failure. The special data that is required for dynamic simulation is described and typical simulation results are given. Lastly, the advantages of dynamic simulation are summarized.
Colvin, J D; Minich, R W; Kalantar, D H
2007-03-29
The recent diagnostic capability of the Omega laser to study solid-solid phase transitions at pressures greater than 10 GPa and at strain rates exceeding 10{sup 7} s{sup -1} has also provided valuable information on the dynamic elastic-plastic behavior of materials. We have found, for example, that plasticity kinetics modifies the effective loading and thermodynamic paths of the material. In this paper we derive a kinetics equation for the time-dependent plastic response of the material to dynamic loading, and describe the model's implementation in a radiation-hydrodynamics computer code. This model for plasticity kinetics incorporates the Gilman model for dislocation multiplication and saturation. We discuss the application of this model to the simulation of experimental velocity interferometry data for experiments on Omega in which Fe was shock compressed to pressures beyond the {alpha}-to-{var_epsilon} phase transition pressure. The kinetics model is shown to fit the data reasonably well in this high strain rate regime and further allows quantification of the relative contributions of dislocation multiplication and drag. The sensitivity of the observed signatures to the kinetics model parameters is presented.
Eulerian hydrocode modeling of a dynamic tensile extrusion experiment (u)
Burkett, Michael W; Clancy, Sean P
2009-01-01
Eulerian hydrocode simulations utilizing the Mechanical Threshold Stress flow stress model were performed to provide insight into a dynamic extrusion experiment. The dynamic extrusion response of copper (three different grain sizes) and tantalum spheres were simulated with MESA, an explicit, 2-D Eulerian continuum mechanics hydrocode and compared with experimental data. The experimental data consisted of high-speed images of the extrusion process, recovered extruded samples, and post test metallography. The hydrocode was developed to predict large-strain and high-strain-rate loading problems. Some of the features of the features of MESA include a high-order advection algorithm, a material interface tracking scheme and a van Leer monotonic advection-limiting. The Mechanical Threshold Stress (MTS) model was utilized to evolve the flow stress as a function of strain, strain rate and temperature for copper and tantalum. Plastic strains exceeding 300% were predicted in the extrusion of copper at 400 m/s, while plastic strains exceeding 800% were predicted for Ta. Quantitative comparisons between the predicted and measured deformation topologies and extrusion rate were made. Additionally, predictions of the texture evolution (based upon the deformation rate history and the rigid body rotations experienced by the copper during the extrusion process) were compared with the orientation imaging microscopy measurements. Finally, comparisons between the calculated and measured influence of the initial texture on the dynamic extrusion response of tantalum was performed.
Dynamic mesoscale model of dipolar fluids via fluctuating hydrodynamics
Persson, Rasmus A. X.; Chu, Jhih-Wei, E-mail: jwchu@nctu.edu.tw [Institute of Bioinformatics and Systems Biology, National Chiao Tung University, Hsinchu 30068, Taiwan (China); Department of Biological Science and Technology, National Chiao Tung University, Hsinchu 30068, Taiwan (China); Voulgarakis, Nikolaos K. [Department of Mathematics, Washington State University, Richland, Washington 99372 (United States)
2014-11-07
Fluctuating hydrodynamics (FHD) is a general framework of mesoscopic modeling and simulation based on conservational laws and constitutive equations of linear and nonlinear responses. However, explicit representation of electrical forces in FHD has yet to appear. In this work, we devised an Ansatz for the dynamics of dipole moment densities that is linked with the Poisson equation of the electrical potential ? in coupling to the other equations of FHD. The resulting ?-FHD equations then serve as a platform for integrating the essential forces, including electrostatics in addition to hydrodynamics, pressure-volume equation of state, surface tension, and solvent-particle interactions that govern the emergent behaviors of molecular systems at an intermediate scale. This unique merit of ?-FHD is illustrated by showing that the water dielectric function and ion hydration free energies in homogeneous and heterogenous systems can be captured accurately via the mesoscopic simulation. Furthermore, we show that the field variables of ?-FHD can be mapped from the trajectory of an all-atom molecular dynamics simulation such that model development and parametrization can be based on the information obtained at a finer-grained scale. With the aforementioned multiscale capabilities and a spatial resolution as high as 5 , the ?-FHD equations represent a useful semi-explicit solvent model for the modeling and simulation of complex systems, such as biomolecular machines and nanofluidics.
Computational fluid dynamic modeling of fluidized-bed polymerization reactors
Rokkam, Ram
2012-01-01
Polyethylene is one of the most widely used plastics, and over 60 million tons are produced worldwide every year. Polyethylene is obtained by the catalytic polymerization of ethylene in gas and liquid phase reactors. The gas phase processes are more advantageous, and use fluidized-bed reactors for production of polyethylene. Since they operate so close to the melting point of the polymer, agglomeration is an operational concern in all slurry and gas polymerization processes. Electrostatics and hot spot formation are the main factors that contribute to agglomeration in gas-phase processes. Electrostatic charges in gas phase polymerization fluidized bed reactors are known to influence the bed hydrodynamics, particle elutriation, bubble size, bubble shape etc. Accumulation of electrostatic charges in the fluidized-bed can lead to operational issues. In this work a first-principles electrostatic model is developed and coupled with a multi-fluid computational fluid dynamic (CFD) model to understand the effect of electrostatics on the dynamics of a fluidized-bed. The multi-fluid CFD model for gas-particle flow is based on the kinetic theory of granular flows closures. The electrostatic model is developed based on a fixed, size-dependent charge for each type of particle (catalyst, polymer, polymer fines) phase. The combined CFD model is first verified using simple test cases, validated with experiments and applied to a pilot-scale polymerization fluidized-bed reactor. The CFD model reproduced qualitative trends in particle segregation and entrainment due to electrostatic charges observed in experiments. For the scale up of fluidized bed reactor, filtered models are developed and implemented on pilot scale reactor.
Vugrin, Eric D.; Rostron, Brian L.; Verzi, Stephen J.; Brodsky, Nancy S.; Brown, Theresa J.; Choiniere, Conrad J.; Coleman, Blair N.; Paredes, Antonio; Apelberg, Benjamin J.
2015-03-27
Background Recent declines in US cigarette smoking prevalence have coincided with increases in use of other tobacco products. Multiple product tobacco models can help assess the population health impacts associated with use of a wide range of tobacco products. Methods and Findings We present a multi-state, dynamical systems population structure model that can be used to assess the effects of tobacco product use behaviors on population health. The model incorporates transition behaviors, such as initiation, cessation, switching, and dual use, related to the use of multiple products. The model tracks product use prevalence and mortality attributable to tobacco use for the overall population and by sex and age group. The model can also be used to estimate differences in these outcomes between scenarios by varying input parameter values. We demonstrate model capabilities by projecting future cigarette smoking prevalence and smoking-attributable mortality and then simulating the effects of introduction of a hypothetical new lower-risk tobacco product under a variety of assumptions about product use. Sensitivity analyses were conducted to examine the range of population impacts that could occur due to differences in input values for product use and risk. We demonstrate that potential benefits from cigarette smokers switching to the lower-risk product can be offset over time through increased initiation of this product. Model results show that population health benefits are particularly sensitive to product risks and initiation, switching, and dual use behaviors. Conclusion Our model incorporates the variety of tobacco use behaviors and risks that occur with multiple products. As such, it can evaluate the population health impacts associated with the introduction of new tobacco products or policies that may result in product switching or dual use. Further model development will include refinement of data inputs for non-cigarette tobacco products and inclusion of health
Vugrin, Eric D.; Rostron, Brian L.; Verzi, Stephen J.; Brodsky, Nancy S.; Brown, Theresa J.; Choiniere, Conrad J.; Coleman, Blair N.; Paredes, Antonio; Apelberg, Benjamin J.
2015-03-27
Background Recent declines in US cigarette smoking prevalence have coincided with increases in use of other tobacco products. Multiple product tobacco models can help assess the population health impacts associated with use of a wide range of tobacco products. Methods and Findings We present a multi-state, dynamical systems population structure model that can be used to assess the effects of tobacco product use behaviors on population health. The model incorporates transition behaviors, such as initiation, cessation, switching, and dual use, related to the use of multiple products. The model tracks product use prevalence and mortality attributable to tobacco use for the overall population and by sex and age group. The model can also be used to estimate differences in these outcomes between scenarios by varying input parameter values. We demonstrate model capabilities by projecting future cigarette smoking prevalence and smoking-attributable mortality and then simulating the effects of introduction of a hypothetical new lower-risk tobacco product under a variety of assumptions about product use. Sensitivity analyses were conducted to examine the range of population impacts that could occur due to differences in input values for product use and risk. We demonstrate that potential benefits from cigarette smokers switching to the lower-risk product can be offset over time through increased initiation of this product. Model results show that population health benefits are particularly sensitive to product risks and initiation, switching, and dual use behaviors. Conclusion Our model incorporates the variety of tobacco use behaviors and risks that occur with multiple products. As such, it can evaluate the population health impacts associated with the introduction of new tobacco products or policies that may result in product switching or dual use. Further model development will include refinement of data inputs for non-cigarette tobacco products and inclusion of health
Vugrin, Eric D.; Rostron, Brian L.; Verzi, Stephen J.; Brodsky, Nancy S.; Brown, Theresa J.; Choiniere, Conrad J.; Coleman, Blair N.; Paredes, Antonio; Apelberg, Benjamin J.
2015-03-27
Background Recent declines in US cigarette smoking prevalence have coincided with increases in use of other tobacco products. Multiple product tobacco models can help assess the population health impacts associated with use of a wide range of tobacco products. Methods and Findings We present a multi-state, dynamical systems population structure model that can be used to assess the effects of tobacco product use behaviors on population health. The model incorporates transition behaviors, such as initiation, cessation, switching, and dual use, related to the use of multiple products. The model tracks product use prevalence and mortality attributable to tobacco use formore » the overall population and by sex and age group. The model can also be used to estimate differences in these outcomes between scenarios by varying input parameter values. We demonstrate model capabilities by projecting future cigarette smoking prevalence and smoking-attributable mortality and then simulating the effects of introduction of a hypothetical new lower-risk tobacco product under a variety of assumptions about product use. Sensitivity analyses were conducted to examine the range of population impacts that could occur due to differences in input values for product use and risk. We demonstrate that potential benefits from cigarette smokers switching to the lower-risk product can be offset over time through increased initiation of this product. Model results show that population health benefits are particularly sensitive to product risks and initiation, switching, and dual use behaviors. Conclusion Our model incorporates the variety of tobacco use behaviors and risks that occur with multiple products. As such, it can evaluate the population health impacts associated with the introduction of new tobacco products or policies that may result in product switching or dual use. Further model development will include refinement of data inputs for non-cigarette tobacco products and inclusion of
Dalgicdir, Cahit; Sensoy, Ozge; Sayar, Mehmet; Peter, Christine
2013-12-21
One of the major challenges in the development of coarse grained (CG) simulation models that aim at biomolecular structure formation processes is the correct representation of an environment-driven conformational change, for example, a folding/unfolding event upon interaction with an interface or upon aggregation. In the present study, we investigate this transferability challenge for a CG model using the example of diphenylalanine. This dipeptide displays a transition from a trans-like to a cis-like conformation upon aggregation as well as upon transfer from bulk water to the cyclohexane/water interface. Here, we show that one can construct a single CG model that can reproduce both the bulk and interface conformational behavior and the segregation between hydrophobic/hydrophilic medium. While the general strategy to obtain nonbonded interactions in the present CG model is to reproduce solvation free energies of small molecules representing the CG beads in the respective solvents, the success of the model strongly depends on nontrivial decisions one has to make to capture the delicate balance between the bonded and nonbonded interactions. In particular, we found that the peptide's conformational behavior is qualitatively affected by the cyclohexane/water interaction potential, an interaction that does not directly involve the peptide at all but merely influences the properties of the hydrophobic/hydrophilic interface. Furthermore, we show that a small modification to improve the structural/conformational properties of the CG model could dramatically alter the thermodynamic properties.
Best practices for system dynamics model design and construction with powersim studio.
Malczynski, Leonard A.
2011-06-01
This guide addresses software quality in the construction of Powersim{reg_sign} Studio 8 system dynamics simulation models. It is the result of almost ten years of experience with the Powersim suite of system dynamics modeling tools (Constructor and earlier Studio versions). It is a guide that proposes a common look and feel for the construction of Powersim Studio system dynamics models.
Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics
Lei, Huan; Mundy, Christopher J.; Schenter, Gregory K.; Voulgarakis, Nikolaos
2015-05-21
Thermal fluctuation and hydrophobicity are two hallmarks of fluid hydrodynamics on the nano-scale. It is a challenge to consistently couple the small length and time scale phenomena associated with molecular interaction with larger scale phenomena. The development of this consistency is the essence of mesoscale science. In this study, we develop a nanoscale fluid model based on smoothed dissipative particle dynamics that accounts for the phenomena of associated with density fluctuations and hydrophobicity. We show consistency in the fluctuation spectrum across scales. In doing so, it is necessary to account for finite fluid particle size. Furthermore, we demonstrate that the present model can capture of the void probability and solvation free energy of apolar particles of different sizes. The present fluid model is well suited for a understanding emergent phenomena in nano-scale fluid systems.
Aggregated Residential Load Modeling Using Dynamic Bayesian Networks
Vlachopoulou, Maria; Chin, George; Fuller, Jason C.; Lu, Shuai
2014-09-28
AbstractIt is already obvious that the future power grid will have to address higher demand for power and energy, and to incorporate renewable resources of different energy generation patterns. Demand response (DR) schemes could successfully be used to manage and balance power supply and demand under operating conditions of the future power grid. To achieve that, more advanced tools for DR management of operations and planning are necessary that can estimate the available capacity from DR resources. In this research, a Dynamic Bayesian Network (DBN) is derived, trained, and tested that can model aggregated load of Heating, Ventilation, and Air Conditioning (HVAC) systems. DBNs can provide flexible and powerful tools for both operations and planing, due to their unique analytical capabilities. The DBN model accuracy and flexibility of use is demonstrated by testing the model under different operational scenarios.
Critical dynamics of cluster algorithms in the dilute Ising model
Hennecke, M. Universitaet Karlsruhe ); Heyken, U. )
1993-08-01
Autocorrelation times for thermodynamic quantities at [Tc] are calculated from Monte Carlo simulations of the site-diluted simple cubic Ising model, using the Swendsen-Wand and Wolff cluster algorithms. The results show that for these algorithms the autocorrelation times decrease when reducing the concentration of magnetic sites from 100% down to 40%. This is of crucial importance when estimating static properties of the model, since the variances of these estimators increase with autocorrelation time. The dynamical critical exponents are calculated for both algorithms, observing pronounced finite-size effects in the energy autocorrelation data for the algorithm of Wolff. It is concluded that, when applied to the dilute Ising model, cluster algorithms become even more effective than local algorithms, for which increasing autocorrelation times are expected. 33 refs., 5 figs., 2 tabs.
A Dynamic Approach to Modeling Dependence Between Human Failure Events
Boring, Ronald Laurids
2015-09-01
In practice, most HRA methods use direct dependence from THERP—the notion that error be- gets error, and one human failure event (HFE) may increase the likelihood of subsequent HFEs. In this paper, we approach dependence from a simulation perspective in which the effects of human errors are dynamically modeled. There are three key concepts that play into this modeling: (1) Errors are driven by performance shaping factors (PSFs). In this context, the error propagation is not a result of the presence of an HFE yielding overall increases in subsequent HFEs. Rather, it is shared PSFs that cause dependence. (2) PSFs have qualities of lag and latency. These two qualities are not currently considered in HRA methods that use PSFs. Yet, to model the effects of PSFs, it is not simply a matter of identifying the discrete effects of a particular PSF on performance. The effects of PSFs must be considered temporally, as the PSFs will have a range of effects across the event sequence. (3) Finally, there is the concept of error spilling. When PSFs are activated, they not only have temporal effects but also lateral effects on other PSFs, leading to emergent errors. This paper presents the framework for tying together these dynamic dependence concepts.
THE HIGHLY DYNAMIC BEHAVIOR OF THE INNERMOST DUST AND GAS IN THE TRANSITION DISK VARIABLE LRLL 31
Flaherty, K. M.; Rieke, G.; Muzerolle, J.; Gutermuth, R.; Balog, Z.; Herbst, W.; Megeath, S. T.; Kun, M.
2011-05-10
We describe extensive synoptic multi-wavelength observations of the transition disk LRLL 31 in the young cluster IC 348. We combined 4 epochs of IRS spectra, 9 epochs of MIPS photometry, 7 epochs of cold-mission IRAC photometry, and 36 epochs of warm-mission IRAC photometry along with multi-epoch near-infrared spectra, optical spectra, and polarimetry to explore the nature of the rapid variability of this object. We find that the inner disk, as traced by the 2-5 {mu}m excess, stays at the dust sublimation radius while the strength of the excess changes by a factor of eight on weekly timescales, and the 3.6 and 4.5 {mu}m photometry show a drop of 0.35 mag in 1 week followed by a slow 0.5 mag increase over the next 3 weeks. The accretion rate, as measured by Pa{beta} and Br{gamma} emission lines, varies by a factor of five with evidence for a correlation between the accretion rate and the infrared excess. While the gas and dust in the inner disk are fluctuating, the central star stays relatively static. Our observations allow us to put constraints on the physical mechanism responsible for the variability. The variable accretion, and wind, are unlikely to be causes of the variability, but are both effects of the same physical process that disturbs the disk. The lack of periodicity in our infrared monitoring indicates that it is unlikely that there is a companion within {approx}0.4 AU that is perturbing the disk. The most likely explanation is either a companion beyond {approx}0.4 AU or a dynamic interface between the stellar magnetic field and the disk leading to a variable scale height and/or warping of the inner disk.
A criterion for the dynamical to kinematical transition of x-ray diffraction on a bent crystal
Kushnir, V.I.; Macrander, A.T.
1993-09-01
It is well known that the peak reflectivity of a bent crystal, generally speaking, is smaller than that of a plane crystal, and it goes to zero when the crystal curvature goes to infinity. The reason for this is the transition between dynamical and kinematical diffraction that takes place as the crystal curvature increases. The physical explanation is as follows: the deviation from exact Bragg position along the beam changes so fast that the thickness over which the beam is within a Darwin width becomes too small to reflect the beam. Bent crystals are widely used as focusing elements in X-ray optics, and estimation of whether or not a bent crystal is still perfect enough to provide good reflectivity is of great importance. Currently the Advanced Photon Source (APS) is considering a number of bent crystals as focusing elements for future APS beamlines, including a sagittaly focusing monochromator and bent backscattering analyzer for inelastic X-ray scattering experiments. A criterion is given in answer to the question: To what extent is it possible to bend a crystal without loss of X-ray peak reflectivity? An expression based on the work of Chukhovskii, Gabrielyan and Petrashen, is formulated that applies to anisotropic cubic crystal and that can be used not only for conventional asymmetric Bragg diffraction, but also for inclined crystal diffraction. The following special cases are treated as examples: isotropic crystal, standard symmetrical Bragg diffraction, extremely asymmetric diffraction, and backscattering with Bragg angles near 90{degree}. In addition, an asymptotic behavior for high energies is detailed.
User Guide for PV Dynamic Model Simulation Written on PSCAD Platform
Muljadi, E.; Singh, M.; Gevorgian, V.
2014-11-01
This document describes the dynamic photovoltaic model developed by the National Renewable Energy Laboratory and is intended as a guide for users of these models.
Lookman, Turab; Vasseur, Romain
2009-01-01
We obtain the microstructure of ferroelastic transitions in two and three dimensions from the solution of their corresponding discrete pseudo-spin models. In two dimensions we consider two transitions each from the high symmetry square and triangle symmetries: square-to-rectangle (SR), square-to-oblique (SO), triangle-to-centered rectangle (TR) and triangle-to-oblique (TO). In three dimensions we study the corresponding spin model for the cubic to tetragonal transition. The Landau free energies for these transitions result in N+ I states clock models (Z{sub N}) with long range interactions and we derive mean-field self-consistency equations for the clock model Hamiltonians. The microstructures from the mean-field solutions of the models are very similar to those obtained from the original continuum models or Monte Carlo simulations on the spin models (in the SR case), illustrating that these discrete models capture the salient physics. The models, in the presence of disorder, provide the basis for the study of the strain glass phase observed in martensitic alloys.
Model Studies of the Dynamics of Bacterial Flagellar Motors
Bai, F; Lo, C; Berry, R; Xing, J
2009-03-19
The Bacterial Flagellar Motor is a rotary molecular machine that rotates the helical filaments which propel swimming bacteria. Extensive experimental and theoretical studies exist on the structure, assembly, energy input, power generation and switching mechanism of the motor. In our previous paper, we explained the general physics underneath the observed torque-speed curves with a simple two-state Fokker-Planck model. Here we further analyze this model. In this paper we show (1) the model predicts that the two components of the ion motive force can affect the motor dynamics differently, in agreement with the latest experiment by Lo et al.; (2) with explicit consideration of the stator spring, the model also explains the lack of dependence of the zero-load speed on stator number in the proton motor, recently observed by Yuan and Berg; (3) the model reproduces the stepping behavior of the motor even with the existence of the stator springs and predicts the dwelling time distribution. Predicted stepping behavior of motors with two stators is discussed, and we suggest future experimental verification.
Relativistic, model-independent, multichannel 2→2 transition amplitudes in a finite volume
Briceno, Raul A.; Hansen, Maxwell T.
2016-07-13
We derive formalism for determining 2 + J → 2 infinite-volume transition amplitudes from finite-volume matrix elements. Specifically, we present a relativistic, model-independent relation between finite-volume matrix elements of external currents and the physically observable infinite-volume matrix elements involving two-particle asymptotic states. The result presented holds for states composed of two scalar bosons. These can be identical or non-identical and, in the latter case, can be either degenerate or non-degenerate. We further accommodate any number of strongly-coupled two-scalar channels. This formalism will, for example, allow future lattice QCD calculations of themore » $$\\rho$$-meson form factor, in which the unstable nature of the $$\\rho$$ is rigorously accommodated. In conclusion, we also discuss how this work will impact future extractions of nuclear parity and hadronic long-range matrix elements from lattice QCD.« less
Toward a mechanistic modeling of nitrogen limitation on vegetation dynamics
Xu, Chonggang [Los Alamos National Laboratory (LANL); Fisher, Rosie [National Center for Atmospheric Research (NCAR); Wullschleger, Stan D [ORNL; Wilson, Cathy [Los Alamos National Laboratory (LANL); Cai, Michael [Los Alamos National Laboratory (LANL); McDowell, Nathan [Los Alamos National Laboratory (LANL)
2012-01-01
Nitrogen is a dominant regulator of vegetation dynamics, net primary production, and terrestrial carbon cycles; however, most ecosystem models use a rather simplistic relationship between leaf nitrogen content and photosynthetic capacity. Such an approach does not consider how patterns of nitrogen allocation may change with differences in light intensity, growing-season temperature and CO{sub 2} concentration. To account for this known variability in nitrogen-photosynthesis relationships, we develop a mechanistic nitrogen allocation model based on a trade-off of nitrogen allocated between growth and storage, and an optimization of nitrogen allocated among light capture, electron transport, carboxylation, and respiration. The developed model is able to predict the acclimation of photosynthetic capacity to changes in CO{sub 2} concentration, temperature, and radiation when evaluated against published data of V{sub c,max} (maximum carboxylation rate) and J{sub max} (maximum electron transport rate). A sensitivity analysis of the model for herbaceous plants, deciduous and evergreen trees implies that elevated CO{sub 2} concentrations lead to lower allocation of nitrogen to carboxylation but higher allocation to storage. Higher growing-season temperatures cause lower allocation of nitrogen to carboxylation, due to higher nitrogen requirements for light capture pigments and for storage. Lower levels of radiation have a much stronger effect on allocation of nitrogen to carboxylation for herbaceous plants than for trees, resulting from higher nitrogen requirements for light capture for herbaceous plants. As far as we know, this is the first model of complete nitrogen allocation that simultaneously considers nitrogen allocation to light capture, electron transport, carboxylation, respiration and storage, and the responses of each to altered environmental conditions. We expect this model could potentially improve our confidence in simulations of carbon-nitrogen interactions
VISION -- A Dynamic Model of the Nuclear Fuel Cycle
J. J. Jacobson; A. M. Yacout; S. J. Piet; D. E. Shropshire; G. E. Matthern
2006-02-01
The Advanced Fuel Cycle Initiative’s (AFCI) fundamental objective is to provide technology options that – if implemented – would enable long-term growth of nuclear power while improving sustainability and energy security. The AFCI organization structure consists of four areas; Systems Analysis, Fuels, Separations and Transmutations. The Systems Analysis Working Group is tasked with bridging the program technical areas and providing the models, tools, and analyses required to assess the feasibility of design and deploy¬ment options and inform key decision makers. An integral part of the Systems Analysis tool set is the development of a system level model that can be used to examine the implications of the different mixes of reactors, implications of fuel reprocessing, impact of deployment technologies, as well as potential “exit” or “off ramp” approaches to phase out technologies, waste management issues and long-term repository needs. The Verifiable Fuel Cycle Simulation Model (VISION) is a computer-based simulation model that allows performing dynamic simulations of fuel cycles to quantify infrastructure requirements and identify key trade-offs between alternatives. VISION is intended to serve as a broad systems analysis and study tool applicable to work conducted as part of the AFCI (including costs estimates) and Generation IV reactor development studies.
Computational fluid dynamics modeling of proton exchange membrane fuel cells
UM,SUKKEE; WANG,C.Y.; CHEN,KEN S.
2000-02-11
A transient, multi-dimensional model has been developed to simulate proton exchange membrane (PEM) fuel cells. The model accounts simultaneously for electrochemical kinetics, current distribution, hydrodynamics and multi-component transport. A single set of conservation equations valid for flow channels, gas-diffusion electrodes, catalyst layers and the membrane region are developed and numerically solved using a finite-volume-based computational fluid dynamics (CFD) technique. The numerical model is validated against published experimental data with good agreement. Subsequently, the model is applied to explore hydrogen dilution effects in the anode feed. The predicted polarization cubes under hydrogen dilution conditions are found to be in qualitative agreement with recent experiments reported in the literature. The detailed two-dimensional electrochemical and flow/transport simulations further reveal that in the presence of hydrogen dilution in the fuel stream, hydrogen is depleted at the reaction surface resulting in substantial kinetic polarization and hence a lower current density that is limited by hydrogen transport from the fuel stream to the reaction site.
Computational Model of Population Dynamics Based on the Cell Cycle and Local Interactions
Oprisan, Sorinel Adrian; Oprisan, Ana
2005-03-31
Our study bridges cellular (mesoscopic) level interactions and global population (macroscopic) dynamics of carcinoma. The morphological differences and transitions between well and smooth defined benign tumors and tentacular malignat tumors suggest a theoretical analysis of tumor invasion based on the development of mathematical models exhibiting bifurcations of spatial patterns in the density of tumor cells. Our computational model views the most representative and clinically relevant features of oncogenesis as a fight between two distinct sub-systems: the immune system of the host and the neoplastic system. We implemented the neoplastic sub-system using a three-stage cell cycle: active, dormant, and necrosis. The second considered sub-system consists of cytotoxic active (effector) cells -- EC, with a very broad phenotype ranging from NK cells to CTL cells, macrophages, etc. Based on extensive numerical simulations, we correlated the fractal dimensions for carcinoma, which could be obtained from tumor imaging, with the malignat stage. Our computational model was able to also simulate the effects of surgical, chemotherapeutical, and radiotherapeutical treatments.
Fluid dynamic modeling of nano-thermite reactions
Martirosyan, Karen S.; Zyskin, Maxim; Jenkins, Charles M.; Horie, Yasuyuki
2014-03-14
This paper presents a direct numerical method based on gas dynamic equations to predict pressure evolution during the discharge of nanoenergetic materials. The direct numerical method provides for modeling reflections of the shock waves from the reactor walls that generates pressure-time fluctuations. The results of gas pressure prediction are consistent with the experimental evidence and estimates based on the self-similar solution. Artificial viscosity provides sufficient smoothing of shock wave discontinuity for the numerical procedure. The direct numerical method is more computationally demanding and flexible than self-similar solution, in particular it allows study of a shock wave in its early stage of reaction and allows the investigation of “slower” reactions, which may produce weaker shock waves. Moreover, numerical results indicate that peak pressure is not very sensitive to initial density and reaction time, providing that all the material reacts well before the shock wave arrives at the end of the reactor.
User's manual for ADAM (Advanced Dynamic Airfoil Model)
Oler, J.W.; Strickland, J.H.; Im, B.J.
1987-06-01
The computer code for an advanced dynamic airfoil model (ADAM) is described. The code is capable of calculating steady or unsteady flow over two-dimensional airfoils with allowances for boundary layer separation. Specific types of airfoil motions currently installed are steady rectilinear motion, impulsively started rectilinear motion, constant rate pitching, sinusoidal pitch oscillations, sinusoidal lateral plunging, and simulated Darrieus turbine motion. Other types of airfoil motion may be analyzed through simple modifications of a single subroutine. The code has a built-in capability to generate the geometric parameters for a cylinder, the NACA four-digit series of airfoils, and a NASA NLF-0416 laminar airfoil. Other types of airfoils are easily incorporated. The code ADAM is currently in a state of development. It is theoretically consistent and complete. However, further work is needed on the numerical implementation of the method.
Description of waste pretreatment and interfacing systems dynamic simulation model
Garbrick, D.J.; Zimmerman, B.D.
1995-05-01
The Waste Pretreatment and Interfacing Systems Dynamic Simulation Model was created to investigate the required pretreatment facility processing rates for both high level and low level waste so that the vitrification of tank waste can be completed according to the milestones defined in the Tri-Party Agreement (TPA). In order to achieve this objective, the processes upstream and downstream of the pretreatment facilities must also be included. The simulation model starts with retrieval of tank waste and ends with vitrification for both low level and high level wastes. This report describes the results of three simulation cases: one based on suggested average facility processing rates, one with facility rates determined so that approximately 6 new DSTs are required, and one with facility rates determined so that approximately no new DSTs are required. It appears, based on the simulation results, that reasonable facility processing rates can be selected so that no new DSTs are required by the TWRS program. However, this conclusion must be viewed with respect to the modeling assumptions, described in detail in the report. Also included in the report, in an appendix, are results of two sensitivity cases: one with glass plant water recycle steams recycled versus not recycled, and one employing the TPA SST retrieval schedule versus a more uniform SST retrieval schedule. Both recycling and retrieval schedule appear to have a significant impact on overall tank usage.
Meier, Sebastian B. E-mail: wiebke.sarfert@siemens.com; Hartmann, David; Sarfert, Wiebke E-mail: wiebke.sarfert@siemens.com; Winnacker, Albrecht
2014-09-14
Light-emitting electrochemical cells (LECs) have received increasing attention during recent years due to their simple architecture, based on solely air-stabile materials, and ease of manufacture in ambient atmosphere, using solution-based technologies. The LEC's active layer offers semiconducting, luminescent as well as ionic functionality resulting in device physical processes fundamentally different as compared with organic light-emitting diodes. During operation, electrical double layers (EDLs) form at the electrode interfaces as a consequence of ion accumulation and electrochemical doping sets in leading to the in situ development of a light-emitting p-i-n junction. In this paper, we comment on the use of impedance spectroscopy in combination with complex nonlinear squares fitting to derive key information about the latter events in thin-film ionic transition metal complex-based light-emitting electrochemical cells based on the model compound bis-2-phenylpyridine 6-phenyl-2,2´-bipyridine iridium(III) hexafluoridophosphate ([Ir(ppy)₂(pbpy)][PF₆]). At operating voltages below the bandgap potential of the ionic complex used, we obtain the dielectric constant of the active layer, the conductivity of mobile ions, the transference numbers of electrons and ions, and the thickness of the EDLs, whereas the transient thickness of the p-i-n junction is determined at voltages above the bandgap potential. Most importantly, we find that charge transport is dominated by the ions when carrier injection from the electrodes is prohibited, that ion movement is limited by the presence of transverse internal interfaces and that the width of the intrinsic region constitutes almost 60% of the total active layer thickness in steady state at a low operating voltage.
THE TRANSITION REGION RESPONSE TO A CORONAL NANOFLARE: FORWARD MODELING AND OBSERVATIONS IN SDO/AIA
Viall, Nicholeen M.; Klimchuk, James A.
2015-01-20
The corona and transition region (TR) are fundamentally coupled through the processes of thermal conduction and mass exchange. It is not possible to understand one without the other. Yet the temperature-dependent emissions from the two locations behave quite differently in the aftermath of an impulsive heating event such as a coronal nanoflare. Whereas the corona cools sequentially, emitting first at higher temperatures and then at lower temperatures, the TR is multithermal and the emission at all temperatures responds in unison. We have previously applied the automated time lag technique of Viall and Klimchuk to disk observations of an active region (AR) made by the Atmospheric Imaging Assembly (AIA) on the Solar Dynamics Observatory. Lines of sight passing through coronal plasma show clear evidence for post-nanoflare cooling, while lines of sight intersecting the TR footpoints of coronal strands show zero time lag. In this paper, we use the EBTEL hydrodynamics code to demonstrate that this is precisely the expected behavior when the corona is heated by nanoflares. We also apply the time lag technique for the first time to off-limb observations of an AR. Since TR emission is not present above the limb, the occurrence of zero time lags is greatly diminished, supporting the conclusion that zero time lags measured on the disk are due to TR plasma. Lastly, we show that the ''coronal'' channels in AIA can be dominated by bright TR emission. When defined in a physically meaningful way, the TR reaches a temperature of roughly 60% the peak temperature in a flux tube. The TR resulting from impulsive heating can extend to 3MK and higher, well within the range of the ''coronal'' AIA channels.
Doinikov, Alexander A. Bouakaz, Ayache; Sheeran, Paul S.; Dayton, Paul A.
2014-10-15
Purpose: Perfluorocarbon (PFC) microdroplets, called phase-change contrast agents (PCCAs), are a promising tool in ultrasound imaging and therapy. Interest in PCCAs is motivated by the fact that they can be triggered to transition from the liquid state to the gas state by an externally applied acoustic pulse. This property opens up new approaches to applications in ultrasound medicine. Insight into the physics of vaporization of PFC droplets is vital for effective use of PCCAs and for anticipating bioeffects. PCCAs composed of volatile PFCs (with low boiling point) exhibit complex dynamic behavior: after vaporization by a short acoustic pulse, a PFC droplet turns into a vapor bubble which undergoes overexpansion and damped radial oscillation until settling to a final diameter. This behavior has not been well described theoretically so far. The purpose of our study is to develop an improved theoretical model that describes the vaporization dynamics of volatile PFC droplets and to validate this model by comparison with in vitro experimental data. Methods: The derivation of the model is based on applying the mathematical methods of fluid dynamics and thermodynamics to the process of the acoustic vaporization of PFC droplets. The used approach corrects shortcomings of the existing models. The validation of the model is carried out by comparing simulated results with in vitro experimental data acquired by ultrahigh speed video microscopy for octafluoropropane (OFP) and decafluorobutane (DFB) microdroplets of different sizes. Results: The developed theory allows one to simulate the growth of a vapor bubble inside a PFC droplet until the liquid PFC is completely converted into vapor, and the subsequent overexpansion and damped oscillations of the vapor bubble, including the influence of an externally applied acoustic pulse. To evaluate quantitatively the difference between simulated and experimental results, the L2-norm errors were calculated for all cases where the
Hagos, Samson M.; Leung, Lai-Yung R.
2012-11-01
Cloud resolving model simulations and vector analysis are used to develop a quantitative method of assessing regional variations in the relationships between various large-scale environmental variables and the transition to deep convection. Results of the CRM simulations from three tropical regions are used to cluster environmental conditions under which transition to deep convection does and does not take place. Projections of the large-scale environmental variables on the difference between these two clusters are used to quantify the roles of these variables in the transition to deep convection. While the transition to deep convection is most sensitive to moisture and vertical velocity perturbations, the details of the profiles of the anomalies vary from region to region. In comparison, the transition to deep convection is found to be much less sensitive to temperature anomalies over all three regions. The vector formulation presented in this study represents a simple general framework for quantifying various aspects of how the transition to deep convection is sensitive to environmental conditions.
Creating dynamic equivalent PV circuit models with impedance spectroscopy for arc-fault modeling.
Johnson, Jay Dean; Kuszmaul, Scott S.; Strauch, Jason E.; Schoenwald, David Alan
2011-06-01
Article 690.11 in the 2011 National Electrical Code{reg_sign} (NEC{reg_sign}) requires new photovoltaic (PV) systems on or penetrating a building to include a listed arc fault protection device. Currently there is little experimental or empirical research into the behavior of the arcing frequencies through PV components despite the potential for modules and other PV components to filter or attenuate arcing signatures that could render the arc detector ineffective. To model AC arcing signal propagation along PV strings, the well-studied DC diode models were found to inadequately capture the behavior of high frequency arcing signals. Instead dynamic equivalent circuit models of PV modules were required to describe the impedance for alternating currents in modules. The nonlinearities present in PV cells resulting from irradiance, temperature, frequency, and bias voltage variations make modeling these systems challenging. Linearized dynamic equivalent circuits were created for multiple PV module manufacturers and module technologies. The equivalent resistances and capacitances for the modules were determined using impedance spectroscopy with no bias voltage and no irradiance. The equivalent circuit model was employed to evaluate modules having irradiance conditions that could not be measured directly with the instrumentation. Although there was a wide range of circuit component values, the complex impedance model does not predict filtering of arc fault frequencies in PV strings for any irradiance level. Experimental results with no irradiance agree with the model and show nearly no attenuation for 1 Hz to 100 kHz input frequencies.
The challenges of modelling antibody repertoire dynamics in HIV infection
Luo, Shishi; Perelson, Alan S.
2015-07-20
Antibody affinity maturation by somatic hypermutation of B-cell immunoglobulin variable region genes has been studied for decades in various model systems using well-defined antigens. While much is known about the molecular details of the process, our understanding of the selective forces that generate affinity maturation are less well developed, particularly in the case of a co-evolving pathogen such as HIV. Despite this gap in understanding, high-throughput antibody sequence data are increasingly being collected to investigate the evolutionary trajectories of antibody lineages in HIV-infected individuals. Here, we review what is known in controlled experimental systems about the mechanisms underlying antibody selectionmore » and compare this to the observed temporal patterns of antibody evolution in HIV infection. In addition, we describe how our current understanding of antibody selection mechanisms leaves questions about antibody dynamics in HIV infection unanswered. Without a mechanistic understanding of antibody selection in the context of a co-evolving viral population, modelling and analysis of antibody sequences in HIV-infected individuals will be limited in their interpretation and predictive ability.« less
Ultrafast Structural Dynamics in Combustion Relevant Model Systems
Weber, Peter M.
2014-03-31
The research project explored the time resolved structural dynamics of important model reaction system using an array of novel methods that were developed specifically for this purpose. They include time resolved electron diffraction, time resolved relativistic electron diffraction, and time resolved Rydberg fingerprint spectroscopy. Toward the end of the funding period, we also developed time-resolved x-ray diffraction, which uses ultrafast x-ray pulses at LCLS. Those experiments are just now blossoming, as the funding period expired. In the following, the time resolved Rydberg Fingerprint Spectroscopy is discussed in some detail, as it has been a very productive method. The binding energy of an electron in a Rydberg state, that is, the energy difference between the Rydberg level and the ground state of the molecular ion, has been found to be a uniquely powerful tool to characterize the molecular structure. To rationalize the structure sensitivity we invoke a picture from electron diffraction: when it passes the molecular ion core, the Rydberg electron experiences a phase shift compared to an electron in a hydrogen atom. This phase shift requires an adjustment of the binding energy of the electron, which is measurable. As in electron diffraction, the phase shift depends on the molecular, geometrical structure, so that a measurement of the electron binding energy can be interpreted as a measurement of the molecules structure. Building on this insight, we have developed a structurally sensitive spectroscopy: the molecule is first elevated to the Rydberg state, and the binding energy is then measured using photoelectron spectroscopy. The molecules structure is read out as the binding energy spectrum. Since the photoionization can be done with ultrafast laser pulses, the technique is inherently capable of a time resolution in the femtosecond regime. For the purpose of identifying the structures of molecules during chemical reactions, and for the analysis of
Nomura, K.; Vretenar, D.; Niksic, T.; Otsuka, T.; Shimizu, N.
2011-07-15
Microscopic energy density functionals have become a standard tool for nuclear structure calculations, providing an accurate global description of nuclear ground states and collective excitations. For spectroscopic applications, this framework has to be extended to account for collective correlations related to restoration of symmetries broken by the static mean field, and for fluctuations of collective variables. In this paper, we compare two approaches to five-dimensional quadrupole dynamics: the collective Hamiltonian for quadrupole vibrations and rotations and the interacting boson model (IBM). The two models are compared in a study of the evolution of nonaxial shapes in Pt isotopes. Starting from the binding energy surfaces of {sup 192,194,196}Pt, calculated with a microscopic energy density functional, we analyze the resulting low-energy collective spectra obtained from the collective Hamiltonian, and the corresponding IBM Hamiltonian. The calculated excitation spectra and transition probabilities for the ground-state bands and the {gamma}-vibration bands are compared to the corresponding sequences of experimental states.
Wu, H. L.; Tian, W. D.; Ma, Y. G.; Cai, X. Z.; Chen, J. G.; Fang, D. Q.; Guo, W.; Wang, H. W.
2010-04-15
Dynamical dipole gamma-ray emission in heavy-ion collisions is explored in the framework of the quantum molecular dynamics model. The studies are focused on systems of {sup 40}Ca bombarding {sup 48}Ca and its isotopes at different incident energies and impact parameters. Yields of gamma rays are calculated and the centroid energy and dynamical dipole emission width of the gamma spectra are extracted to investigate the properties of gamma emission. In addition, sensitivities of dynamical dipole gamma-ray emission to the isospin and the symmetry energy coefficient of the equation of state are studied. The results show that detailed study of dynamical dipole gamma radiation can provide information on the equation of state and the symmetry energy around the normal nuclear density.
Dynamics Modeling and Loads Analysis of an Offshore Floating Wind Turbine
Jonkman, J. M.
2007-12-01
This report describes the development, verification, and application of a comprehensive simulation tool for modeling coupled dynamic responses of offshore floating wind turbines.
Water Usage for In-Situ Oil Shale Retorting - A Systems Dynamics Model
Office of Scientific and Technical Information (OSTI)
(Technical Report) | SciTech Connect Water Usage for In-Situ Oil Shale Retorting - A Systems Dynamics Model Citation Details In-Document Search Title: Water Usage for In-Situ Oil Shale Retorting - A Systems Dynamics Model A system dynamic model was construction to evaluate the water balance for in-situ oil shale conversion. The model is based on a systems dynamics approach and uses the Powersim Studio 9(tm) software package. Three phases of an insitu retort were consider; a construction
Scott, Erin L.; Mamajek, Eric E.; Pecaut, Mark J.; Quillen, Alice C.; Moolekamp, Fred; Bell, Cameron P. M.
2014-12-10
We investigate the nature of the unusual eclipsing star OGLE LMC-ECL-11893 (OGLE J05172127-6900558) in the Large Magellanic Cloud recently reported by Dong et al. The eclipse period for this star is 468 days, and the eclipses exhibit a minimum of ?1.4 mag, preceded by a plateau of ?0.8 mag. Spectra and optical/IR photometry are consistent with the eclipsed star being a lightly reddened B9III star of inferred age ?150 Myr and mass ?4 M {sub ?}. The disk appears to have an outer radius of ?0.2 AU with predicted temperatures of ?1100-1400 K. We model the eclipses as being due to either a transiting geometrically thin dust disk or gaseous accretion disk around a secondary object; the debris disk produces a better fit. We speculate on the origin of such a dense circumstellar dust disk structure orbiting a relatively old low-mass companion, and on the similarities of this system to the previously discovered EE Cep.
MATHEMATICAL MODELS OF HYSTERESIS (DYNAMIC PROBLEMS IN HYSTERESIS)
Professor Isaak Mayergoyz
2006-08-21
This research has further advanced the current state of the art in the areas of dynamic aspects of hysteresis and nonlinear large scale magnetization dynamics. The results of this research will find important engineering applications in the areas of magnetic data storage technology and the emerging technology of “spintronics”. Our research efforts have been focused on the following tasks: • Study of fast (pulse) precessional switching of magnetization in magnetic materials. • Analysis of critical fields and critical angles for precessional switching of magnetization. • Development of inverse problem approach to the design of magnetic field pulses for precessional switching of magnetization. • Study of magnetization dynamics induced by spin polarized current injection. • Construction of complete stability diagrams for spin polarized current induced magnetization dynamics. • Development of the averaging technique for the analysis of the slow time scale magnetization dynamics. • Study of thermal effects on magnetization dynamics by using the theory of stochastic processes on graphs.
Integrated dynamic landscape analysis and modeling system (IDLAMS) : installation manual.
Li, Z.; Majerus, K. A.; Sundell, R. C.; Sydelko, P. J.; Vogt, M. C.
1999-02-24
The Integrated Dynamic Landscape Analysis and Modeling System (IDLAMS) is a prototype, integrated land management technology developed through a joint effort between Argonne National Laboratory (ANL) and the US Army Corps of Engineers Construction Engineering Research Laboratories (USACERL). Dr. Ronald C. Sundell, Ms. Pamela J. Sydelko, and Ms. Kimberly A. Majerus were the principal investigators (PIs) for this project. Dr. Zhian Li was the primary software developer. Dr. Jeffrey M. Keisler, Mr. Christopher M. Klaus, and Mr. Michael C. Vogt developed the decision analysis component of this project. It was developed with funding support from the Strategic Environmental Research and Development Program (SERDP), a land/environmental stewardship research program with participation from the US Department of Defense (DoD), the US Department of Energy (DOE), and the US Environmental Protection Agency (EPA). IDLAMS predicts land conditions (e.g., vegetation, wildlife habitats, and erosion status) by simulating changes in military land ecosystems for given training intensities and land management practices. It can be used by military land managers to help predict the future ecological condition for a given land use based on land management scenarios of various levels of training intensity. It also can be used as a tool to help land managers compare different land management practices and further determine a set of land management activities and prescriptions that best suit the needs of a specific military installation.
Wang, Chi -Jen; Liu, Da -Jiang; Evans, James W.
2015-04-28
Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique valuemore » but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. As a result, mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.« less
Wang, Chi -Jen; Liu, Da -Jiang; Evans, James W.
2015-04-28
Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique value but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. As a result, mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.
Zamfir, N.V.; McCutchan, E.A.; Casten, R.F.
2004-09-13
We discuss the empirical evolution of structure in the spherical-deformed phase transition region in the context of the behavior of basic structural signatures in the IBA symmetry triangle. The main signatures of a phase/shape transition are a sharp increase in R{sub 4/2} {identical_to} E(4{sub 1}{sup +})/E(2{sub 1}{sup +}) and minima in E(0{sub 2}{sup +}) and E(2{sub {gamma}}{sup +})
Greenwald, E. E.; North, S. W.; Georgievskii, Y.; Klippenstein, S. J.; Chemistry; Texas A&M Univ.; SNL
2007-06-28
A two transition state model is applied to the prediction of the isomeric branching in the addition of hydroxyl radical to isoprene. The outer transition state is treated with phase space theory fitted to long-range transition state theory calculations on an electrostatic potential energy surface. High-level quantum chemical estimates are applied to the treatment of the inner transition state. A one-dimensional master equation based on an analytic reduction from two-dimensions for a particular statistical assumption about the rotational part of the energy transfer kernel is employed in the calculation of the pressure dependence of the addition process. We find that an accurate treatment of the two separate transition state regions, at the energy and angular momentum resolved level, is essential to the prediction of the temperature dependence of the addition rate. The transition from a dominant outer transition state to a dominant inner transition state is shown to occur at about 275 K, with significant effects from both transition states over the 30-500 K temperature range. Modest adjustments in the ab initio predicted inner saddle point energies yield predictions that are in quantitative agreement with the available high-pressure limit experimental observations and qualitative agreement with those in the falloff regime. The theoretically predicted capture rate is reproduced to within 10% by the expression [1.71 x 10-10(T/298)-2.58 exp(-608.6/RT) + 5.47 x 10-11(T/298)-1.78 exp(-97.3/RT); with R = 1.987 and T in K] cm3 molecule-1 s-1 over the 30-500 K range. A 300 K branching ratio of 0.67:0.02:0.02:0.29 was determined for formation of the four possible OH-isoprene adduct isomers 1, 2, 3, and 4, respectively, and was found to be relatively insensitive to temperature. An Arrhenius activation energy of -0.77 kcal/mol was determined for the high-pressure addition rate constants around 300 K.
Garcia, L.; Carreras, B. A.; Llerena, I.; Calvo, I. [Departamento de Fisica, Universidad Carlos III de Madrid, 28911 Leganes, Madrid (Spain); Departament d'Algebra i Geometria, Facultat de Matematiques, Universitat de Barcelona, Barcelona (Spain); Laboratorio Nacional de Fusion, Asociacion EURATOM-CIEMAT, 28040 Madrid (Spain)
2009-10-15
For the resistive pressure-gradient-driven turbulence model, the transition from laminar regime to fully developed turbulence is not simple and goes through several phases. For low values of the plasma parameter {beta}, a single quasicoherent structure forms. As {beta} increases, several of these structures may emerge and in turn take the dominant role. Finally, at high {beta}, fully developed turbulence with a broad spectrum is established. A suitable characterization of this transition can be given in terms of topological properties of the flow. Here, we analyze these properties that provide an understanding of the turbulence-induced transport and give a measure of the breaking of the homogeneity of the turbulence. To this end, an approach is developed that allows discriminating between topological properties of plasma turbulence flows that are relevant to the transport dynamics and the ones that are not. This is done using computational homology tools and leads to a faster convergence of numerical results for a fixed level of resolution than previously presented in Phys. Rev. E 78, 066402 (2008)
Schryver, Jack; Nutaro, James; Shankar, Mallikarjun
2015-10-30
An agent-based simulation model hierarchy emulating disease states and behaviors critical to progression of diabetes type 2 was designed and implemented in the DEVS framework. The models are translations of basic elements of an established system dynamics model of diabetes. In this model hierarchy, which mimics diabetes progression over an aggregated U.S. population, was dis-aggregated and reconstructed bottom-up at the individual (agent) level. Four levels of model complexity were defined in order to systematically evaluate which parameters are needed to mimic outputs of the system dynamics model. Moreover, the four estimated models attempted to replicate stock counts representing disease statesmore » in the system dynamics model, while estimating impacts of an elderliness factor, obesity factor and health-related behavioral parameters. Health-related behavior was modeled as a simple realization of the Theory of Planned Behavior, a joint function of individual attitude and diffusion of social norms that spread over each agent s social network. Although the most complex agent-based simulation model contained 31 adjustable parameters, all models were considerably less complex than the system dynamics model which required numerous time series inputs to make its predictions. In all three elaborations of the baseline model provided significantly improved fits to the output of the system dynamics model. The performances of the baseline agent-based model and its extensions illustrate a promising approach to translate complex system dynamics models into agent-based model alternatives that are both conceptually simpler and capable of capturing main effects of complex local agent-agent interactions.« less
Schryver, Jack; Nutaro, James; Shankar, Mallikarjun
2015-10-30
An agent-based simulation model hierarchy emulating disease states and behaviors critical to progression of diabetes type 2 was designed and implemented in the DEVS framework. The models are translations of basic elements of an established system dynamics model of diabetes. In this model hierarchy, which mimics diabetes progression over an aggregated U.S. population, was dis-aggregated and reconstructed bottom-up at the individual (agent) level. Four levels of model complexity were defined in order to systematically evaluate which parameters are needed to mimic outputs of the system dynamics model. Moreover, the four estimated models attempted to replicate stock counts representing disease states in the system dynamics model, while estimating impacts of an elderliness factor, obesity factor and health-related behavioral parameters. Health-related behavior was modeled as a simple realization of the Theory of Planned Behavior, a joint function of individual attitude and diffusion of social norms that spread over each agent s social network. Although the most complex agent-based simulation model contained 31 adjustable parameters, all models were considerably less complex than the system dynamics model which required numerous time series inputs to make its predictions. In all three elaborations of the baseline model provided significantly improved fits to the output of the system dynamics model. The performances of the baseline agent-based model and its extensions illustrate a promising approach to translate complex system dynamics models into agent-based model alternatives that are both conceptually simpler and capable of capturing main effects of complex local agent-agent interactions.
JACKSON VL
2011-08-31
The primary purpose of the tank mixing and sampling demonstration program is to mitigate the technical risks associated with the ability of the Hanford tank farm delivery and celtification systems to measure and deliver a uniformly mixed high-level waste (HLW) feed to the Waste Treatment and Immobilization Plant (WTP) Uniform feed to the WTP is a requirement of 24590-WTP-ICD-MG-01-019, ICD-19 - Interface Control Document for Waste Feed, although the exact definition of uniform is evolving in this context. Computational Fluid Dynamics (CFD) modeling has been used to assist in evaluating scaleup issues, study operational parameters, and predict mixing performance at full-scale.
Order, chaos and nuclear dynamics: An introduction
Swiatecki, W.J.
1990-08-01
This is an introductory lecture illustrating by simple examples the anticipated effect on collective nuclear dynamics of a transition from order to chaos in the motions of nucleons inside an idealized nucleus. The destruction of order is paralleled by a transition from a rubber-like to a honey-like behaviour of the independent-particle nuclear model. 10 refs., 6 figs.
Dynamic modelling of a double-pendulum gantry crane system incorporating payload
Ismail, R. M. T. Raja; Ahmad, M. A.; Ramli, M. S.; Ishak, R.; Zawawi, M. A.
2011-06-20
The natural sway of crane payloads is detrimental to safe and efficient operation. Under certain conditions, the problem is complicated when the payloads create a double pendulum effect. This paper presents dynamic modelling of a double-pendulum gantry crane system based on closed-form equations of motion. The Lagrangian method is used to derive the dynamic model of the system. A dynamic model of the system incorporating payload is developed and the effects of payload on the response of the system are discussed. Extensive results that validate the theoretical derivation are presented in the time and frequency domains.
A dynamic model for underbalanced drilling with coiled tubing
Rommetveit, R.; Vefring, E.H.; Wang, Z.; Bieseman, T.; Faure, A.M.
1995-11-01
A model for underbalanced drilling with coiled tubing has been developed which takes into account all important factors contributing to the process. This model is a unique tool to plan and execute underbalanced or near balance drilling operations. It is a transient, one-dimensional multi-phase flow model with the following components: Lift gas system model, multiphase hydraulics model, reservoir-wellbore interaction model, drilling model, models for multiphase fluids (lift gas, produced gas, mud, foam, produced gas, oil, water and cuttings). Various alternative geometries for gas injection are modeled as well as all important operations during underbalanced drilling with coiled tubing. The model as well as some simulation results for its use are presented in this paper.
Butlitsky, M. A.; Zelener, B. V.
2014-07-14
A two-component plasma model, which we called a shelf Coulomb model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The shelf Coulomb model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ? parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ? and ? = ?e{sup 2}n{sup 1/3} (where ? = 1/k{sub B}T, n is the particle's density, k{sub B} is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ? and ? parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ?{sub crit}?13(T{sub crit}{sup *}?0.076),?{sub crit}?1.8(v{sub crit}{sup *}?0.17),P{sub crit}{sup *}?0.39, where specific volume v* = 1/?{sup 3} and reduced temperature T{sup *} = ?{sup ?1}.
Strnsk, Pavel; Macek, Michal; Cejnar, Pavel
2014-06-15
Quantum systems with a finite number of freedom degrees f develop robust singularities in the energy spectrum of excited states as the systems size increases to infinity. We analyze the general form of these singularities for low f, particularly f=2, clarifying the relation to classical stationary points of the corresponding potential. Signatures in the smoothed energy dependence of the quantum state density and in the flow of energy levels with an arbitrary control parameter are described along with the relevant thermodynamical consequences. The general analysis is illustrated with specific examples of excited-state singularities accompanying the first-order quantum phase transition. -- Highlights: ESQPTs found in infinite-size limit of systems with low numbers of freedom degrees f. ESQPTs related to non-analytical evolutions of classical phasespace properties. ESQPT signatures analyzed for general f, particularly f=2, extending known case f=1. ESQPT signatures identified in smoothened density and flow of energy spectrum. ESQPTs shown to induce a new type of thermodynamic anomalies.
Modelling vegetation dynamics at global scale due to climate changes: Comparison of two approaches
Belotelov, N.V.; Bogatyrev, B.G.; Lobanov, A.I.
1996-12-31
Climate changes will influence vegetation dynamics. One of the ways of forecasting these changes is the creation of mathematical models describing vegetation dynamics. Computer experiments can then be conducted under climate change scenarios. Two main approaches are used to create such models. The first approach is based on a bioclimatic dynamic approach. The second approach is based on modelling the main eco-physiological processes. The bioclimatic dynamic approach consists of hypotheses about vegetation types or biomes, and their interrelationships with climate. In the eco-physiological approach, a detailed description of the processes, such as production, mortality, plants migration and their competition is presented. A number of computer experiments has been conducted for several climatic scenario for Russia and the whole world. A qualitative comparison of the results with the results of an earlier bioclimatic model has been done.
A Mechanical Fluid-Dynamical Model For Ground Movements At Campi...
Open Energy Information (Open El) [EERE & EIA]
Mechanical Fluid-Dynamical Model For Ground Movements At Campi Flegrei Caldera Jump to: navigation, search OpenEI Reference LibraryAdd to library Journal Article: A Mechanical...
Dynamical Model for Meson Production off Nucleon and Application to Neutrino-Nucleus Reactions
Nakamura, Satoshi X.
2011-11-23
I explain the Sato-Lee (SL) model and its extension to the neutrino-induced pion production off the nucleon. Then I discuss applications of the SL model to incoherent and coherent pion productions in the neutrino-nucleus scattering. I mention a further extension of this approach with a dynamical coupled-channels model developed in Excited Baryon Analysis Center of JLab.
Ansong, Charles; Sadler, Natalie C.; Hill, Eric A.; Lewis, Michael P.; Zink, Erika M.; Smith, Richard D.; Beliaev, Alex S.; Konopka, Allan; Wright, Aaron T.
2014-07-03
Protein redox chemistry constitutes a major void in knowledge pertaining to photoautotrophic system regulation and signaling processes. We have employed a chemical biology approach to analyze redox sensitive proteins in live Synechococcus sp. PCC 7002 cells in both light and dark periods, and to understand how cellular redox balance is disrupted during nutrient perturbation. The present work identified several novel putative redox-sensitive proteins that are involved in the generation of reductant, macromolecule synthesis, and carbon flux through central metabolic pathways, and may be involved in cell signaling and response mechanisms. Furthermore, our research suggests that dynamic redox changes in response to specific nutrient limitations contribute to the regulatory changes driven by a shift from light to dark. Taken together, these results contribute to the high-level understanding of post-translational mechanisms regulating flux distributions and therefore present potential metabolic engineering targets for redirecting carbon towards biofuel precursors.
Wang, Shaobu; Lu, Shuai; Zhou, Ning; Lin, Guang; Elizondo, Marcelo A.; Pai, M. A.
2014-09-04
In interconnected power systems, dynamic model reduction can be applied on generators outside the area of interest to mitigate the computational cost with transient stability studies. This paper presents an approach of deriving the reduced dynamic model of the external area based on dynamic response measurements, which comprises of three steps, dynamic-feature extraction, attribution and reconstruction (DEAR). In the DEAR approach, a feature extraction technique, such as singular value decomposition (SVD), is applied to the measured generator dynamics after a disturbance. Characteristic generators are then identified in the feature attribution step for matching the extracted dynamic features with the highest similarity, forming a suboptimal basis of system dynamics. In the reconstruction step, generator state variables such as rotor angles and voltage magnitudes are approximated with a linear combination of the characteristic generators, resulting in a quasi-nonlinear reduced model of the original external system. Network model is un-changed in the DEAR method. Tests on several IEEE standard systems show that the proposed method gets better reduction ratio and response errors than the traditional coherency aggregation methods.
Chapter 18: Understanding the Developing Cellulosic Biofuels Industry through Dynamic Modeling
Newes, E.; Inman, D.; Bush, B.
2011-01-01
The purpose of this chapter is to discuss a system dynamics model called the Biomass Scenario Model (BSM), which is being developed by the U.S. Department of Energy as a tool to better understand the interaction of complex policies and their potential effects on the burgeoning cellulosic biofuels industry in the United States. The model has also recently been expanded to include advanced conversion technologies and biofuels (i.e., conversion pathways that yield biomass-based gasoline, diesel, jet fuel, and butanol), but we focus on cellulosic ethanol conversion pathways here. The BSM uses a system dynamics modeling approach (Bush et al., 2008) built on the STELLA software platform.
Representation of Dormant and Active Microbial Dynamics for Ecosystem Modeling
Wang, Gangsheng; Mayes, Melanie; Gu, Lianhong; Schadt, Christopher Warren
2014-01-01
Dormancy is an essential strategy for microorganisms to cope with environmental stress. However, global ecosystem models typically ignore microbial dormancy, resulting in notable model uncertainties. To facilitate the consideration of dormancy in these large-scale models, we propose a new microbial physiology component that works for a wide range of substrate availabilities. This new model is based on microbial physiological states and the major parameters are the maximum specific growth and maintenance rates of active microbes and the ratio of dormant to active maintenance rates. A major improvement of our model over extant models is that it can explain the low active microbial fractions commonly observed in undisturbed soils. Our new model shows that the exponentially-increasing respiration from substrate-induced respiration experiments can only be used to determine the maximum specific growth rate and initial active microbial biomass, while the respiration data representing both exponentially-increasing and non-exponentially-increasing phases can robustly determine a range of key parameters including the initial total live biomass, initial active fraction, the maximum specific growth and maintenance rates, and the half-saturation constant. Our new model can be incorporated into existing ecosystem models to account for dormancy in microbially-driven processes and to provide improved estimates of microbial activities.
Applied Dynamic Analysis of the Global Economy (ADAGE) Model...
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model capable of examining many types of economic, energy, environmental, climate change mitigation, and trade policies at the international, national, U.S. regional, and U.S....
Dynamic Models for Wind Turbines and Wind Power Plants
Singh, M.; Santoso, S.
2011-10-01
The primary objective of this report was to develop universal manufacturer-independent wind turbine and wind power plant models that can be shared, used, and improved without any restrictions by project developers, manufacturers, and engineers. Manufacturer-specific models of wind turbines are favored for use in wind power interconnection studies. While they are detailed and accurate, their usages are limited to the terms of the non-disclosure agreement, thus stifling model sharing. The primary objective of the work proposed is to develop universal manufacturer-independent wind power plant models that can be shared, used, and improved without any restrictions by project developers, manufacturers, and engineers. Each of these models includes representations of general turbine aerodynamics, the mechanical drive-train, and the electrical characteristics of the generator and converter, as well as the control systems typically used. To determine how realistic model performance is, the performance of one of the models (doubly-fed induction generator model) has been validated using real-world wind power plant data. This work also documents selected applications of these models.
Computational Fluid Dynamics Modeling of Diesel Engine Combustion...
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Modeling icesheets dynamics: forward and inverse problems. (Conference...
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for Modeling and Scientific Computing MOX Seminar held September 9, 2013 in Milano, Italy. ... Country of Publication: United States Language: English Word Cloud More Like This Full ...
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Dynamic , and Static , Res.ponse of the Government Oil Shale Mine at ' , . , Rifle, Colorado, to the Rulison Event. , . ; . . DISCLAIMER Portions of this document may be illegible in electronic image products. Images are produced from the best available original document. p ( y c - - a 2-1 0 -4- REPORT AT (29-2) 914 USBM 1 0 0 1 UNITED STATES DEPARTMENT O F THE I NTERIOR BUREAU OF MINES e s.09 P. L. R U S S E L L RESEARCH D l RECTOR Februory 2, lB7O DYNAMIC AND STATIC RESPONSE 'OF THE GOVERNMENT
Zhao, Bin; Guo, Hua; Sun, Zhigang
2015-06-28
Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H{sub 2}O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H{sub 2}O → H{sub 2} + OH reaction. The strong enhancement of reactivity by the H{sub 2}O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal.
Dynamic Model Validation of PV Inverters Under Short-Circuit Conditions: Preprint
Muljadi, E.; Singh, M.; Bravo, R.; Gevorgian, V.
2013-03-01
Photovoltaic (PV) modules have dramatically decreased in price in the past few years, spurring the expansion of photovoltaic deployment. Residential and commercial rooftop installations are connected to the distribution network; large-scale installation PV power plants (PVPs) have benefited from tax incentives and the low cost of PV modules. As the level penetration of PV generation increases, the impact on power system reliability will also be greater. Utility power system planners must consider the role of PV generation in power systems more realistically by representing PV generation in dynamic stability analyses. Dynamic models of PV inverters have been developed in the positive sequence representation. NREL has developed a PV inverter dynamic model in PSCAD/EMTDC. This paper validates the dynamic model with an actual hardware bench test conducted by Southern California Edison's Distributed Energy Resources laboratory. All the fault combinations -- symmetrical and unsymmetrical -- were performed in the laboratory. We compare the simulation results with the bench test results.
Dynamics of pentaquarks in constituent quark models: recent developments
Stancu, Fl.
2005-06-14
Some recent developments in the study of light and heavy pentaquarks are reviewed, mainly within constituent quark models. Emphasis is made on results obtained in the flavor-spin model where a nearly ideal octet-antidecuplet mixing is obtained. The charmed antisextet is reviewed in the context of an SU(4) classification.
Liese, Eric; Zitney, Stephen E.
2013-01-01
Research in dynamic process simulation for integrated gasification combined cycles (IGCC) with carbon capture has been ongoing at the National Energy Technology Laboratory (NETL), culminating in a full operator training simulator (OTS) and immersive training simulator (ITS) for use in both operator training and research. A derivative work of the IGCC dynamic simulator has been a modification of the combined cycle section to more closely represent a typical natural gas fired combined cycle (NGCC). This paper describes the NGCC dynamic process model and highlights some of the simulator’s current capabilities through a particular startup and shutdown scenario.
Human Performance Modeling for Dynamic Human Reliability Analysis
Boring, Ronald Laurids; Joe, Jeffrey Clark; Mandelli, Diego
2015-08-01
Part of the U.S. Department of Energy’s (DOE’s) Light Water Reac- tor Sustainability (LWRS) Program, the Risk-Informed Safety Margin Charac- terization (RISMC) Pathway develops approaches to estimating and managing safety margins. RISMC simulations pair deterministic plant physics models with probabilistic risk models. As human interactions are an essential element of plant risk, it is necessary to integrate human actions into the RISMC risk framework. In this paper, we review simulation based and non simulation based human reliability analysis (HRA) methods. This paper summarizes the founda- tional information needed to develop a feasible approach to modeling human in- teractions in RISMC simulations.
Advanced Modeling of Renewable Energy Market Dynamics: May 2006
Evans, M.; Little, R.; Lloyd, K.; Malikov, G.; Passolt, G.; Arent, D.; Swezey, B.; Mosey, G.
2007-08-01
This report documents a year-long academic project, presenting selected techniques for analysis of market growth, penetration, and forecasting applicable to renewable energy technologies. Existing mathematical models were modified to incorporate the effects of fiscal policies and were evaluated using available data. The modifications were made based on research and classification of current mathematical models used for predicting market penetration. An analysis of the results was carried out, based on available data. MATLAB versions of existing and new models were developed for research and policy analysis.
Coupled Dynamic Modeling of Floating Wind Turbine Systems: Preprint
Wayman, E. N.; Sclavounos, P. D.; Butterfield, S.; Jonkman, J.; Musial, W.
2006-03-01
This article presents a collaborative research program that the Massachusetts Institute of Technology (MIT) and the National Renewable Energy Laboratory (NREL) have undertaken to develop innovative and cost-effective floating and mooring systems for offshore wind turbines in water depths of 10-200 m. Methods for the coupled structural, hydrodynamic, and aerodynamic analysis of floating wind turbine systems are presented in the frequency domain. This analysis was conducted by coupling the aerodynamics and structural dynamics code FAST [4] developed at NREL with the wave load and response simulation code WAMIT (Wave Analysis at MIT) [15] developed at MIT. Analysis tools were developed to consider coupled interactions between the wind turbine and the floating system. These include the gyroscopic loads of the wind turbine rotor on the tower and floater, the aerodynamic damping introduced by the wind turbine rotor, the hydrodynamic damping introduced by wave-body interactions, and the hydrodynamic forces caused by wave excitation. Analyses were conducted for two floater concepts coupled with the NREL 5-MW Offshore Baseline wind turbine in water depths of 10-200 m: the MIT/NREL Shallow Drafted Barge (SDB) and the MIT/NREL Tension Leg Platform (TLP). These concepts were chosen to represent two different methods of achieving stability to identify differences in performance and cost of the different stability methods. The static and dynamic analyses of these structures evaluate the systems' responses to wave excitation at a range of frequencies, the systems' natural frequencies, and the standard deviations of the systems' motions in each degree of freedom in various wind and wave environments. This article in various wind and wave environments. This article explores the effects of coupling the wind turbine with the floating platform, the effects of water depth, and the effects of wind speed on the systems' performance. An economic feasibility analysis of the two concepts
Modeling Dynamic Ductility: An Equation of State for Porous Metals...
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with material elastic-plastic response in a 2D hydrocode, and then discuss the modeling of ... Country of Publication: United States Language: English Subject: 36 MATERIALS SCIENCE; 75 ...
Dynamics of holographic vacuum energy in the DGP model
Wu Xing; Zhu Zonghong; Cai Ronggen
2008-02-15
We consider the evolution of the vacuum energy in the Dvali-Gabadadze-Porrati (DGP) model according to the holographic principle under the assumption that the relation linking the IR and UV cutoffs still holds in this scenario. The model is studied when the IR cutoff is chosen to be the Hubble scale H{sup -1}, the particle horizon R{sub ph}, and the future event horizon R{sub eh}, respectively. The two branches of the DGP model are also taken into account. Through numerical analysis, we find that in the cases of H{sup -1} in the (+) branch and R{sub eh} in both branches, the vacuum energy can play the role of dark energy. Moreover, when considering the combination of the vacuum energy and the 5D gravity effect in both branches, the equation of state of the effective dark energy may cross -1, which may lead to the big rip singularity. Besides, we constrain the model with the Type Ia supernovae and baryon oscillation data and find that our model is consistent with current data within 1{sigma}, and that the observations prefer either a pure holographic dark energy or a pure DGP model.
Link, S.O.; Kickert, R.N.; Fayer, M.J.; Gee, G.W.
1993-06-01
This report describes the results of simulation models used to predict soil water storage dynamics at the Field Lysimeter Test Facility (FLTF) weighing lysimeters. The objectives of this research is to develop the capability to predict soil water storage dynamics with plants in support of water infiltration control studies for the Hanford Permanent Isolation Barrier Development Program. It is important to gain confidence in one`s ability to simulate soil water dynamics over long time periods to assess the barrier`s ability to prevent drainage. Two models were compared for their ability to simulate soil water storage dynamics with and without plants in weighing lysimeters, the soil water infiltration and movement (SWIM) and the simulation of production and utilization of rangelands (SPUR-91) models. These models adequately simulated soil water storage dynamics for the weighing lysimeters. The range of root mean square error values for the two models was 7.0 to 19.8. This compares well with the range reported by Fayer et al. (1992) for the bare soil data sets of 8.1 to 22.1. Future research will test the predictive capability of these models for longer term lysimeter data sets and for historical data sets collected in various plant community types.
Jackson, Bret; Nattino, Francesco; Kroes, Geert-Jan
2014-08-07
The dissociative chemisorption of methane on metal surfaces is of great practical and fundamental importance. Not only is it the rate-limiting step in the steam reforming of natural gas, the reaction exhibits interesting mode-selective behavior and a strong dependence on the temperature of the metal. We present a quantum model for this reaction on Ni(100) and Ni(111) surfaces based on the reaction path Hamiltonian. The dissociative sticking probabilities computed using this model agree well with available experimental data with regard to variation with incident energy, substrate temperature, and the vibrational state of the incident molecule. We significantly expand the vibrational basis set relative to earlier studies, which allows reaction probabilities to be calculated for doubly excited initial vibrational states, though it does not lead to appreciable changes in the reaction probabilities for singly excited initial states. Sudden models used to treat the center of mass motion parallel to the surface are compared with results from ab initio molecular dynamics and found to be reasonable. Similar comparisons for molecular rotation suggest that our rotationally adiabatic model is incorrect, and that sudden behavior is closer to reality. Such a model is proposed and tested. A model for predicting mode-selective behavior is tested, with mixed results, though we find it is consistent with experimental studies of normal vs. total (kinetic) energy scaling. Models for energy transfer into lattice vibrations are also examined.
Barbante, Paolo; Frezzotti, Aldo; Gibelli, Livio
2014-12-09
The unsteady evaporation of a thin planar liquid film is studied by molecular dynamics simulations of Lennard-Jones fluid. The obtained results are compared with the predictions of a diffuse interface model in which capillary Korteweg contributions are added to hydrodynamic equations, in order to obtain a unified description of the liquid bulk, liquid-vapor interface and vapor region. Particular care has been taken in constructing a diffuse interface model matching the thermodynamic and transport properties of the Lennard-Jones fluid. The comparison of diffuse interface model and molecular dynamics results shows that, although good agreement is obtained in equilibrium conditions, remarkable deviations of diffuse interface model predictions from the reference molecular dynamics results are observed in the simulation of liquid film evaporation. It is also observed that molecular dynamics results are in good agreement with preliminary results obtained from a composite model which describes the liquid film by a standard hydrodynamic model and the vapor by the Boltzmann equation. The two mathematical model models are connected by kinetic boundary conditions assuming unit evaporation coefficient.
Data Driven Approach for High Resolution Population Distribution and Dynamics Models
Bhaduri, Budhendra L; Bright, Eddie A; Rose, Amy N; Liu, Cheng; Urban, Marie L; Stewart, Robert N
2014-01-01
High resolution population distribution data are vital for successfully addressing critical issues ranging from energy and socio-environmental research to public health to human security. Commonly available population data from Census is constrained both in space and time and does not capture population dynamics as functions of space and time. This imposes a significant limitation on the fidelity of event-based simulation models with sensitive space-time resolution. This paper describes ongoing development of high-resolution population distribution and dynamics models, at Oak Ridge National Laboratory, through spatial data integration and modeling with behavioral or activity-based mobility datasets for representing temporal dynamics of population. The model is resolved at 1 km resolution globally and describes the U.S. population for nighttime and daytime at 90m. Integration of such population data provides the opportunity to develop simulations and applications in critical infrastructure management from local to global scales.
Comparison of transition densities in the DDHMS model of pre-equilibrium emission
Brito, L.; Carlson, B. V.
2014-11-11
The DDHMS (double differential hybrid Monte Carlo simulation) model treats nucleon-induced pre-equilibrium reactions as a series of particle-particle and particle-hole interactions in the space of energy and angle. This work compares spectra obtained within the model using diferent approximations to the density of accessible states. The calculations are performed with the EMPIRE reaction model code, a modular system containing several nuclear reaction models that permits a fairly complete descritpion of the reaction, from elastic scattering and absorption through the pre-equilbrium stage to the final decay by statistical emission.
Dynamic (G2) Model Design Document, 24590-WTP-MDD-PR-01-002, Rev. 12
Deng, Yueying; Kruger, Albert A.
2013-12-16
The Hanford Tank Waste Treatment and Immobilization Plant (WTP) Statement of Work (Department of Energy Contract DE-AC27-01RV14136, Section C) requires the contractor to develop and use process models for flowsheet analyses and pre-operational planning assessments. The Dynamic (G2) Flowsheet is a discrete-time process model that enables the project to evaluate impacts to throughput from eventdriven activities such as pumping, sampling, storage, recycle, separation, and chemical reactions. The model is developed by the Process Engineering (PE) department, and is based on the Flowsheet Bases, Assumptions, and Requirements Document (24590-WTP-RPT-PT-02-005), commonly called the BARD. The terminologies of Dynamic (G2) Flowsheet and Dynamic (G2) Model are interchangeable in this document. The foundation of this model is a dynamic material balance governed by prescribed initial conditions, boundary conditions, and operating logic. The dynamic material balance is achieved by tracking the storage and material flows within the plant as time increments. The initial conditions include a feed vector that represents the waste compositions and delivery sequence of the Tank Farm batches, and volumes and concentrations of solutions in process equipment before startup. The boundary conditions are the physical limits of the flowsheet design, such as piping, volumes, flowrates, operation efficiencies, and physical and chemical environments that impact separations, phase equilibriums, and reaction extents. The operating logic represents the rules and strategies of running the plant.
Modeling microbial dynamics in heterogeneous environments: Growth on soil carbon sources
Resat, Haluk; Bailey, Vanessa L.; McCue, Lee Ann; Konopka, Allan
2012-01-01
We have developed a new hybrid model to study how microbial dynamics are affected by the heterogeneity in the physical structure of the environment. The modeling framework can represent porous media such as soil. The individual based biological model can explicitly simulate microbial diversity, and cell metabolism is regulated via optimal allocation of cellular resources to enzyme synthesis, control of growth rate by protein synthesis capacity, and shifts to dormancy. This model was developed to study how microbial community functioning is influenced by local environmental conditions and by the functional attributes of individual microbes. Different strategies for acquisition of carbon from polymeric cellulose were investigated. Bacteria that express membrane-associated hydrolase had different growth and survival dynamics in soil pores than bacteria that release extracellular hydrolases. The kinetic differences may suggest different functional roles for these two classes of microbes in cellulose utilization. Our model predicted an emergent behavior in which co-existence led to higher cellulose utilization efficiency and reduced stochasticity. Microbial community dynamics were simulated at two spatial scales: micro-pores that resemble 6-20 {micro}m size portions of the soil physical structure and in 111 {micro}m size soil aggregates with a random pore structure. Trends in dynamic properties were very similar at these two scales, implying that micro-scale studies can be useful approximations to aggregate scale studies when local effects on microbial dynamics are studied.
GOLDSCHMIDT, YADIN Y.; LIU, Jin-Tao
2007-08-07
In this paper we use London Langevin molecular dynamics simulations to investigate the vortex matter melting transition in the highly anisotropic high-temperature superconductor material Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+{delta}}#14; in the presence of low concentration of columnar defects (CDs). We reproduce with further details our previous results obtained by using Multilevel Monte Carlo simulations that showed that the melting of the nanocrystalline vortex matter occurs in two stages: a first stage melting into nanoliquid vortex matter and a second stage delocalization transition into a homogeneous liquid. Furthermore, we report on new dynamical measurements in the presence of a current that identifies clearly the irreversibility line and the second stage delocalization transition. In addition to CDs aligned along the c-axis we also simulate the case of tilted CDs which are aligned at an angle with respect to the applied magnetic field. Results for CDs tilted by 45{degree} with respect to c-axis show that the locations of the melting and delocalization transitions are not affected by the tilt when the ratio of flux lines to CDs remains constant. On the other hand we argue that some dynamical properties and in particular the position of the irreversibility line should be affected.
Welsch, Ralph Manthe, Uwe
2014-08-07
The mode-selective chemistry of the title reaction is studied by full-dimensional quantum dynamics simulation on an accurate ab initio potential energy surface for vanishing total angular momentum. Using a rigorous transition state based approach and multi-configurational time-dependent Hartree wave packet propagation, initial state-selected reaction probabilities for many ro-vibrational states of methane are calculated. The theoretical results are compared with experimental trends seen in reactions of methane. An intuitive interpretation of the ro-vibrational control of the chemical reactivity provided by a sudden model based on the quantum transition state concept is discussed.
IMPROVED MODELING OF THE ROSSITER-McLAUGHLIN EFFECT FOR TRANSITING EXOPLANETS
Hirano, Teruyuki; Winn, Joshua N.; Albrecht, Simon; Suto, Yasushi; Taruya, Atsushi; Narita, Norio; Sato, Bun'ei
2011-12-01
We present an improved formula for the anomalous radial velocity of the star during planetary transits due to the Rossiter-McLaughlin (RM) effect. The improvement comes from a more realistic description of the stellar absorption line profiles, taking into account stellar rotation, macroturbulence, thermal broadening, pressure broadening, and instrumental broadening. Although the formula is derived for the case in which radial velocities are measured by cross-correlation, we show through numerical simulations that the formula accurately describes the cases where the radial velocities are measured with the iodine absorption-cell technique. The formula relies on prior knowledge of the parameters describing macroturbulence, instrumental broadening, and other broadening mechanisms, but even 30% errors in those parameters do not significantly change the results in typical circumstances. We show that the new analytic formula agrees with previous ones that had been computed on a case-by-case basis via numerical simulations. Finally, as one application of the new formula, we reassess the impact of the differential rotation on the RM velocity anomaly. We show that differential rotation of a rapidly rotating star may have a significant impact on future RM observations.
Gearbox and Drivetrain Models to Study Dynamic Effects of Modern Wind Turbines: Preprint
Girsang, I. P.; Dhupia, J. S.; Muljadi, E.; Singh, M.; Pao, L. Y.
2013-10-01
Wind turbine drivetrains consist of components that directly convert kinetic energy from the wind to electrical energy. Guaranteeing robust and reliable drivetrain designs is therefore important to minimize turbine downtime. Current drivetrain models often lack the ability to model both the impacts of electrical transients as well as wind turbulence and shear in one package. In this work, thecapability of the FAST wind turbine computer-aided engineering tool, developed by the National Renewable Energy Laboratory, is enhanced through integration of a dynamic model of the drivetrain. The dynamic drivetrain model is built using Simscape in the MATLAB/Simulink environment and incorporates detailed electrical generator models. This model can be used in the future to test advanced controlschemes to extend life of the gearbox.
Wang, Gangsheng; Post, Wilfred M; Mayes, Melanie
2013-01-01
We developed a Microbial-ENzyme-mediated Decomposition (MEND) model, based on the Michaelis-Menten kinetics, that describes the dynamics of physically defined pools of soil organic matter (SOC). These include particulate, mineral-associated, dissolved organic matter (POC, MOC, and DOC, respectively), microbial biomass, and associated exoenzymes. The ranges and/or distributions of parameters were determined by both analytical steady-state and dynamic analyses with SOC data from the literature. We used an improved multi-objective parameter sensitivity analysis (MOPSA) to identify the most important parameters for the full model: maintenance of microbial biomass, turnover and synthesis of enzymes, and carbon use efficiency (CUE). The model predicted an increase of 2 C (baseline temperature =12 C) caused the pools of POC-Cellulose, MOC, and total SOC to increase with dynamic CUE and decrease with constant CUE, as indicated by the 50% confidence intervals. Regardless of dynamic or constant CUE, the pool sizes of POC, MOC, and total SOC varied from 8% to 8% under +2 C. The scenario analysis using a single parameter set indicates that higher temperature with dynamic CUE might result in greater net increases in both POC-Cellulose and MOC pools. Different dynamics of various SOC pools reflected the catalytic functions of specific enzymes targeting specific substrates and the interactions between microbes, enzymes, and SOC. With the feasible parameter values estimated in this study, models incorporating fundamental principles of microbial-enzyme dynamics can lead to simulation results qualitatively different from traditional models with fast/slow/passive pools.
A semi-analytic power balance model for low (L) to high (H) mode transition power threshold
Singh, R., E-mail: rsingh129@yahoo.co.in [WCI Center for Fusion Theory, National Fusion Research Institute, Daejeon 305-333 (Korea, Republic of); Institute for Plasma Research, Bhat Gandhinagar 2382 428 (India); Jhang, Hogun [WCI Center for Fusion Theory, National Fusion Research Institute, Daejeon 305-333 (Korea, Republic of); Kaw, P. K. [Institute for Plasma Research, Bhat Gandhinagar 2382 428 (India); Diamond, P. H. [WCI Center for Fusion Theory, National Fusion Research Institute, Daejeon 305-333 (Korea, Republic of); Center for Momentum Transport and Flow Organization, University of California, San Diego, California 92093 (United States); Center for Astrophysics and Space Sciences, University of California, San Diego, 9500 Gilman Dr., La Jolla, California 92093-0424 (United States); Nordman, H. [Department of Earth and Space Sciences, Chalmers University of Technology, SE-412 96 Gteborg (Sweden); Bourdelle, C. [Euratom-CEA Association, CEA/DSM/DRFC, CEA Cadarache F-13108 Saint-Paul-Lez-Durance (France); Loarte, A. [ITER Organization, Route de Vinon Sur Verdon, A. 13115 Saint Paul Lez Durance (France)
2014-06-15
We present a semi-analytic model for low (L) to high (H) mode transition power threshold (P{sub th}). Two main assumptions are made in our study. First, high poloidal mode number drift resistive ballooning modes (high-m DRBM) are assumed to be the dominant turbulence driver in a narrow edge region near to last closed flux surface. Second, the pre-transition edge profile and turbulent diffusivity at the narrow edge region pertain to turbulent equipartition. An edge power balance relation is derived by calculating the dissipated power flux through both turbulent conduction and convection, and radiation in the edge region. P{sub th} is obtained by imposing the turbulence quench rule due to sheared E??B rotation. Evaluation of P{sub th} shows a good agreement with experimental results in existing machines. Increase of P{sub th} at low density (i.e., the existence of roll-over density in P{sub th} vs. density) is shown to originate from the longer scale length of the density profile than that of the temperature profile.
Multiple dynamical resonances in a discrete neuronal model
Jiang Yu
2005-05-01
The conditions for the occurrence of different multiple resonances in an excitable neuron model are analyzed numerically. It is shown that the excitable system may display both stochastic and coherence resonance, in response to periodic stimuli in the presence of different intensities of additive and parametric noises. It is found that double coherence resonances may take place in the low-amplitude oscillation regimes, and coherence resonance may persists even in the weak oscillatory regimes for control parameters slightly larger than the Hopf bifurcation point, where the system is in the incipient stage of large-amplitude excitation regime.
Parameter Estimation and Model Validation of Nonlinear Dynamical Networks
Abarbanel, Henry; Gill, Philip
2015-03-31
In the performance period of this work under a DOE contract, the co-PIs, Philip Gill and Henry Abarbanel, developed new methods for statistical data assimilation for problems of DOE interest, including geophysical and biological problems. This included numerical optimization algorithms for variational principles, new parallel processing Monte Carlo routines for performing the path integrals of statistical data assimilation. These results have been summarized in the monograph: “Predicting the Future: Completing Models of Observed Complex Systems” by Henry Abarbanel, published by Spring-Verlag in June 2013. Additional results and details have appeared in the peer reviewed literature.
Modeling aspects of the dynamic response of heterogeneous materials
Ionita, Axinte; Clements, Brad; Mas, Eric
2009-01-01
In numerical simulations of engineering applications involving heterogeneous materials capturing the local response coming from a distribution of heterogeneities can lead to a very large model thus making simulations difficult. The use of homogenization techniques can reduce the size of the problem but will miss the local effects. Homogenization can also be difficult if the constituents obey different types of constitutive laws. Additional complications arise if inelastic deformation. In such cases a two-scale approach is prefened and tills work addresses these issues in the context of a two-scale Finite Element Method (FEM). Examples of using two-scale FEM approaches are presented.
Rudolph, K.W. ); Schlager, W. ); Biddle, K.T. )
1989-05-01
Detailed geologic cross sections, augmented by laboratory calibration of lithology and acoustic impedance, have been used to produce synthetic reflection seismic sections of a carbonate foreslope-to-basin transition. Two areas from the Picco di Vallandro region of the Dolomite Alps were modeled: a progradational section and a retrogradational (backstepping) section. The resulting models show how these complex areas of strata interfingering might be displayed on conventional reflection seismic lines. In the area of progradation, rapid stratigraphic thinning below seismic detectibility, coupled with abrupt impedance changes, produces a reflection discontinuity between steeply dipping reflections of the foreslope and gently dipping paralle reflections of the basin section. This apparent downlap surface marks the toe-of-slope for successive clinoforms but dose not correspond to a discrete stratigraphic surface. In the backstepping example, similar stratigraphic thinning and impedance changes create an apparent onlap surface. Wavelet interference causes complications in both examples. These models indicate how stratigraphic complexity can be simplified by the seismic reflection process and suggest that caution should be exercised when using seismic data to construct general models in areas of complex depositional geometries and rapidly changing facies.
Advanced Neutron Source Dynamic Model (ANSDM) code description and user guide
March-Leuba, J.
1995-08-01
A mathematical model is designed that simulates the dynamic behavior of the Advanced Neutron Source (ANS) reactor. Its main objective is to model important characteristics of the ANS systems as they are being designed, updated, and employed; its primary design goal, to aid in the development of safety and control features. During the simulations the model is also found to aid in making design decisions for thermal-hydraulic systems. Model components, empirical correlations, and model parameters are discussed; sample procedures are also given. Modifications are cited, and significant development and application efforts are noted focusing on examination of instrumentation required during and after accidents to ensure adequate monitoring during transient conditions.
Update on Small Modular Reactors Dynamics System Modeling Tool -- Molten Salt Cooled Architecture
Hale, Richard Edward; Cetiner, Sacit M.; Fugate, David L.; Qualls, A L.; Borum, Robert C.; Chaleff, Ethan S.; Rogerson, Doug W.; Batteh, John J.; Tiller, Michael M.
2014-08-01
The Small Modular Reactor (SMR) Dynamic System Modeling Tool project is in the third year of development. The project is designed to support collaborative modeling and study of various advanced SMR (non-light water cooled) concepts, including the use of multiple coupled reactors at a single site. The objective of the project is to provide a common simulation environment and baseline modeling resources to facilitate rapid development of dynamic advanced reactor SMR models, ensure consistency among research products within the Instrumentation, Controls, and Human-Machine Interface (ICHMI) technical area, and leverage cross-cutting capabilities while minimizing duplication of effort. The combined simulation environment and suite of models are identified as the Modular Dynamic SIMulation (MoDSIM) tool. The critical elements of this effort include (1) defining a standardized, common simulation environment that can be applied throughout the program, (2) developing a library of baseline component modules that can be assembled into full plant models using existing geometry and thermal-hydraulic data, (3) defining modeling conventions for interconnecting component models, and (4) establishing user interfaces and support tools to facilitate simulation development (i.e., configuration and parameterization), execution, and results display and capture.
A Dynamic Photovoltaic Model Incorporating Capacitive and Reverse-Bias Characteristics
Kim, KA; Xu, CY; Jin, L; Krein, PT
2013-10-01
Photovoltaics (PVs) are typically modeled only for their forward-biased dc characteristics, as in the commonly used single-diode model. While this approach accurately models the I-V curve under steady forward bias, it lacks dynamic and reverse-bias characteristics. The dynamic characteristics, primarily parallel capacitance and series inductance, affect operation when a PV cell or string interacts with switching converters or experiences sudden transients. Reverse-bias characteristics are often ignored because PV devices are not intended to operate in the reverse-biased region. However, when partial shading occurs on a string of PVs, the shaded cell can become reverse biased and develop into a hot spot that permanently degrades the cell. To fully examine PV behavior under hot spots and various other faults, reverse-bias characteristics must also be modeled. This study develops a comprehensive mathematical PV model based on circuit components that accounts for forward bias, reverse bias, and dynamic characteristics. Using a series of three experimental tests on an unilluminated PV cell, all required model parameters are determined. The model is implemented in MATLAB Simulink and accurately models the measured data.
Smith, Kyle K. G.; Poulsen, Jens Aage Nyman, Gunnar; Rossky, Peter J.
2015-06-28
We develop two classes of quasi-classical dynamics that are shown to conserve the initial quantum ensemble when used in combination with the Feynman-Kleinert approximation of the density operator. These dynamics are used to improve the Feynman-Kleinert implementation of the classical Wigner approximation for the evaluation of quantum time correlation functions known as Feynman-Kleinert linearized path-integral. As shown, both classes of dynamics are able to recover the exact classical and high temperature limits of the quantum time correlation function, while a subset is able to recover the exact harmonic limit. A comparison of the approximate quantum time correlation functions obtained from both classes of dynamics is made with the exact results for the challenging model problems of the quartic and double-well potentials. It is found that these dynamics provide a great improvement over the classical Wigner approximation, in which purely classical dynamics are used. In a special case, our first method becomes identical to centroid molecular dynamics.
Zhu, H.; Chapman, S. C.; Dendy, R. O.; Itoh, K.
2014-06-15
It is shown that rapid substantial changes in heating rate can induce transitions to improved energy confinement regimes in zero-dimensional models for tokamak plasma phenomenology. We examine for the first time the effect of step changes in heating rate in the models of Kim and Diamond [Phys. Rev. Lett. 90, 185006 (2003)] and Malkov and Diamond [Phys. Plasmas 16, 012504 (2009)], which nonlinearly couple the evolving temperature gradient, micro-turbulence, and a mesoscale flow; and in the extension of Zhu et al. [Phys. Plasmas 20, 042302 (2013)], which couples to a second mesoscale flow component. The temperature gradient rises, as does the confinement time defined by analogy with the fusion context, while micro-turbulence is suppressed. This outcome is robust against variation of heating rise time and against introduction of an additional variable into the model. It is also demonstrated that oscillating changes in heating rate can drive the level of micro-turbulence through a period-doubling path to chaos, where the amplitude of the oscillatory component of the heating rate is the control parameter.
Prusa, Joseph
2012-05-08
This project had goals of advancing the performance capabilities of the numerical general circulation model EULAG and using it to produce a fully operational atmospheric global climate model (AGCM) that can employ either static or dynamic grid stretching for targeted phenomena. The resulting AGCM combined EULAG's advanced dynamics core with the physics of the NCAR Community Atmospheric Model (CAM). Effort discussed below shows how we improved model performance and tested both EULAG and the coupled CAM-EULAG in several ways to demonstrate the grid stretching and ability to simulate very well a wide range of scales, that is, multi-scale capability. We leveraged our effort through interaction with an international EULAG community that has collectively developed new features and applications of EULAG, which we exploited for our own work summarized here. Overall, the work contributed to over 40 peer- reviewed publications and over 70 conference/workshop/seminar presentations, many of them invited.
Dynamic Modeling of Adjustable-Speed Pumped Storage Hydropower Plant: Preprint
Muljadi, E.; Singh, M.; Gevorgian, V.; Mohanpurkar, M.; Havsapian, R.; Koritarov, V.
2015-04-06
Hydropower is the largest producer of renewable energy in the U.S. More than 60% of the total renewable generation comes from hydropower. There is also approximately 22 GW of pumped storage hydropower (PSH). Conventional PSH uses a synchronous generator, and thus the rotational speed is constant at synchronous speed. This work details a hydrodynamic model and generator/power converter dynamic model. The optimization of the hydrodynamic model is executed by the hydro-turbine controller, and the electrical output real/reactive power is controlled by the power converter. All essential controllers to perform grid-interface functions and provide ancillary services are included in the model.
Corradini, D.; Rovere, M.; Gallo, P.
2015-09-21
In a previous study [Gallo et al., Nat. Commun. 5, 5806 (2014)], we have shown an important connection between thermodynamic and dynamical properties of water in the supercritical region. In particular, by analyzing the experimental viscosity and the diffusion coefficient obtained in simulations performed using the TIP4P/2005 model, we have found that the line of response function maxima in the one phase region, the Widom line, is connected to a crossover from a liquid-like to a gas-like behavior of the transport coefficients. This is in agreement with recent experiments concerning the dynamics of supercritical simple fluids. We here show how different popular water models (TIP4P/2005, TIP4P, SPC/E, TIP5P, and TIP3P) perform in reproducing thermodynamic and dynamic experimental properties in the supercritical region. In particular, the comparison with experiments shows that all the analyzed models are able to qualitatively predict the dynamical crossover from a liquid-like to a gas-like behavior upon crossing the Widom line. Some of the models perform better in reproducing the pressure-temperature slope of the Widom line of supercritical water once a rigid shift of the phase diagram is applied to bring the critical points to coincide with the experimental ones.
Turbulence patterns and neutrino flavor transitions in high-resolution supernova models
Borriello, Enrico; Mirizzi, Alessandro [II. Institut fr Theoretische Physik, Universitt Hamburg, Luruper Chaussee 149, D-22761 Hamburg (Germany); Chakraborty, Sovan [Max-Planck-Institut fr Physik (Werner-Heisenberg-Institut), Fhringer Ring 6, D-80805 Mnchen (Germany); Janka, Hans-Thomas [Max-Planck-Institut fr Astrophysik, Karl-Schwarzschild-Str. 1, 85748 Garching (Germany); Lisi, Eligio, E-mail: enrico.borriello@desy.de, E-mail: sovan@mppmu.mpg.de, E-mail: thj@mpa-garching.mpg.de, E-mail: eligio.lisi@ba.infn.it, E-mail: alessandro.mirizzi@desy.de [INFNSezione di Bari, Via Orabona 4, 70126 Bari (Italy)
2014-11-01
During the shock-wave propagation in a core-collapse supernova (SN), matter turbulence may affect neutrino flavor conversion probabilities. Such effects have been usually studied by adding parametrized small-scale random fluctuations (with arbitrary amplitude) on top of coarse, spherically symmetric matter density profiles. Recently, however, two-dimensional (2D) SN models have reached a space resolution high enough to directly trace anisotropic density profiles, down to scales smaller than the typical neutrino oscillation length. In this context, we analyze the statistical properties of a large set of SN matter density profiles obtained in a high-resolution 2D simulation, focusing on a post-bounce time (2 s) suited to study shock-wave effects on neutrino propagation on scales as small as O(100) km and possibly below. We clearly find the imprint of a broken (Kolmogorov-Kraichnan) power-law structure, as generically expected in 2D turbulence spectra. We then compute the flavor evolution of SN neutrinos along representative realizations of the turbulent matter density profiles, and observe no or modest damping of the neutrino crossing probabilities on their way through the shock wave. In order to check the effect of possibly unresolved fluctuations at scales below O(100) km, we also apply a randomization procedure anchored to the power spectrum calculated from the simulation, and find consistent results within 1? fluctuations. These results show the importance of anchoring turbulence effects on SN neutrinos to realistic, fine-grained SN models.
Overview of the synergia 3-D multi-particle dynamics modeling framework
Spentzouris, P.; Amundson, J.F.; Dechow, D.R.; /Tech-X, Boulder
2005-05-01
High precision modeling of space-charge effects is essential for designing future accelerators as well as optimizing the performance of existing machines. Synergia is a high-fidelity parallel beam dynamics simulation package with fully three dimensional space-charge capabilities and a higher-order optics implementation. We describe the Synergia framework and model benchmarks we obtained by comparing to semi-analytic results and other codes. We also present Synergia simulations of the Fermilab Booster accelerator and comparisons with experiment.
Dynamical Coupled-Channel Model of Meson Production Reactions in the Nucleon Resonance Region
T.-S. H. Lee; A. Matsuyama; T. Sato
2006-11-15
A dynamical coupled-channel model is presented for investigating the nucleon resonances (N*) in the meson production reactions induced by pions and photons. Our objective is to extract the N* parameters and to investigate the meson production reaction mechanisms for mapping out the quark-gluon substructure of N* from the data. The model is based on an energy-independent Hamiltonian which is derived from a set of Lagrangians by using a unitary transformation method.
Modeling Technology Innovation and Diffusion in Transition Economies: The Case of China
Karen Fisher-Vanden
2005-10-20
Our research program has involved data collection and analysis, modeling building, and the presentation of results. The data collection and analysis work was done in collaboration with our colleagues at the National Bureau of Statistics (NBS) in China. Each summer, we hosted on average four researchers from NBS for 3 months to work with us on the data analysis component of the research. Each summer our NBS colleagues would bring an updated data set of firm-level economic, R&D, and energy data that allowed us to explore the impacts of technological change on firm-level energy consumption. This grant also funded a number of graduate and undergraduate students to work on different elements of the analysis.
Experimental estimation of dynamic plastic bending moments by plastic hinge models
Sogo, T.; Ujihashi, S.; Matsumoto, H.; Adachi, T.
1995-12-31
In the present paper, the experimental estimation of dynamic plastic bending moments for metallic materials is investigated. The three-point bending, test under impact and static loads is applied to aluminum alloy (JIS A6063S) and mild steel (JIS SS400). It is confirmed that tile dynamic bending deformations in three-point bending test can be modeled as a plastic hinge, tile experimental results show that the consumed energies of the specimens are proportional to the bending angles. The ratio of the consumed energy to the bending angle is approximately equal to the plastic bending moment. In the case of aluminum alloy, the dynamic plastic bending moments for the different average bending angular velocities coincide with the static plastic bending moments. On the other hand, in the case of mild steel, the dynamic plastic bending moments are proportional to the average bending angular velocities. As a result, we confirm that the present method based on the plastic hinge model and the consumed energy is efficient for determining tile dynamic plastic bending moment.
Technical Review of the CENWP Computational Fluid Dynamics Model of the John Day Dam Forebay
Rakowski, Cynthia L.; Serkowski, John A.; Richmond, Marshall C.
2010-12-01
The US Army Corps of Engineers Portland District (CENWP) has developed a computational fluid dynamics (CFD) model of the John Day forebay on the Columbia River to aid in the development and design of alternatives to improve juvenile salmon passage at the John Day Project. At the request of CENWP, Pacific Northwest National Laboratory (PNNL) Hydrology Group has conducted a technical review of CENWP's CFD model run in CFD solver software, STAR-CD. PNNL has extensive experience developing and applying 3D CFD models run in STAR-CD for Columbia River hydroelectric projects. The John Day forebay model developed by CENWP is adequately configured and validated. The model is ready for use simulating forebay hydraulics for structural and operational alternatives. The approach and method are sound, however CENWP has identified some improvements that need to be made for future models and for modifications to this existing model.
Herron, Jeffrey A.; Scaranto, Jessica; Ferrin, Peter A.; Li, Sha; Mavrikakis, Manos
2014-12-05
We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and (100) facets of eight fcc metals (Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh) and (0001) facets of four hcp (Co, Os, Ru, and Re) metals. The calculated binding energies of key formic acid decomposition intermediates including formate (HCOO), carboxyl (COOH), carbon monoxide (CO), water (H2O), carbon dioxide (CO2), hydroxyl (OH), carbon (C), oxygen (O), and hydrogen (H; H2) are presented. Using these energetics, we develop thermochemical potential energy diagrams for both the carboxyl-mediated and the formate-mediated dehydrogenation mechanisms on each surface. We evaluate the relative stability of COOH, HCOO, and other isomeric intermediates (i.e., CO + OH, CO2 + H, CO + O + H) on these surfaces. These results provide insights into formic acid decomposition selectivity (dehydrogenation versus dehydration), and in conjunction with calculated vibrational frequency modes, the results can assist with the experimental search for the elusive carboxyl (COOH) surface intermediate. Results are compared against experimental reports in the literature.
Sankar, I. V. Chatterjee, Ashok
2014-04-24
The two-dimensional extended Holstein-Hubbard model (EHH) has been considered at strong correlation regime in the non-half-filled band case to understand the self-trapping transition of electrons in strongly correlated electron system. We have used the method of optimized canonical transformations to transform an EHH model into an effective extended Hubbard (EEH) model. In the strong on-site correlation limit an EH model can be transformed into a t-J model which is finally solved using Hartree-Fock approximation (HFA). We found that, for non-half-filled band case, the transition is abrupt in the adiabatic region whereas it is continuous in the anti-adiabatic region.
Environmental patterns from free trade: Implications from dynamic NAFTA models of Mexico
Gale, L.R.
1994-12-31
Studies of the economic impact on Mexico from joining the North American Free Trade Agreement (NAFTA) point to significant dynamic gains from trade. Few studies, however, have effectively related these changes in economic variables to changes in environmental variables. Using sector-share relationships and projections of income growth from dynamic computable general equilibrium models of Mexico, several possible time paths for carbon dioxide emissions are derived. Various scenarios of trade and investment liberalization and increased fuel efficiency under NAFTA result in simulated pollution paths of carbon dioxide that show a reduction in not only the amount of emissions but also in rate of growth of emissions.
On the characteristics of aerosol indirect effect based on dynamic regimes in global climate models
Zhang, S.; Wang, M.; Ghan, S. J.; Ding, A.; Wang, H.; Zhang, K.; Neubauer, D.; Lohmann, U.; Ferrachat, S.; Takeamura, T.; et al
2015-09-02
Aerosol-cloud interactions continue to constitute a major source of uncertainty for the estimate of climate radiative forcing. The variation of aerosol indirect effects (AIE) in climate models is investigated across different dynamical regimes, determined by monthly mean 500 hPa vertical pressure velocity (?500), lower-tropospheric stability (LTS) and large-scale surface precipitation rate derived from several global climate models (GCMs), with a focus on liquid water path (LWP) response to cloud condensation nuclei (CCN) concentrations. The LWP sensitivity to aerosol perturbation within dynamic regimes is found to exhibit a large spread among these GCMs. It is in regimes of strong large-scale ascendmore(?500 ?1) and low clouds (stratocumulus and trade wind cumulus) where the models differ most. Shortwave aerosol indirect forcing is also found to differ significantly among different regimes. Shortwave aerosol indirect forcing in ascending regimes is as large as that in stratocumulus regimes, which indicates that regimes with strong large-scale ascend are as important as stratocumulus regimes in studying AIE. It is further shown that shortwave aerosol indirect forcing over regions with high monthly large-scale surface precipitation rate (> 0.1 mm d?1) contributes the most to the total aerosol indirect forcing (from 64 to nearly 100 %). Results show that the uncertainty in AIE is even larger within specific dynamical regimes than that globally, pointing to the need to reduce the uncertainty in AIE in different dynamical regimes.less
Using a dynamic point-source percolation model to simulate bubble growth.
Zimmerman, Jonathan A.; Zeigler, David A.; Cowgill, Donald F.
2004-05-01
Accurate modeling of nucleation, growth and clustering of helium bubbles within metal tritide alloys is of high scientific and technological importance. Of interest is the ability to predict both the distribution of these bubbles and the manner in which these bubbles interact at a critical concentration of helium-to-metal atoms to produce an accelerated release of helium gas. One technique that has been used in the past to model these materials, and again revisited in this research, is percolation theory. Previous efforts have used classical percolation theory to qualitatively and quantitatively model the behavior of interstitial helium atoms in a metal tritide lattice; however, higher fidelity models are needed to predict the distribution of helium bubbles and include features that capture the underlying physical mechanisms present in these materials. In this work, we enhance classical percolation theory by developing the dynamic point-source percolation model. This model alters the traditionally binary character of site occupation probabilities by enabling them to vary depending on proximity to existing occupied sites, i.e. nucleated bubbles. This revised model produces characteristics for one and two dimensional systems that are extremely comparable with measurements from three dimensional physical samples. Future directions for continued development of the dynamic model are also outlined.
Depinning transition of a domain wall in ferromagnetic films
Xi, Bin; Luo, Meng -Bo; Vinokur, Valerii M.; Hu, Xiao
2015-09-14
We report first principle numerical study of domain wall (DW) depinning in two-dimensional magnetic film, which is modeled by 2D random-field Ising system with the dipole-dipole interaction. We observe non-conventional activation-type motion of DW and reveal the fractal structure of DW near the depinning transition. We determine scaling functions describing critical dynamics near the transition and obtain universal exponents establishing connection between thermal softening of pinning potential and critical dynamics. In addition, we observe that tuning the strength of the dipole-dipole interaction switches DW dynamics between two different universality classes, corresponding to two distinct dynamic regimes characterized by non-Arrhenius andmore » conventional Arrhenius-type DW motions.« less
Depinning transition of a domain wall in ferromagnetic films
Xi, Bin; Luo, Meng -Bo; Vinokur, Valerii M.; Hu, Xiao
2015-09-14
We report first principle numerical study of domain wall (DW) depinning in two-dimensional magnetic film, which is modeled by 2D random-field Ising system with the dipole-dipole interaction. We observe non-conventional activation-type motion of DW and reveal the fractal structure of DW near the depinning transition. We determine scaling functions describing critical dynamics near the transition and obtain universal exponents establishing connection between thermal softening of pinning potential and critical dynamics. In addition, we observe that tuning the strength of the dipole-dipole interaction switches DW dynamics between two different universality classes, corresponding to two distinct dynamic regimes characterized by non-Arrhenius and conventional Arrhenius-type DW motions.
Li, Ben; He, Feng; Ouyang, Jiting; Duan, Xiaoxi
2015-12-15
Simulation work is very important for understanding the formation of self-organized discharge patterns. Previous works have witnessed different models derived from other systems for simulation of discharge pattern, but most of these models are complicated and time-consuming. In this paper, we introduce a convenient phenomenological dynamic model based on the basic dynamic process of glow discharge and the voltage transfer curve (VTC) to study the dielectric barrier glow discharge (DBGD) pattern. VTC is an important characteristic of DBGD, which plots the change of wall voltage after a discharge as a function of the initial total gap voltage. In the modeling, the combined effect of the discharge conditions is included in VTC, and the activation-inhibition effect is expressed by a spatial interaction term. Besides, the model reduces the dimensionality of the system by just considering the integration effect of current flow. All these greatly facilitate the construction of this model. Numerical simulations turn out to be in good accordance with our previous fluid modeling and experimental result.
Modeling dynamic stall on wind turbine blades under rotationally augmented flow fields
Guntur, S.; Schreck, S.; Sorensen, N. N.; Bergami, L.
2015-04-22
It is well known that airfoils under unsteady flow conditions with a periodically varying angle of attack exhibit aerodynamic characteristics different from those under steady flow conditions, a phenomenon commonly known as dynamic stall. It is also well known that the steady aerodynamic characteristics of airfoils in the inboard region of a rotating blade differ from those under steady two-dimensional (2D) flow conditions, a phenomenon commonly known as rotational augmentation. This paper presents an investigation of these two phenomena together in the inboard parts of wind turbine blades. This analysis is carried out using data from three sources: (1) the National Renewable Energy Laboratory’s Unsteady Aerodynamics Experiment Phase VI experimental data, including constant as well as continuously pitching blade conditions during axial operation, (2) data from unsteady Delayed Detached Eddy Simulations (DDES) carried out using the Technical University of Denmark’s in-house flow solver Ellipsys3D, and (3) data from a simplified model based on the blade element momentum method with a dynamic stall subroutine that uses rotationally augmented steady-state polars obtained from steady Phase VI experimental sequences, instead of the traditional 2D nonrotating data. The aim of this work is twofold. First, the blade loads estimated by the DDES simulations are compared to three select cases of the N sequence experimental data, which serves as a validation of the DDES method. Results show reasonable agreement between the two data in two out of three cases studied. Second, the dynamic time series of the lift and the moment polars obtained from the experiments are compared to those from the dynamic stall subroutine that uses the rotationally augmented steady polars. This allowed the differences between the stall phenomenon on the inboard parts of harmonically pitching blades on a rotating wind turbine and the classic dynamic stall representation in 2D flow to be
Elizondo, Marcelo A.; Tuffner, Francis K.; Schneider, Kevin P.
2016-01-01
Unlike transmission systems, distribution feeders in North America operate under unbalanced conditions at all times, and generally have a single strong voltage source. When a distribution feeder is connected to a strong substation source, the system is dynamically very stable, even for large transients. However if a distribution feeder, or part of the feeder, is separated from the substation and begins to operate as an islanded microgrid, transient dynamics become more of an issue. To assess the impact of transient dynamics at the distribution level, it is not appropriate to use traditional transmission solvers, which generally assume transposed lines and balanced loads. Full electromagnetic solvers capture a high level of detail, but it is difficult to model large systems because of the required detail. This paper proposes an electromechanical transient model of synchronous machine for distribution-level modeling and microgrids. This approach includes not only the machine model, but also its interface with an unbalanced network solver, and a powerflow method to solve unbalanced conditions without a strong reference bus. The presented method is validated against a full electromagnetic transient simulation.
Ren, X. D. Liu, R.; Zheng, L. M.; Ren, Y. P.; Hu, Z. Z.; He, H.
2015-10-05
To have a clear insight into nanocrystal growth from graphite to diamond upon high energy pulsed laser irradiation of graphite suspension, synthesis of ultrafine nanocrystalline diamonds with laser energy set up from 0.3 J to 12 J, repetition rate of 10 Hz has been studied. The method allows synthesizing ultrafine nanocrystalline particles continuously at the ambient temperature and normal pressure. The particle size is shown independent of laser energy, which is ultrafine and ranges in 2–6 nm. The theoretical grown size of nano-diamonds is found in well agreement with the experiment results. Four kinds of production were found: nano-diamond, spherical carbon nano-particles, flocculent amorphous carbon, and graphene nano-ribbon rolls. A solid-vapor-plasma-liquid coexistence model describing phase transition from graphite to diamond induced by nanosecond laser processing was proposed. Graphene nano-ribbon rolls might be the intermediate phase in the conversion from graphite to diamond.
A moist aquaplanet variant of the HeldSuarez test for atmospheric model dynamical cores
Thatcher, D. R.; Jablonowski, C.
2015-09-29
A moist idealized test case (MITC) for atmospheric model dynamical cores is presented. The MITC is based on the HeldSuarez (HS) test that was developed for dry simulations on a flat Earth and replaces the full physical parameterization package with a Newtonian temperature relaxation and Rayleigh damping of the low-level winds. This new variant of the HS test includes moisture and thereby sheds light on the non-linear dynamics-physics moisture feedbacks without the complexity of full physics parameterization packages. In particular, it adds simplified moist processes to the HS forcing to model large-scale condensation, boundary layer mixing, and the exchange ofmorelatent and sensible heat between the atmospheric surface and an ocean-covered planet. Using a variety of dynamical cores of NCAR's Community Atmosphere Model (CAM), this paper demonstrates that the inclusion of the moist idealized physics package leads to climatic states that closely resemble aquaplanet simulations with complex physical parameterizations. This establishes that the MITC approach generates reasonable atmospheric circulations and can be used for a broad range of scientific investigations. This paper provides examples of two application areas. First, the test case reveals the characteristics of the physics-dynamics coupling technique and reproduces coupling issues seen in full-physics simulations. In particular, it is shown that sudden adjustments of the prognostic fields due to moist physics tendencies can trigger undesirable large-scale gravity waves, which can be remedied by a more gradual application of the physical forcing. Second, the moist idealized test case can be used to intercompare dynamical cores. These examples demonstrate the versatility of the MITC approach and suggestions are made for further application areas. The new moist variant of the HS test can be considered a test case of intermediate complexity.less
Joubert-Doriol, Loc; Ryabinkin, Ilya G.; Izmaylov, Artur F.; Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6
2013-12-21
In molecular systems containing conical intersections (CIs), a nontrivial geometric phase (GP) appears in the nuclear and electronic wave functions in the adiabatic representation. We study GP effects in nuclear dynamics of an N-dimensional linear vibronic coupling (LVC) model. The main impact of GP on low-energy nuclear dynamics is reduction of population transfer between the local minima of the LVC lower energy surface. For the LVC model, we proposed an isometric coordinate transformation that confines non-adiabatic effects within a two-dimensional subsystem interacting with an N ? 2 dimensional environment. Since environmental modes do not couple electronic states, all GP effects originate from nuclear dynamics within the subsystem. We explored when the GP affects nuclear dynamics of the isolated subsystem, and how the subsystem-environment interaction can interfere with GP effects. Comparing quantum dynamics with and without GP allowed us to devise simple rules to determine significance of the GP for nuclear dynamics in this model.
On the existence of vapor-liquid phase transition in dusty plasmas
Kundu, M.; Sen, A.; Ganesh, R. [Institute for Plasma Research, Bhat, Gandhinagar 382 428, Gujarat (India); Avinash, K. [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India)
2014-10-15
The phenomenon of phase transition in a dusty-plasma system (DPS) has attracted some attention in the past. Earlier Farouki and Hamaguchi [J. Chem. Phys. 101, 9876 (1994)] have demonstrated the existence of a liquid to solid transition in DPS where the dust particles interact through a Yukawa potential. However, the question of the existence of a vapor-liquid (VL) transition in such a system remains unanswered and relatively unexplored so far. We have investigated this problem by performing extensive molecular dynamics simulations which show that the VL transition does not have a critical curve in the pressure versus volume diagram for a large range of the Yukawa screening parameter ? and the Coulomb coupling parameter ?. Thus, the VL phase transition is found to be super-critical, meaning that this transition is continuous in the dusty plasma model given by Farouki and Hamaguchi. We provide an approximate analytic explanation of this finding by means of a simple model calculation.
Kim, Sun-Ah; Lee, Eun Kyung; Kuh, Hyo-Jeong
2015-07-15
Epithelial–mesenchymal transition (EMT) acts as a facilitator of metastatic dissemination in the invasive margin of malignant tumors where active tumor–stromal crosstalks take place. Co-cultures of cancer cells with cancer-associated fibroblasts (CAFs) are often used as in vitro models of EMT. We established a tumor–fibroblast proximity co-culture using HT-29 tumor spheroids (TSs) with CCD-18co fibroblasts. When co-cultured with TSs, CCD-18co appeared activated, and proliferative activity as well as cell migration increased. Expression of fibronectin increased whereas laminin and type I collagen decreased in TSs co-cultured with fibroblasts compared to TSs alone, closely resembling the margin of in vivo xenograft tissue. Active TGFβ1 in culture media significantly increased in TS co-cultures but not in 2D co-cultures of cancer cells–fibroblasts, indicating that 3D context-associated factors from TSs may be crucial to crosstalks between cancer cells and fibroblasts. We also observed in TSs co-cultured with fibroblasts increased expression of α-SMA, EGFR and CTGF; reduced expression of membranous β-catenin and E-cadherin, together suggesting an EMT-like changes similar to a marginal region of xenograft tissue in vivo. Overall, our in vitro TS–fibroblast proximity co-culture mimics the EMT-state of the invasive margin of in vivo tumors in early metastasis. - Highlights: • An adjacent co-culture of tumor spheroids and fibroblasts is presented as EMT model. • Activation of fibroblasts and increased cell migration were shown in co-culture. • Expression of EMT-related factors in co-culture was similar to that in tumor tissue. • Crosstalk between spheroids and fibroblasts was demonstrated by secretome analysis.
A dynamical model for condition monitoring and fault diagnostics of spur gears
Paya, B.; Esat, I.; Badi, M.N.M.
1996-12-31
The symptoms of condition monitoring and fault diagnostics of machinery based on the dynamic modelling of spur gears are discussed in this paper. The mathematical model presented in the earlier work, assumes two degree of freedom for each gear and the rotor, and also incorporates a varying gear tooth stiffness. This system is assumed to be in good condition (i.e. no fault present). The results obtained from this analytical model are compared with the ones obtained from an experimental model gearbox. This experimental gearbox consists of two meshing spur gears driven by an electric motor. The comparison of the results are encouraging as fundamental (dominant) frequencies of the analytical results correlates very closely to the experimental ones. It is shown that certain vibration frequency of a real gearbox such as the tooth meshing frequencies can be achieved from its mathematical model.
Control method and system for hydraulic machines employing a dynamic joint motion model
Danko, George
2011-11-22
A control method and system for controlling a hydraulically actuated mechanical arm to perform a task, the mechanical arm optionally being a hydraulically actuated excavator arm. The method can include determining a dynamic model of the motion of the hydraulic arm for each hydraulic arm link by relating the input signal vector for each respective link to the output signal vector for the same link. Also the method can include determining an error signal for each link as the weighted sum of the differences between a measured position and a reference position and between the time derivatives of the measured position and the time derivatives of the reference position for each respective link. The weights used in the determination of the error signal can be determined from the constant coefficients of the dynamic model. The error signal can be applied in a closed negative feedback control loop to diminish or eliminate the error signal for each respective link.
LDRD final report : mesoscale modeling of dynamic loading of heterogeneous materials.
Robbins, Joshua; Dingreville, Remi Philippe Michel; Voth, Thomas Eugene; Furnish, Michael David
2013-12-01
Material response to dynamic loading is often dominated by microstructure (grain structure, porosity, inclusions, defects). An example critically important to Sandia's mission is dynamic strength of polycrystalline metals where heterogeneities lead to localization of deformation and loss of shear strength. Microstructural effects are of broad importance to the scientific community and several institutions within DoD and DOE; however, current models rely on inaccurate assumptions about mechanisms at the sub-continuum or mesoscale. Consequently, there is a critical need for accurate and robust methods for modeling heterogeneous material response at this lower length scale. This report summarizes work performed as part of an LDRD effort (FY11 to FY13; project number 151364) to meet these needs.
Bossard, J.A.; Peck, R.E.; Schmidt, D.K.
1993-03-01
The development of an advanced dynamic model for aeroelastic hypersonic vehicles powered by air breathing engines requires an adequate engine model. This report provides a discussion of some of the more important features of supersonic combustion and their relevance to the analysis and design of supersonic ramjet engines. Of particular interest are those aspects of combustion that impact the control of the process. Furthermore, the report summarizes efforts to enhance the aeropropulsive/aeroelastic dynamic model developed at the Aerospace Research Center of Arizona State University by focusing on combustion and improved modeling of this flow. The expanded supersonic combustor model described here has the capability to model the effects of friction, area change, and mass addition, in addition to the heat addition process. A comparison is made of the results from four cases: (1) heat addition only; (2) heat addition plus friction; (3) heat addition, friction, and area reduction, and (4) heat addition, friction, area reduction, and mass addition. The relative impact of these effects on the Mach number, static temperature, and static pressure distributions within the combustor are then shown. Finally, the effects of frozen versus equilibrium flow conditions within the exhaust plume is discussed.
A Nonlocal Peridynamic Plasticity Model for the Dynamic Flow and Fracture of Concrete.
Vogler, Tracy; Lammi, Christopher James
2014-10-01
A nonlocal, ordinary peridynamic constitutive model is formulated to numerically simulate the pressure-dependent flow and fracture of heterogeneous, quasi-brittle ma- terials, such as concrete. Classical mechanics and traditional computational modeling methods do not accurately model the distributed fracture observed within this family of materials. The peridynamic horizon, or range of influence, provides a characteristic length to the continuum and limits localization of fracture. Scaling laws are derived to relate the parameters of peridynamic constitutive model to the parameters of the classical Drucker-Prager plasticity model. Thermodynamic analysis of associated and non-associated plastic flow is performed. An implicit integration algorithm is formu- lated to calculate the accumulated plastic bond extension and force state. The gov- erning equations are linearized and the simulation of the quasi-static compression of a cylinder is compared to the classical theory. A dissipation-based peridynamic bond failure criteria is implemented to model fracture and the splitting of a concrete cylinder is numerically simulated. Finally, calculation of the impact and spallation of a con- crete structure is performed to assess the suitability of the material and failure models for simulating concrete during dynamic loadings. The peridynamic model is found to accurately simulate the inelastic deformation and fracture behavior of concrete during compression, splitting, and dynamically induced spall. The work expands the types of materials that can be modeled using peridynamics. A multi-scale methodology for simulating concrete to be used in conjunction with the plasticity model is presented. The work was funded by LDRD 158806.
Ab Initio Modeling of the Dynamical Stability of HED Plasmas: From Fusion
U.S. Department of Energy (DOE) all webpages (Extended Search)
to Astrophysics | Argonne Leadership Computing Facility Ab Initio Modeling of the Dynamical Stability of HED Plasmas: From Fusion to Astrophysics PI Name: Frederico Fiuza PI Email: fiuza@slac.stanford.edu Institution: SLAC National Accelerator Laboratory Allocation Program: ALCC Allocation Hours at ALCF: 60 Million Year: 2016 Research Domain: Physics Fusion energy is regarded as a possible long--term energy solution for humanity, capable of providing the energy resources to drive economic
Dynamic and impact contact mechanics of geologic materials: Grain-scale experiments and modeling
Cole, David M.; Hopkins, Mark A.; Ketcham, Stephen A.
2013-06-18
High fidelity treatments of the generation and propagation of seismic waves in naturally occurring granular materials is becoming more practical given recent advancements in our ability to model complex particle shapes and their mechanical interaction. Of particular interest are the grain-scale processes that are activated by impact events and the characteristics of force transmission through grain contacts. To address this issue, we have developed a physics based approach that involves laboratory experiments to quantify the dynamic contact and impact behavior of granular materials and incorporation of the observed behavior indiscrete element models. The dynamic experiments do not involve particle damage and emphasis is placed on measured values of contact stiffness and frictional loss. The normal stiffness observed in dynamic contact experiments at low frequencies (e.g., 10 Hz) are shown to be in good agreement with quasistatic experiments on quartz sand. The results of impact experiments - which involve moderate to extensive levels of particle damage - are presented for several types of naturally occurring granular materials (several quartz sands, magnesite and calcium carbonate ooids). Implementation of the experimental findings in discrete element models is discussed and the results of impact simulations involving up to 5 Multiplication-Sign 105 grains are presented.
Development of a plant-wide dynamic model of an integrated gasification combined cycle (IGCC) plant
Bhattacharyya, D.; Turton, R.; Zitney, S.
2009-01-01
In this presentation, development of a plant-wide dynamic model of an advanced Integrated Gasification Combined Cycle (IGCC) plant with CO2 capture will be discussed. The IGCC reference plant generates 640 MWe of net power using Illinois No.6 coal as the feed. The plant includes an entrained, downflow, General Electric Energy (GEE) gasifier with a radiant syngas cooler (RSC), a two-stage water gas shift (WGS) conversion process, and two advanced 'F' class combustion turbines partially integrated with an elevated-pressure air separation unit (ASU). A subcritical steam cycle is considered for heat recovery steam generation. Syngas is selectively cleaned by a SELEXOL acid gas removal (AGR) process. Sulfur is recovered using a two-train Claus unit with tail gas recycle to the AGR. A multistage intercooled compressor is used for compressing CO2 to the pressure required for sequestration. Using Illinois No.6 coal, the reference plant generates 640 MWe of net power. The plant-wide steady-state and dynamic IGCC simulations have been generated using the Aspen Plus{reg_sign} and Aspen Plus Dynamics{reg_sign} process simulators, respectively. The model is generated based on the Case 2 IGCC configuration detailed in the study available in the NETL website1. The GEE gasifier is represented with a restricted equilibrium reactor model where the temperature approach to equilibrium for individual reactions can be modified based on the experimental data. In this radiant-only configuration, the syngas from the Radiant Syngas Cooler (RSC) is quenched in a scrubber. The blackwater from the scrubber bottom is further cleaned in the blackwater treatment plant. The cleaned water is returned back to the scrubber and also used for slurry preparation. The acid gas from the sour water stripper (SWS) is sent to the Claus plant. The syngas from the scrubber passes through a sour shift process. The WGS reactors are modeled as adiabatic plug flow reactors with rigorous kinetics based on the mid
A spectral transform dynamical core option within the Community Atmosphere Model (CAM4)
Evans, Katherine J; Mahajan, Salil; Branstetter, Marcia L; McClean, Julie L.; Caron, Julie M.; Maltrud, Matthew E.; Hack, James J; Bader, David C; Neale, Rich
2014-01-01
A spectral transform dynamical core with an 85 spectral truncation resolution (T85) within the Community Atmosphere Model (CAM), version 4, is evaluated within the recently released Community Earth System Model, version 1.0 (CESM) global climate model. The spectral dynamical core option provides a well-known base within the climate model community from which to assess climate behavior and statistics, and its relative computational efficiency for smaller computing platforms allows it to be extended to perform climate length simulations using high-resolution configurations in the near term. To establish the characteristics of the CAM4 T85, an ensemble of simulations covering the present day observational period using forced sea surface temperatures and prescribed sea-ice extent are evaluated. Overall, the T85 ensemble attributes and biases are similar to a companion ensemble of simulations using the one degree finite volume (FV1) dynamical core, relative to observed and model derived datasets. Notable improvements with T85 compared to FV1 include the representation of wintertime Arctic sea level pressure and summer precipitation over the Western Indian subcontinent. The mean and spatial patterns of the land surface temperature trends over the AMIP period are generally well simulated with the T85 ensemble relative to observations, however the model is not able to capture the extent nor magnitude of changes in temperature extremes over the boreal summer, where the changes are most dramatic. Biases in the wintertime Arctic surface temperature and annual mean surface stress fields persist with T85 as with the CAM3 version of T85.
Advanced High-Temperature Reactor Dynamic System Model Development: April 2012 Status
Qualls, A L; Cetiner, M S; Wilson, Jr, T L
2012-04-30
The Advanced High-Temperature Reactor (AHTR) is a large-output fluoride-salt-cooled high-temperature reactor (FHR). An early-phase preconceptual design of a 1500 MW(e) power plant was developed in 2011 [Refs. 1 and 2]. An updated version of this plant is shown as Fig. 1. FHRs feature low-pressure liquid fluoride salt cooling, coated-particle fuel, a high-temperature power cycle, and fully passive decay heat rejection. The AHTR is designed to be a “walk away” reactor that requires no action to prevent large off-site releases following even severe reactor accidents. This report describes the development of dynamic system models used to further the AHTR design toward that goal. These models predict system response during warmup, startup, normal operation, and limited off-normal operating conditions. Severe accidents that include a loss-of-fluid inventory are not currently modeled. The scope of the models is limited to the plant power system, including the reactor, the primary and intermediate heat transport systems, the power conversion system, and safety-related or auxiliary heat removal systems. The primary coolant system, the intermediate heat transport system and the reactor building structure surrounding them are shown in Fig. 2. These systems are modeled in the most detail because the passive interaction of the primary system with the surrounding structure and heat removal systems, and ultimately the environment, protects the reactor fuel and the vessel from damage during severe reactor transients. The reactor silo also plays an important role during system warmup. The dynamic system modeling tools predict system performance and response. The goal is to accurately predict temperatures and pressures within the primary, intermediate, and power conversion systems and to study the impacts of design changes on those responses. The models are design tools and are not intended to be used in reactor qualification. The important details to capture in the primary
DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]
Users of the VEMAP Portal can access input files of numerical data that include monthly and daily files of geographic data, soil and site files, scenario files, etc. Model results from Phase I, the Equilibrium Response datasets, are available through the NCAR anonymous FTP site at http://www.cgd.ucar.edu/vemap/vresults.html. Phase II, Transient Dynamics, include climate datasets, models results, and analysis tools. Many supplemental files are also available from the main data page at http://www.cgd.ucar.edu/vemap/datasets.html.
A graphical interface based model for wind turbine drive train dynamics
Manwell, J.F.; McGowan, J.G.; Abdulwahid, U.; Rogers, A.; McNiff, B.
1996-12-31
This paper presents a summary of a wind turbine drive train dynamics code that has been under development at the University of Massachusetts, under National Renewable Energy Laboratory (NREL) support. The code is intended to be used to assist in the proper design and selection of drive train components. This work summarizes the development of the equations of motion for the model, and discusses the method of solution. In addition, a number of comparisons with analytical solutions and experimental field data are given. The summary includes conclusions and suggestions for future work on the model. 13 refs., 10 figs.
DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]
The Vegetation-Ecosystem Modeling and Analysis Project (VEMAP) was a large, collaborative, multi-agency program to simulate and understand ecosystem dynamics for the continental U.S. The project involved the development of common data sets for model input including a high-resolution topographically-adjusted climate history of the U.S. from 1895-1993 on a 0.5? grid, with soils and vegetation cover. The vegetation cover data set includes a detailed agricultural data base based on USDA statistics and remote sensing, as well as natural vegetation (also derived from satellite imagery). Two principal model experiments were run. First, a series of ecosystem models were run from 1895 to 1993 to simulate current ecosystem biogeochemistry. Second, these same models were integrated forward using the output from two climate system models (CCC (Canadian Climate Centre) and Hadley Centre models) using climate results translated into the VEMAP grid and re-adjusted for high-resolution topography for the simulated period 1994-2100.[Quoted from http://www.cgd.ucar.edu/vemap/findings.html] The VEMAP Data Portal is a central collection of files maintained and serviced by the NCAR Data Group. These files (the VEMAP Community Datasets) represent a complete and current collection of VEMAP data files. All data files available through the Data Portal have undergone extensive quality assurance.[Taken from http://www.cgd.ucar.edu/vemap/datasets.html] Users of the VEMAP Portal can access input files of numerical data that include monthly and daily files of geographic data, soil and site files, scenario files, etc. Model results from Phase I, the Equilibrium Response datasets, are available through the NCAR anonymous FTP site at http://www.cgd.ucar.edu/vemap/vresults.html. Phase II, Transient Dynamics, include climate datasets, models results, and analysis tools. Many supplemental files are also available from the main data page at http://www.cgd.ucar.edu/vemap/datasets.html.
The structural origin of the hard-sphere glass transition in granular packing
Xia, Chengjie; Li, Jindong; Cao, Yixin; Kou, Binquan; Xiao, Xianghui; Fezzaa, Kamel; Xiao, Tiqiao; Wang, Yujie
2015-09-28
Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest is associated with the growth of a certain static order. Using granular packing as a model hard-sphere glass, we show the glass transition as a thermodynamic phase transition with a ‘hidden’ polytetrahedral order. This polytetrahedral order is spatially correlated with the slow dynamics. It is geometrically frustrated and has a peculiar fractal dimension. Additionally, as the packing fraction increases, its growth follows an entropy-driven nucleationmore » process, similar to that of the random first-order transition theory. In conclusion, our study essentially identifies a long-sought-after structural glass order in hard-sphere glasses.« less
The structural origin of the hard-sphere glass transition in granular packing
Xia, Chengjie; Li, Jindong; Cao, Yixin; Kou, Binquan; Xiao, Xianghui; Fezzaa, Kamel; Xiao, Tiqiao; Wang, Yujie
2015-09-28
Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest is associated with the growth of a certain static order. Using granular packing as a model hard-sphere glass, we show the glass transition as a thermodynamic phase transition with a ‘hidden’ polytetrahedral order. This polytetrahedral order is spatially correlated with the slow dynamics. It is geometrically frustrated and has a peculiar fractal dimension. Additionally, as the packing fraction increases, its growth follows an entropy-driven nucleation process, similar to that of the random first-order transition theory. In conclusion, our study essentially identifies a long-sought-after structural glass order in hard-sphere glasses.
Modeling void formation dynamics in fibrous porous media with the lattice Boltzmann method
Spaid, M.A.A.; Phelan, F.R. Jr.
1997-12-31
A novel technique for simulating multiphase fluid flow in the microstructure of a fiber preform is developed, which has the capability of capturing the dynamics of void formation. The model is based on the lattice Boltzmann (LB) method -- a relatively new numerical technique which has rapidly emerged as a powerful tool for simulating multiphase fluid mechanics. The primary benefit of the lattice Boltzmann method is the ability to robustly model the interface between two immiscible fluids without the need for a complex interface tracking algorithm. In a previous paper, it was demonstrated that the lattice Boltzmann method may be modified to solve the Stokes/Brinkman formulation for flow in heterogeneous porous media. Multiphase infiltration of the fiber microstructure is modeled by combining the Stokes/Brinkman LB method, with the multiphase LB algorithm described by Shan and Chen. Numerical results are presented which compare void formation dynamics as a function of the nominal porosity for a model fiber microstructure. In addition, unsaturated permeabilities obtained from the numerical simulations are compared to saturated results for flow in the model porous microstructure.
A moist aquaplanet variant of the Held–Suarez test for atmospheric model dynamical cores
Thatcher, Diana R.; Jablonowski, Christiane
2016-04-04
A moist idealized test case (MITC) for atmospheric model dynamical cores is presented. The MITC is based on the Held–Suarez (HS) test that was developed for dry simulations on “a flat Earth” and replaces the full physical parameterization package with a Newtonian temperature relaxation and Rayleigh damping of the low-level winds. This new variant of the HS test includes moisture and thereby sheds light on the nonlinear dynamics–physics moisture feedbacks without the complexity of full-physics parameterization packages. In particular, it adds simplified moist processes to the HS forcing to model large-scale condensation, boundary-layer mixing, and the exchange of latent and sensible heat betweenmore » the atmospheric surface and an ocean-covered planet. Using a variety of dynamical cores of the National Center for Atmospheric Research (NCAR)'s Community Atmosphere Model (CAM), this paper demonstrates that the inclusion of the moist idealized physics package leads to climatic states that closely resemble aquaplanet simulations with complex physical parameterizations. This establishes that the MITC approach generates reasonable atmospheric circulations and can be used for a broad range of scientific investigations. This paper provides examples of two application areas. First, the test case reveals the characteristics of the physics–dynamics coupling technique and reproduces coupling issues seen in full-physics simulations. In particular, it is shown that sudden adjustments of the prognostic fields due to moist physics tendencies can trigger undesirable large-scale gravity waves, which can be remedied by a more gradual application of the physical forcing. Second, the moist idealized test case can be used to intercompare dynamical cores. These examples demonstrate the versatility of the MITC approach and suggestions are made for further application areas. The new moist variant of the HS test can be considered a test case of intermediate complexity.« less
On the characteristics of aerosol indirect effect based on dynamic regimes in global climate models
Zhang, Shipeng; Wang, Minghuai; Ghan, Steven J.; Ding, Aijun; Wang, Hailong; Zhang, Kai; Neubauer, David; Lohmann, Ulrike; Ferrachat, Sylvaine; Takeamura, Toshihiko; et al
2016-03-04
Aerosol–cloud interactions continue to constitute a major source of uncertainty for the estimate of climate radiative forcing. The variation of aerosol indirect effects (AIE) in climate models is investigated across different dynamical regimes, determined by monthly mean 500 hPa vertical pressure velocity (ω500), lower-tropospheric stability (LTS) and large-scale surface precipitation rate derived from several global climate models (GCMs), with a focus on liquid water path (LWP) response to cloud condensation nuclei (CCN) concentrations. The LWP sensitivity to aerosol perturbation within dynamic regimes is found to exhibit a large spread among these GCMs. It is in regimes of strong large-scale ascentmore » (ω500 < −25 hPa day−1) and low clouds (stratocumulus and trade wind cumulus) where the models differ most. Shortwave aerosol indirect forcing is also found to differ significantly among different regimes. Shortwave aerosol indirect forcing in ascending regimes is close to that in subsidence regimes, which indicates that regimes with strong large-scale ascent are as important as stratocumulus regimes in studying AIE. It is further shown that shortwave aerosol indirect forcing over regions with high monthly large-scale surface precipitation rate (> 0.1 mm day−1) contributes the most to the total aerosol indirect forcing (from 64 to nearly 100 %). Results show that the uncertainty in AIE is even larger within specific dynamical regimes compared to the uncertainty in its global mean values, pointing to the need to reduce the uncertainty in AIE in different dynamical regimes.« less
A moist aquaplanet variant of the Held–Suarez test for atmospheric model dynamical cores
Thatcher, Diana R.; Jablonowski, Christiane
2016-04-04
A moist idealized test case (MITC) for atmospheric model dynamical cores is presented. The MITC is based on the Held–Suarez (HS) test that was developed for dry simulations on “a flat Earth” and replaces the full physical parameterization package with a Newtonian temperature relaxation and Rayleigh damping of the low-level winds. This new variant of the HS test includes moisture and thereby sheds light on the nonlinear dynamics–physics moisture feedbacks without the complexity of full-physics parameterization packages. In particular, it adds simplified moist processes to the HS forcing to model large-scale condensation, boundary-layer mixing, and the exchange of latent and sensible heat betweenmore » the atmospheric surface and an ocean-covered planet. Using a variety of dynamical cores of the National Center for Atmospheric Research (NCAR)'s Community Atmosphere Model (CAM), this paper demonstrates that the inclusion of the moist idealized physics package leads to climatic states that closely resemble aquaplanet simulations with complex physical parameterizations. This establishes that the MITC approach generates reasonable atmospheric circulations and can be used for a broad range of scientific investigations. This paper provides examples of two application areas. First, the test case reveals the characteristics of the physics–dynamics coupling technique and reproduces coupling issues seen in full-physics simulations. In particular, it is shown that sudden adjustments of the prognostic fields due to moist physics tendencies can trigger undesirable large-scale gravity waves, which can be remedied by a more gradual application of the physical forcing. Second, the moist idealized test case can be used to intercompare dynamical cores. These examples demonstrate the versatility of the MITC approach and suggestions are made for further application areas. Furthermore, the new moist variant of the HS test can be considered a test case of intermediate
Zarea, M.F.; Toumbas, D.N.; Philibert, C.E.; Deo, I.
1996-12-31
Gas transmission pipe resistance to external damage is a subject of great attention at Gaz de France and in Europe. Existing results cover part of the necessary criteria for the residual life of damaged pipelines, but more knowledge is needed on defect creation. The authors propose to complement existing experimental work which is limited to the explored range of parameters by validated numerical models. The first, simple static denting model aims at optimizing the conditions for calculating the residual stress distribution needed to assess the fatigue life of dents and dents and gouges. The second, more complex dynamic puncture model calculates both the puncture force and the puncture energy for a given pipe, excavator and tooth geometry. These models can contribute to enhance the external damage prevention policies of transmission pipeline operators.
A simplified model for dynamics of cell rolling and cell-surface adhesion
Cimrák, Ivan
2015-03-10
We propose a three dimensional model for the adhesion and rolling of biological cells on surfaces. We study cells moving in shear flow above a wall to which they can adhere via specific receptor-ligand bonds based on receptors from selectin as well as integrin family. The computational fluid dynamics are governed by the lattice-Boltzmann method. The movement and the deformation of the cells is described by the immersed boundary method. Both methods are fully coupled by implementing a two-way fluid-structure interaction. The adhesion mechanism is modelled by adhesive bonds including stochastic rules for their creation and rupture. We explore a simplified model with dissociation rate independent of the length of the bonds. We demonstrate that this model is able to resemble the mesoscopic properties, such as velocity of rolling cells.
Dynamic nuclear renography kinetic analysis: Four-compartment model for assessing kidney function
Raswan, T. R. Haryanto, F.
2014-09-30
Dynamic nuclear renography method produces TACs of kidneys and bladder. Multiple TACs data can be further analyzed to obtain the overview of urinary system's condition. Tracer kinetic analysis was performed using four-compartment models. The system's model consist of four irreversible compartment with four transport constants (k1, k2, k3 and k4). The mathematical expressions of tracer's distributions is fitted to experimental data (TACs) resulting in model constants. This transport constants represent the urinary system behavior, and later can be used for analyzing system's condition. Different intervals of kinetics parameter are clearly shown by abnormal system with respect to the normal one. Furthermore, the system with delayed uptake has 82% lower uptake parameters (k1 and k2) than normal one. Meanwhile, the system with prolonged clearance time has its kinetics parameters k3 or k4 lower than the others. This model is promising for quantitatively describe urinary system's function especially if supplied with more data.
Computational fluid dynamics modeling of coal gasification in a pressurized spout-fluid bed
Zhongyi Deng; Rui Xiao; Baosheng Jin; He Huang; Laihong Shen; Qilei Song; Qianjun Li
2008-05-15
Computational fluid dynamics (CFD) modeling, which has recently proven to be an effective means of analysis and optimization of energy-conversion processes, has been extended to coal gasification in this paper. A 3D mathematical model has been developed to simulate the coal gasification process in a pressurized spout-fluid bed. This CFD model is composed of gas-solid hydrodynamics, coal pyrolysis, char gasification, and gas phase reaction submodels. The rates of heterogeneous reactions are determined by combining Arrhenius rate and diffusion rate. The homogeneous reactions of gas phase can be treated as secondary reactions. A comparison of the calculated and experimental data shows that most gasification performance parameters can be predicted accurately. This good agreement indicates that CFD modeling can be used for complex fluidized beds coal gasification processes. 37 refs., 7 figs., 5 tabs.
Examining hydrogen transitions.
Plotkin, S. E.; Energy Systems
2007-03-01
This report describes the results of an effort to identify key analytic issues associated with modeling a transition to hydrogen as a fuel for light duty vehicles, and using insights gained from this effort to suggest ways to improve ongoing modeling efforts. The study reported on here examined multiple hydrogen scenarios reported in the literature, identified modeling issues associated with those scenario analyses, and examined three DOE-sponsored hydrogen transition models in the context of those modeling issues. The three hydrogen transition models are HyTrans (contractor: Oak Ridge National Laboratory), MARKAL/DOE* (Brookhaven National Laboratory), and NEMS-H2 (OnLocation, Inc). The goals of these models are (1) to help DOE improve its R&D effort by identifying key technology and other roadblocks to a transition and testing its technical program goals to determine whether they are likely to lead to the market success of hydrogen technologies, (2) to evaluate alternative policies to promote a transition, and (3) to estimate the costs and benefits of alternative pathways to hydrogen development.
Liu, Lihong; Liu, Jian; Martinez, Todd J.
2015-12-17
Here, we investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multi-state second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerizationmore » are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.« less
Options of system integrated environment modelling in the predicated dynamic cyberspace
Janková, Martina; Dvořák, Jiří
2015-03-10
In this article there are briefly mentioned some selected options of contemporary conception of cybernetic system models in the corresponding and possible integratable environment with modern system dynamics thinking and all this in the cyberspace of possible projecting of predicted system characteristics. The key to new capabilities of system integration modelling in the considered cyberspace is mainly the ability to improve the environment and the system integration options, all this with the aim of modern control in the hierarchically arranged dynamic cyberspace, e.g. in the currently desired electronic business with information. The aim of this article is to assess generally the trends in the use of modern modelling methods considering the cybernetics applications verified in practice, modern concept of project management and also the potential integration of artificial intelligence in the new projecting and project management of integratable and intelligent models, e.g. with the optimal structures and adaptable behaviour.The article results from the solution of a specific research partial task at the faculty; especially the moments proving that the new economics will be based more and more on information, knowledge system defined cyberspace of modern management, are stressed in the text.
The ArcSDE GIS Dynamic Population Model Tool for Savannah River Site Emergency Response
MCLANE, TRACY; JONES, DWIGHT
2005-10-03
The Savannah River Site (SRS) is a 310-square-mile Department of Energy site located near Aiken, South Carolina. With a workforce of over 10,000 employees and subcontractors, SRS emergency personnel must be able to respond to an emergency event in a timely and effective manner, in order to ensure the safety and security of the Site. Geographic Information Systems (GIS) provides the technology needed to give managers and emergency personnel the information they need to make quick and effective decisions. In the event of a site evacuation, knowing the number of on-site personnel to evacuate from a given area is an essential piece of information for emergency staff. SRS has developed a GIS Dynamic Population Model Tool to quickly communicate real-time information that summarizes employee populations by facility area and building and then generates dynamic maps that illustrate output statistics.
Smoothed particle hydrodynamics Non-Newtonian model for ice-sheet and ice-shelf dynamics
Pan, Wenxiao; Tartakovsky, Alexandre M.; Monaghan, Joseph J.
2013-06-01
Mathematical modeling of ice sheets is complicated by the non-linearity of the governing equations and boundary conditions. Standard grid-based methods require complex front tracking techniques and have limited capability to handle large material deformations and abrupt changes in bottom topography. As a consequence, numerical methods are usually restricted to shallow ice sheet and ice shelf approximations. We propose a new smoothed particle hydrodynamics (SPH) non-Newtonian model for coupled ice sheet and ice shelf dynamics. SPH, a fully Lagrangian particle method, is highly scalable and its Lagrangian nature and meshless discretization are well suited to the simulation of free surface ?ows, large material deformation, and material fragmentation. In this paper, SPH is used to study 3D ice sheet/ice shelf behavior, and the dynamics of the grounding line. The steady state position of the grounding line obtained from SPH simulations is in good agreement with laboratory observations for a wide range of simulated bedrock slopes, and density ratios, similar to those of ice and sea water. The numerical accuracy of the SPH algorithm is veri?ed by simulating Poiseuille ?ow, plane shear ?ow with free surface and the propagation of a blob of ice along a horizontal surface. In the laboratory experiment, the ice was represented with a viscous Newtonian ?uid. In the present work, however, the ice is modeled as both viscous Newtonian ?uid and non-Newtonian ?uid, such that the e?ect of non-Newtonian rheology on the dynamics of grounding line was examined. The non-Newtonian constitutive relation is prescribed to be Glens law for the creep of polycrystalline ice. A V-shaped bedrock ramp is further introduced to model the real geometry of bedrock slope.
Thermodynamic model of a thermal storage air conditioning system with dynamic behavior
Fleming, E; Wen, SY; Shi, L; da Silva, AK
2013-12-01
A thermodynamic model was developed to predict transient behavior of a thermal storage system, using phase change materials (PCMs), for a novel electric vehicle climate conditioning application. The main objectives of the paper are to consider the system's dynamic behavior, such as a dynamic air flow rate into the vehicle's cabin, and to characterize the transient heat transfer process between the thermal storage unit and the vehicle's cabin, while still maintaining accurate solution to the complex phase change heat transfer. The system studied consists of a heat transfer fluid circulating between either of the on-board hot and cold thermal storage units, which we refer to as thermal batteries, and a liquid-air heat exchanger that provides heat exchange with the incoming air to the vehicle cabin. Each thermal battery is a shell-and-tube configuration where a heat transfer fluid flows through parallel tubes, which are surrounded by PCM within a larger shell. The system model incorporates computationally inexpensive semianalytic solution to the conjugated laminar forced convection and phase change problem within the battery and accounts for airside heat exchange using the Number of Transfer Units (NTUs) method for the liquid-air heat exchanger. Using this approach, we are able to obtain an accurate solution to the complex heat transfer problem within the battery while also incorporating the impact of the airside heat transfer on the overall system performance. The implemented model was benchmarked against a numerical study for a melting process and against full system experimental data for solidification using paraffin wax as the PCM. Through modeling, we demonstrate the importance of capturing the airside heat exchange impact on system performance, and we investigate system response to dynamic operating conditions, e.g., air recirculation. (C) 2013 Elsevier Ltd. All rights reserved.
Dynamic model verification studies for the thermal response of the Fort St. Vrain HTGR Core
Ball, S J
1980-01-01
The safety research program for high-temperature gas-cooled reactors at ORNL is directed primarily at addressing licensing questions on the Fort St. Vrain reactor near Denver, CO. An important part of the program is to make use of experimental data from the reactor to at least partially verify the dynamic simulations that are used to predict the effects of postulated accident sequences. Comparisons were made of predictions with data from four different reactor scram (trip) events from operating power levels between 30 and 50%. An optimization program was used to rationalize the differences between predictions and measurements, and, in general, excellent agreement can be obtained by adjustment of models and parameters within their uncertainty ranges. Although the optimized models are not necessarily unique, results of the study have identified areas in which some of the models were deficient.
Modeling the influence of polls on elections: a population dynamics approach
Hyman, James M; Restrepo, Juan M; Rael, Rosalyn C
2009-01-01
We propose a population dynamics model for quantifying the effects of polling data on the outcome of multi-party elections decided by a majority-rule voting process. We divide the population into two groups: committed voters impervious to polling data, and susceptible voters whose decision to vote is influenced by data, depending on its reliability. This population-based approach to modeling the process sidesteps the problem of upscaling models based upon the choices made by individuals. We find releasing poll data is not advantageous to leading candidates, but it can be exploited by those closely trailing. The analysis identifies the particular type of voting impetus at play in different stages of an election and could help strategists optimize their influence on susceptible voters.
Double and single pion photoproduction within a dynamical coupled-channels model
Hiroyuki Kamano; Julia-Diaz, Bruno; Lee, T. -S. H.; Matsuyama, Akihiko; Sato, Toru
2009-12-16
Within a dynamical coupled-channels model which has already been fixed from analyzing the data of the πN → πN and γN → πN reactions, we present the predicted double pion photoproduction cross sections up to the second resonance region, W < 1.7 GeV. The roles played by the different mechanisms within our model in determining both the single and double pion photoproduction reactions are analyzed, focusing on the effects due to the direct γN → ππN mechanism, the interplay between the resonant and non-resonant amplitudes, and the coupled-channels effects. As a result, the model parameters which can be determined mostmore » effectively in the combined studies of both the single and double pion photoproduction data are identified for future studies.« less
Dr. Chenn Zhou
2008-10-15
Pulverized coal injection (PCI) into the blast furnace (BF) has been recognized as an effective way to decrease the coke and total energy consumption along with minimization of environmental impacts. However, increasing the amount of coal injected into the BF is currently limited by the lack of knowledge of some issues related to the process. It is therefore important to understand the complex physical and chemical phenomena in the PCI process. Due to the difficulty in attaining trus BF measurements, Computational fluid dynamics (CFD) modeling has been identified as a useful technology to provide such knowledge. CFD simulation is powerful for providing detailed information on flow properties and performing parametric studies for process design and optimization. In this project, comprehensive 3-D CFD models have been developed to simulate the PCI process under actual furnace conditions. These models provide raceway size and flow property distributions. The results have provided guidance for optimizing the PCI process.
Lehoucq, Richard B.; Segalman, Daniel Joseph; Hetmaniuk, Ulrich L.; Dohrmann, Clark R.
2009-10-01
Advanced computing hardware and software written to exploit massively parallel architectures greatly facilitate the computation of extremely large problems. On the other hand, these tools, though enabling higher fidelity models, have often resulted in much longer run-times and turn-around-times in providing answers to engineering problems. The impediments include smaller elements and consequently smaller time steps, much larger systems of equations to solve, and the inclusion of nonlinearities that had been ignored in days when lower fidelity models were the norm. The research effort reported focuses on the accelerating the analysis process for structural dynamics though combinations of model reduction and mitigation of some factors that lead to over-meshing.
A Smoothed Particle Hydrodynamics Model for Ice Sheet and Ice Shelf Dynamics
Pan, Wenxiao; Tartakovsky, Alexandre M.; Monaghan, Joseph J.
2012-02-08
Mathematical modeling of ice sheets is complicated by the non-linearity of the governing equations and boundary conditions. Standard grid-based methods require complex front tracking techniques and have limited capability to handle large material deformations and abrupt changes in bottom topography. As a consequence, numerical methods are usually restricted to shallow ice sheet and ice shelf approximations. We propose a new smoothed particle hydrodynamics (SPH) model for coupled ice sheet and ice shelf dynamics. SPH is a fully Lagrangian particle method. It is highly scalable and its Lagrangian nature and meshless discretization are well suited to the simulation of free surface flows, large material deformation, and material fragmentation. In this paper SPH is used to study ice sheet/ice shelf behavior, and the dynamics of the grounding line. The steady state position of the grounding line obtained from the SPH simulations is in good agreement with laboratory observations for a wide range of simulated bedrock slopes, and density ratios similar to those of ice and sea water. The numerical accuracy of the SPH algorithm is further verified by simulating the plane shear flow of two immiscible fluids and the propagation of a highly viscous blob of fluid along a horizontal surface. In the experiment, the ice was represented with a viscous newtonian fluid. For consistency, in the described SPH model the ice is also modeled as a viscous newtonian fluid. Typically, ice sheets are modeled as a non-Newtonian fluid, accounting for the changes in the mechanical properties of ice. Implementation of a non-Newtonian rheology in the SPH model is the subject of our ongoing research.
Modeling the infrastructure dynamics of China -- Water, agriculture, energy, and greenhouse gases
Conrad, S.H.; Drennen, T.E.; Engi, D.; Harris, D.L.; Jeppesen, D.M.; Thomas, R.P.
1998-08-01
A comprehensive critical infrastructure analysis of the People`s Republic of China was performed to address questions about China`s ability to meet its long-term grain requirements and energy needs and to estimate greenhouse gas emissions in China likely to result from increased agricultural production and energy use. Four dynamic computer simulation models of China`s infrastructures--water, agriculture, energy and greenhouse gas--were developed to simulate, respectively, the hydrologic budgetary processes, grain production and consumption, energy demand, and greenhouse gas emissions in China through 2025. The four models were integrated into a state-of-the-art comprehensive critical infrastructure model for all of China. This integrated model simulates diverse flows of commodities, such as water and greenhouse gas, between the separate models to capture the overall dynamics of the integrated system. The model was used to generate projections of China`s available water resources and expected water use for 10 river drainage regions representing 100% of China`s mean annual runoff and comprising 37 major river basins. These projections were used to develop estimates of the water surpluses and/or deficits in the three end-use sectors--urban, industrial, and agricultural--through the year 2025. Projections of the all-China demand for the three major grains (corn, wheat, and rice), meat, and other (other grains and fruits and vegetables) were also generated. Each geographic region`s share of the all-China grain demand (allocated on the basis of each region`s share of historic grain production) was calculated in order to assess the land and water resources in each region required to meet that demand. Growth in energy use in six historically significant sectors and growth in greenhouse gas loading were projected for all of China.
Ledwig, Tim; Kim, Hyun-Chul; Goeke, Klaus
2008-09-01
We investigate the axial-vector transition constants of the baryon antidecuplet to the octet and decuplet within the framework of the self-consistent SU(3) chiral quark-soliton model. Taking into account rotational 1/N{sub c} and linear m{sub s} corrections and using the symmetry-conserving quantization, we calculate the axial-vector transition constants. It is found that the leading-order contributions are generally almost canceled by the rotational 1/N{sub c} corrections. Thus, the m{sub s} corrections turn out to be essential contributions to the axial-vector constants. The decay width of the {theta}{sup +}{yields}NK transition is determined to be {gamma}({theta}{yields}NK)=0.71 MeV, based on the result of the axial-vector transition constant g{sub A}*({theta}{yields}NK)=0.05. In addition, other strong decays of the baryon antidecuplet are investigated. The forbidden decays from the baryon antidecuplet to the decuplet are also studied.
Documentation of INL’s In Situ Oil Shale Retorting Water Usage System Dynamics Model
Earl D Mattson; Larry Hull
2012-12-01
A system dynamic model was construction to evaluate the water balance for in-situ oil shale conversion. The model is based on a systems dynamics approach and uses the Powersim Studio 9™ software package. Three phases of an in situ retort were consider; a construction phase primarily accounts for water needed for drilling and water produced during dewatering, an operation phase includes the production of water from the retorting process, and a remediation phase water to remove heat and solutes from the subsurface as well as return the ground surface to its natural state. Throughout these three phases, the water is consumed and produced. Consumption is account for through the drill process, dust control, returning the ground water to its initial level and make up water losses during the remedial flushing of the retort zone. Production of water is through the dewatering of the retort zone, and during chemical pyrolysis reaction of the kerogen conversion. The document discusses each of the three phases used in the model.
Use of a dynamic simulation model to understand nitrogen cycling in the middle Rio Grande, NM.
Meixner, Tom; Tidwell, Vincent Carroll; Oelsner, Gretchen; Brooks, Paul; Roach, Jesse D.
2008-08-01
Water quality often limits the potential uses of scarce water resources in semiarid and arid regions. To best manage water quality one must understand the sources and sinks of both solutes and water to the river system. Nutrient concentration patterns can identify source and sink locations, but cannot always determine biotic processes that affect nutrient concentrations. Modeling tools can provide insight into these large-scale processes. To address questions about large-scale nitrogen removal in the Middle Rio Grande, NM, we created a system dynamics nitrate model using an existing integrated surface water--groundwater model of the region to evaluate our conceptual models of uptake and denitrification as potential nitrate removal mechanisms. We modeled denitrification in groundwater as a first-order process dependent only on concentration and used a 5% denitrification rate. Uptake was assumed to be proportional to transpiration and was modeled as a percentage of the evapotranspiration calculated within the model multiplied by the nitrate concentration in the water being transpired. We modeled riparian uptake as 90% and agricultural uptake as 50% of the respective evapotranspiration rates. Using these removal rates, our model results suggest that riparian uptake, agricultural uptake and denitrification in groundwater are all needed to produce the observed nitrate concentrations in the groundwater, conveyance channels, and river as well as the seasonal concentration patterns. The model results indicate that a total of 497 metric tons of nitrate-N are removed from the Middle Rio Grande annually. Where river nitrate concentrations are low and there are no large nitrate sources, nitrate behaves nearly conservatively and riparian and agricultural uptake are the most important removal mechanisms. Downstream of a large wastewater nitrate source, denitrification and agricultural uptake were responsible for approximately 90% of the nitrogen removal.
Cohesive Modeling of Dynamic Crack Growth in Homogeneous and Functionally Graded Materials
Zhang Zhengyu; Paulino, Glaucio H.; Celes, Waldemar
2008-02-15
This paper presents a Cohesive Zone Model (CZM) approach for investigating dynamic crack propagation in homogeneous and Functionally Graded Materials (FGMs). The failure criterion is incorporated in the CZM using both a finite cohesive strength and work to fracture in the material description. A novel CZM for FGMs is explored and incorporated into a finite element framework. The material gradation is approximated at the element level using a graded element formulation. A numerical example is provided to demonstrate the efficacy of the CZM approach, in which the influence of the material gradation on the crack growth pattern is studied.
HyDIVE (Hydrogen Dynamic Infrastructure and Vehicle Evolution) Model Analysis
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
HyDIVE(tm) (Hydrogen Dynamic Infrastructure and Vehicle Evolution) model analysis Cory Welch Hydrogen Analysis Workshop, August 9-10 Washington, D.C. Disclaimer and Government License This work has been authored by Midwest Research Institute (MRI) under Contract No. DE- AC36-99GO10337 with the U.S. Department of Energy (the "DOE"). The United States Government (the "Government") retains and the publisher, by accepting the work for publication, acknowledges that the Government
AFDM: An advanced fluid-dynamics model. Volume 6: EOS-AFDM interface
Henneges, G.; Kleinheins, S.
1994-01-01
This volume of the Advanced Fluid-Dynamics Model (AFDM) documents the modeling of the equation of state (EOS) in the code. The authors present an overview of the basic concepts underlying the thermodynamics modeling and resulting EOS, which is a set of relations between the thermodynamic properties of materials. The AFDM code allows for multiphase-multimaterial systems, which they explore in three phase models: two-material solid, two-material liquid, and three-material vapor. They describe and compare two ways of specifying the EOS of materials: (1) as simplified analytic expressions, or (2) as tables that precisely describe the properties of materials and their interactions for mechanical equilibrium. Either of the two EOS models implemented in AFDM can be selected by specifying the option when preprocessing the source code for compilation. Last, the authors determine thermophysical properties such as surface tension, thermal conductivities, and viscosities in the model for the intracell exchanges of AFDM. Specific notations, routines, EOS data, plots, test results, and corrections to the code are available in the appendices.
Mathieu, Johanna L.; Callaway, Duncan S.; Kiliccote, Sila
2011-08-15
Controlling electric loads to deliver power system services presents a number of interesting challenges. For example, changes in electricity consumption of Commercial and Industrial (C&I) facilities are usually estimated using counterfactual baseline models, and model uncertainty makes it difficult to precisely quantify control responsiveness. Moreover, C&I facilities exhibit variability in their response. This paper seeks to understand baseline model error and demand-side variability in responses to open-loop control signals (i.e. dynamic prices). Using a regression-based baseline model, we define several Demand Response (DR) parameters, which characterize changes in electricity use on DR days, and then present a method for computing the error associated with DR parameter estimates. In addition to analyzing the magnitude of DR parameter error, we develop a metric to determine how much observed DR parameter variability is attributable to real event-to-event variability versus simply baseline model error. Using data from 38 C&I facilities that participated in an automated DR program in California, we find that DR parameter errors are large. For most facilities, observed DR parameter variability is likely explained by baseline model error, not real DR parameter variability; however, a number of facilities exhibit real DR parameter variability. In some cases, the aggregate population of C&I facilities exhibits real DR parameter variability, resulting in implications for the system operator with respect to both resource planning and system stability.
Isotope effect in normal-to-local transition of acetylene bending modes
Ma, Jianyi; Xu, Dingguo; Guo, Hua; Tyng, Vivian; Kellman, Michael E.
2012-01-01
The normal-to-local transition for the bending modes of acetylene is considered a prelude to its isomerization to vinylidene. Here, such a transition in fully deuterated acetylene is investigated using a full-dimensional quantum model. It is found that the local benders emerge at much lower energies and bending quantum numbers than in the hydrogen isotopomer HCCH. This is accompanied by a transition to a second kind of bending mode called counter-rotator, again at lower energies and quantum numbers than in HCCH. These transitions are also investigated using bifurcation analysis of two empirical spectroscopic fitting Hamiltonians for pure bending modes, which helps to understand the origin of the transitions semiclassically as branchings or bifurcations out of the trans and normal bend modes when the latter become dynamically unstable. The results of the quantum model and the empirical bifurcation analysis are in very good agreement.
Isotope effect in normal-to-local transition of acetylene bending modes
Ma, Jianyi; Xu, Dingguo; Guo, Hua; Tyng, Vivian; Kellman, Michael E.
2012-01-01
The normal-to-local transition for the bending modes of acetylene is considered a prelude to its isomerization to vinylidene. Here, such a transition in fully deuterated acetylene is investigated using a full-dimensional quantum model. It is found that the local benders emerge at much lower energies and bending quantum numbers than in the hydrogen isotopomer HCCH. This is accompanied by a transition to a second kind of bending mode called counter-rotator, again at lower energies and quantum numbers than in HCCH. These transitions are also investigated using bifurcation analysis of two empirical spectroscopic fitting Hamiltonians for pure bending modes, which helpsmore » to understand the origin of the transitions semiclassically as branchings or bifurcations out of the trans and normal bend modes when the latter become dynamically unstable. The results of the quantum model and the empirical bifurcation analysis are in very good agreement.« less
Two glass transitions in miscible polymer blends?
Dudowicz, Jacek; Freed, Karl F.; Douglas, Jack F.
2014-06-28
In contrast to mixtures of two small molecule fluids, miscible binary polymer blends often exhibit two structural relaxation times and two glass transition temperatures. Qualitative explanations postulate phenomenological models of local concentration enhancements due to chain connectivity in ideal, fully miscible systems. We develop a quantitative theory that explains qualitative trends in the dynamics of real miscible polymer blends which are never ideal mixtures. The theory is a synthesis of the lattice cluster theory of blend thermodynamics, the generalized entropy theory for glass-formation in polymer materials, and the Kirkwood-Buff theory for concentration fluctuations in binary mixtures.
Radial electric field 3D modeling for wire arrays driving dynamic hohlraums on Z.
Mock, Raymond Cecil
2007-06-01
The anode-cathode structure of the Z-machine wire array results in a higher negative radial electric field (Er) on the wires near the cathode relative to the anode. The magnitude of this field has been shown to anti-correlate with the axial radiation top/bottom symmetry in the DH (Dynamic Hohlraum). Using 3D modeling, the structure of this field is revealed for different wire-array configurations and for progressive mechanical alterations, providing insight for minimizing the negative Er on the wire array in the anode-to-cathode region of the DH. Also, the 3D model is compared to Sasorov's approximation, which describes Er at the surface of the wire in terms of wire-array parameters.
Kelic, Andjelka; Zagonel, Aldo A.
2008-12-01
A system dynamics model was developed in response to the apparent decline in STEM candidates in the United States and a pending shortage. The model explores the attractiveness of STEM and STEM careers focusing on employers and the workforce. Policies such as boosting STEM literacy, lifting the H-1B visa cap, limiting the offshoring of jobs, and maintaining training are explored as possible solutions. The system is complex, with many feedbacks and long time delays, so solutions that focus on a single point of the system are not effective and cannot solve the problem. A deeper understanding of parts of the system that have not been explored to date is necessary to find a workable solution.
Cofer, W.F.
1992-03-01
The microplane concrete material model is based upon assumptions regarding the behavior of the material components. At any point, the response to the strain tensor on arbitrarily oriented surfaces is considered. Simple, softening stress-strain relationships are assumed in directions perpendicular and parallel to the surfaces. The macroscopic material behavior is then composed of the sum of the effects. The implementation of this model into the explicit, nonlinear, dynamic finite element program, DYNA3D, is described. To avoid the spurious mesh sensitivity that accompanies material failure, a weighted integral strain averaging approach is used to ensure that softening is nonlocal. This method is shown to be effective for limiting the failure zone in a concrete rod subjected to an impulse loading. 36 refs., 7 figs.
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
Scherlis, D A; Fattebert, J; Gygi, F; Cococcioni, M; Marzari, N
2005-11-14
The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. The model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution, and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. They apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon.
Exact coherent structures and chaotic dynamics in a model of cardiac tissue
Byrne, Greg; Marcotte, Christopher D.; Grigoriev, Roman O.
2015-03-15
Unstable nonchaotic solutions embedded in the chaotic attractor can provide significant new insight into chaotic dynamics of both low- and high-dimensional systems. In particular, in turbulent fluid flows, such unstable solutions are referred to as exact coherent structures (ECS) and play an important role in both initiating and sustaining turbulence. The nature of ECS and their role in organizing spatiotemporally chaotic dynamics, however, is reasonably well understood only for systems on relatively small spatial domains lacking continuous Euclidean symmetries. Construction of ECS on large domains and in the presence of continuous translational and/or rotational symmetries remains a challenge. This is especially true for models of excitable media which display spiral turbulence and for which the standard approach to computing ECS completely breaks down. This paper uses the Karma model of cardiac tissue to illustrate a potential approach that could allow computing a new class of ECS on large domains of arbitrary shape by decomposing them into a patchwork of solutions on smaller domains, or tiles, which retain Euclidean symmetries locally.
Water Usage for In-Situ Oil Shale Retorting – A Systems Dynamics Model
Earl D. Mattson; Larry Hull; Kara Cafferty
2012-12-01
A system dynamic model was construction to evaluate the water balance for in-situ oil shale conversion. The model is based on a systems dynamics approach and uses the Powersim Studio 9™ software package. Three phases of an insitu retort were consider; a construction phase primarily accounts for water needed for drilling and water produced during dewatering, an operation phase includes the production of water from the retorting process, and a remediation phase water to remove heat and solutes from the subsurface as well as return the ground surface to its natural state. Throughout these three phases, the water is consumed and produced. Consumption is account for through the drill process, dust control, returning the ground water to its initial level and make up water losses during the remedial flushing of the retort zone. Production of water is through the dewatering of the retort zone, and during chemical pyrolysis reaction of the kerogen conversion. The major water consumption was during the remediation of the insitu retorting zone.
Quench dynamics near a quantum critical point: Application to the sine-Gordon model
De Grandi, C.; Polkovnikov, A.; Gritsev, V.
2010-06-01
We discuss the quench dynamics near a quantum critical point focusing on the sine-Gordon model as a primary example. We suggest a unified approach to sudden and slow quenches, where the tuning parameter {lambda}(t) changes in time as {lambda}(t){approx}{upsilon}t{sup r}, based on the adiabatic expansion of the excitation probability in powers of {upsilon}. We show that the universal scaling of the excitation probability can be understood through the singularity of the generalized adiabatic susceptibility {chi}{sub 2r+2}({lambda}), which for sudden quenches (r=0) reduces to the fidelity susceptibility. In turn this class of susceptibilities is expressed through the moments of the connected correlation function of the quench operator. We analyze the excitations created after a sudden quench of the cosine potential using a combined approach of form-factors expansion and conformal perturbation theory for the low-energy and high-energy sector, respectively. We find the general scaling laws for the probability of exciting the system, the density of excited quasiparticles, the entropy and the heat generated after the quench. In the two limits where the sine-Gordon model maps to hard-core bosons and free massive fermions we provide the exact solutions for the quench dynamics and discuss the finite temperature generalizations.
Intelligent Object-Oriented GIS Engine W/dynamic Coupling to Modeled Objects
Energy Science and Technology Software Center (OSTI)
1997-02-12
The GEOVIEWER is an intelligent object-oriented Geographic Information System (GIS) engine that provides not only a spatially-optimized object representation, but also direct linkage to the underlying object, its data and behaviors. Tools are incorporated to perform tasks involving typical GIS functionality, data ingestion, linkage to external models, and integration with other application frameworks. The GOEVIEWER module was designed to provide GIS functionality to create, query, view, and manipulate software objects within a selected area undermore » investigation in a simulation system. Many of these objects are not stored in a format conductive to efficient GIS usage. Their dynamic nature, complexity, and the sheer number of possible entity classes preclude effective integration with traditional GIS technologies due to the loosely coupled nature of their data representations. The primary difference between GEOVIEWER and standard GIS packages is that standard GIS packages offer static views of geospatial data while GEOVIEWER can be dynamically coupled to models and/or applications producing data and, therefore, display changes in geometry, attributes or behavior as they occur in the simulation.« less
Anderson, Lara B.; Gray, James; Raghuram, Nikhil; Taylor, Washington
2016-04-13
In this study, we explore a novel type of transition in certain 6D and 4D quantum field theories, in which the matter content of the theory changes while the gauge group and other parts of the spectrum remain invariant. Such transitions can occur, for example, for SU(6) and SU(7) gauge groups, where matter fields in a three-index antisymmetric representation and the fundamental representation are exchanged in the transition for matter in the two-index antisymmetric representation. These matter transitions are realized by passing through superconformal theories at the transition point. We explore these transitions in dual F-theory and heterotic descriptions, wheremore » a number of novel features arise. For example, in the heterotic description the relevant 6D SU(7) theories are described by bundles on K3 surfaces where the geometry of the K3 is constrained in addition to the bundle structure. On the F-theory side, non-standard representations such as the three-index antisymmetric representation of SU(N) require Weierstrass models that cannot be realized from the standard SU(N) Tate form. We also briefly describe some other situations, with groups such as Sp(3), SO(12), and SU(3), where analogous matter transitions can occur between different representations. For SU(3), in particular, we find a matter transition between adjoint matter and matter in the symmetric representation, giving an explicit Weierstrass model for the F-theory description of the symmetric representation that complements another recent analogous construction.« less
Buckling transition in long ?-helices
Palen?r, Peter; Bleha, Tom
2014-11-07
The treatment of bending and buckling of stiff biopolymer filaments by the popular worm-like chain model does not provide adequate understanding of these processes at the microscopic level. Thus, we have used the atomistic molecular-dynamic simulations and the Amber03 force field to examine the compression buckling of ?-helix (AH) filaments at room temperature. It was found that the buckling instability occurs in AHs at the critical force f{sub c} in the range of tens of pN depending on the AH length. The decrease of the force f{sub c} with the contour length follows the prediction of the classic thin rod theory. At the force f{sub c} the helical filament undergoes the swift and irreversible transition from the smoothly bent structure to the buckled one. A sharp kink in the AH contour arises at the transition, accompanied by the disruption of the hydrogen bonds in its vicinity. The kink defect brings in an effective softening of the AH molecule at buckling. Nonbonded interactions between helical branches drive the rearrangement of a kinked AH into the ultimate buckled structure of a compact helical hairpin described earlier in the literature.
Jung, Jae Won; Kim, Jong Oh; Yeo, Inhwan Jason; Cho, Young-Bin; Kim, Sun Mo; DiBiase, Steven
2012-12-15
Purpose: Fast and accurate transit portal dosimetry was investigated by developing a density-scaled layer model of electronic portal imaging device (EPID) and applying it to a clinical environment. Methods: The model was developed for fast Monte Carlo dose calculation. The model was validated through comparison with measurements of dose on EPID using first open beams of varying field sizes under a 20-cm-thick flat phantom. After this basic validation, the model was further tested by applying it to transit dosimetry and dose reconstruction that employed our predetermined dose-response-based algorithm developed earlier. The application employed clinical intensity-modulated beams irradiated on a Rando phantom. The clinical beams were obtained through planning on pelvic regions of the Rando phantom simulating prostate and large pelvis intensity modulated radiation therapy. To enhance agreement between calculations and measurements of dose near penumbral regions, convolution conversion of acquired EPID images was alternatively used. In addition, thickness-dependent image-to-dose calibration factors were generated through measurements of image and calculations of dose in EPID through flat phantoms of various thicknesses. The factors were used to convert acquired images in EPID into dose. Results: For open beam measurements, the model showed agreement with measurements in dose difference better than 2% across open fields. For tests with a Rando phantom, the transit dosimetry measurements were compared with forwardly calculated doses in EPID showing gamma pass rates between 90.8% and 98.8% given 4.5 mm distance-to-agreement (DTA) and 3% dose difference (DD) for all individual beams tried in this study. The reconstructed dose in the phantom was compared with forwardly calculated doses showing pass rates between 93.3% and 100% in isocentric perpendicular planes to the beam direction given 3 mm DTA and 3% DD for all beams. On isocentric axial planes, the pass rates varied
Spatio-temporal evolution of the H ? L back transition
Miki, K.; Center for Computational Science and e-Systems, Japan Atomic Energy Agency, Chiba 277-8587 ; Diamond, P. H.; Center for Momentum Transport and Flow Organization, University of California, San Diego, California 92093 ; Schmitz, L.; McDonald, D. C.; Estrada, T.; Grcan, . D.; Tynan, G. R.
2013-06-15
Since ITER will operate close to threshold and with limited control, the H ? L back transition is a topic important for machine operations as well as physics. Using a reduced mesoscale model [Miki et al., Phys. Plasmas 19, 092306 (2012)], we investigate ELM-free H ? L back transition dynamics in order to isolate transport physics effects. Model studies indicate that turbulence spreading is the key process which triggers the back transition. The transition involves a feedback loop linking turbulence and profiles. The I-phase appears during the back transition following a slow power ramp down, while fast ramp-downs reveal a single burst of zonal flow during the back transition. The I-phase nucleates at the pedestal shoulder, as this is the site of the residual turbulence in H-mode. Hysteresis in the profile gradient scale length is characterized by the Nusselt number, where Nu=?{sub i,turb}/?{sub i,neo}. Relative hysteresis of temperature gradient vs density gradient is sensitive to the pedestal Prandtl number, where Pr{sub ped}=D{sub ped}/?{sub i,neo}. We expect the H-mode to be somewhat more resilient in density than in temperature.
Gutowski, William J.; Prusa, Joseph M.; Smolarkiewicz, Piotr K.
2012-05-08
This project had goals of advancing the performance capabilities of the numerical general circulation model EULAG and using it to produce a fully operational atmospheric global climate model (AGCM) that can employ either static or dynamic grid stretching for targeted phenomena. The resulting AGCM combined EULAG's advanced dynamics core with the "physics" of the NCAR Community Atmospheric Model (CAM). Effort discussed below shows how we improved model performance and tested both EULAG and the coupled CAM-EULAG in several ways to demonstrate the grid stretching and ability to simulate very well a wide range of scales, that is, multi-scale capability. We leveraged our effort through interaction with an international EULAG community that has collectively developed new features and applications of EULAG, which we exploited for our own work summarized here. Overall, the work contributed to over 40 peer-reviewed publications and over 70 conference/workshop/seminar presentations, many of them invited. 3a. EULAG Advances EULAG is a non-hydrostatic, parallel computational model for all-scale geophysical flows. EULAG's name derives from its two computational options: EULerian (flux form) or semi-LAGrangian (advective form). The model combines nonoscillatory forward-in-time (NFT) numerical algorithms with a robust elliptic Krylov solver. A signature feature of EULAG is that it is formulated in generalized time-dependent curvilinear coordinates. In particular, this enables grid adaptivity. In total, these features give EULAG novel advantages over many existing dynamical cores. For EULAG itself, numerical advances included refining boundary conditions and filters for optimizing model performance in polar regions. We also added flexibility to the model's underlying formulation, allowing it to work with the pseudo-compressible equation set of Durran in addition to EULAG's standard anelastic formulation. Work in collaboration with others also extended the demonstrated range of
Cady, C.M.; Chen, S.R.; Gray, G.T. III
1996-08-23
The objective of this study was to characterize the dynamic mechanical properties of four different structural sheet steels used in automobile manufacture. The analysis of a drawing quality, special killed (DQSK) mild steel; high strength, low alloy (HSLA) steel; interstitial free (IF); and a high strength steel (M-190) have been completed. In addition to the true stress-true strain data, coefficients for the Johnson-Cook, Zerilli-Armstrong, and Mechanical Threshold Stress constitutive models have been determined from the mechanical test results at various strain rates and temperatures and are summarized. Compression, tensile, and biaxial bulge tests and low (below 0.1/s) strain rate tests were completed for all four steels. From these test results it was determined to proceed with the material modeling optimization using the through thickness compression results. Compression tests at higher strain rates and temperatures were also conducted and analyzed for all the steels. Constitutive model fits were generated from the experimental data. This report provides a compilation of information generated from mechanical tests, the fitting parameters for each of the constitutive models, and an index and description of data files.
Dyson, Brian; Chang, N.-B. . E-mail: nchang@even.tamuk.edu
2005-07-01
Both planning and design of municipal solid waste management systems require accurate prediction of solid waste generation. Yet achieving the anticipated prediction accuracy with regard to the generation trends facing many fast-growing regions is quite challenging. The lack of complete historical records of solid waste quantity and quality due to insufficient budget and unavailable management capacity has resulted in a situation that makes the long-term system planning and/or short-term expansion programs intangible. To effectively handle these problems based on limited data samples, a new analytical approach capable of addressing socioeconomic and environmental situations must be developed and applied for fulfilling the prediction analysis of solid waste generation with reasonable accuracy. This study presents a new approach - system dynamics modeling - for the prediction of solid waste generation in a fast-growing urban area based on a set of limited samples. To address the impact on sustainable development city wide, the practical implementation was assessed by a case study in the city of San Antonio, Texas (USA). This area is becoming one of the fastest-growing regions in North America due to the economic impact of the North American Free Trade Agreement (NAFTA). The analysis presents various trends of solid waste generation associated with five different solid waste generation models using a system dynamics simulation tool - Stella[reg]. Research findings clearly indicate that such a new forecasting approach may cover a variety of possible causative models and track inevitable uncertainties down when traditional statistical least-squares regression methods are unable to handle such issues.
A NEW DYNAMICAL MODEL FOR THE BLACK HOLE BINARY LMC X-1
Orosz, Jerome A.; Steeghs, Danny; McClintock, Jeffrey E. E-mail: D.T.H.Steeghs@warwick.ac.uk
2009-05-20
We present a dynamical model of the high mass X-ray binary LMC X-1 based on high-resolution optical spectroscopy and extensive optical and near-infrared photometry. From our new optical data we find an orbital period of P = 3.90917 {+-} 0.00005 days. We present a refined analysis of the All Sky Monitor data from RXTE and find an X-ray period of P = 3.9094 {+-} 0.0008 days, which is consistent with the optical period. A simple model of Thomson scattering in the stellar wind can account for the modulation seen in the X-ray light curves. The V - K color of the star (1.17 {+-} 0.05) implies A{sub V} = 2.28 {+-} 0.06, which is much larger than previously assumed. For the secondary star, we measure a radius of R {sub 2} = 17.0 {+-} 0.8 R {sub sun} and a projected rotational velocity of V {sub rot}sin i = 129.9 {+-} 2.2 km s{sup -1}. Using these measured properties to constrain the dynamical model, we find an inclination of i = 36.{sup 0}38 {+-} 1.{sup 0}92, a secondary star mass of M {sub 2} = 31.79 {+-} 3.48 M {sub sun}, and a black hole mass of 10.91 {+-} 1.41 M {sub sun}. The present location of the secondary star in a temperature-luminosity diagram is consistent with that of a star with an initial mass of 35 M {sub sun} that is 5 Myr past the zero-age main sequence. The star nearly fills its Roche lobe ({approx}90% or more), and owing to the rapid change in radius with time in its present evolutionary state, it will encounter its Roche lobe and begin rapid and possibly unstable mass transfer on a timescale of a few hundred thousand years.
Dynamic optimization model of energy related economic planning and development for the Navajo nation
Beladi, S.A.
1983-01-01
The Navajo reservation located in portions of Arizona, New Mexico and Utah is rich in low sulfur coal deposits, ideal for strip mining operation. The Navajo Nation has been leasing the mineral resources to non-Indian enterprises for purposes of extraction. Since the early 1950s the Navajo Nation has entered into extensive coal leases with several large companies and utilities. Contracts have committed huge quantities of Navajo coal for mining. This research was directed to evaluate the shadow prices of Navajo coal and identify optimal coal extraction. An economic model of coal resource extraction over time was structured within an optimal control theory framework. The control problem was formulated as a discrete dynamic optimization problem. A comparison of the shadow prices of coal deposits derived from the dynamic model with the royalty payments the tribe receives on the basis of the present long-term lease contracts indicates that, in most cases, the tribe is paid considerably less than the amount of royalty projected by the model. Part of these discrepancies may be explained in terms of the low coal demand condition at the time of leasing and due to greater uncertainties with respect to the geologic information and other risks associated with mining operations. However, changes in the demand for coal with rigidly fixed terms of royalty rates will lead to non-optimal extraction of coal. A corrective tax scheme is suggested on the basis of the results of this research. The proposed tax per unit of coal shipped from a site is the difference between the shadow price and the present royalty rate. The estimated tax rates over time are derived.
Narashimhan, T.N.; White, A.F.; Tokunaga, T.
1986-12-01
At Riverton, Wyoming, low pH process waters from an abandoned uranium mill tailings pile have been infiltrating into and contaminating the shallow water table aquifer. The contamination process has been governed by transient infiltration rates, saturated-unsaturated flow, as well as transient chemical reactions between the many chemical species present in the mixing waters and the sediments. In the first part of this two-part series the authors presented field data as well as an interpretation based on a static mixing models. As an upper bound, the authors estimated that 1.7% of the tailings water had mixed with the native groundwater. In the present work they present the results of numerical investigation of the dynamic mixing process. The model, DYNAMIX (DYNamic MIXing), couples a chemical speciation algorithm, PHREEQE, with a modified form of the transport algorithm, TRUMP, specifically designed to handle the simultaneous migration of several chemical constituents. The overall problem of simulating the evolution and migration of the contaminant plume was divided into three sub problems that were solved in sequential stages. These were the infiltration problem, the reactive mixing problem, and the plume-migration problem. The results of the application agree reasonably with the detailed field data. The methodology developed in the present study demonstrates the feasibility of analyzing the evolution of natural hydrogeochemical systems through a coupled analysis of transient fluid flow as well as chemical reactions. It seems worthwhile to devote further effort toward improving the physicochemical capabilities of the model as well as to enhance its computational efficiency.
Kolesnikov, R.A.; Krommes, J.A.
2005-09-22
The collisionless limit of the transition to ion-temperature-gradient-driven plasma turbulence is considered with a dynamical-systems approach. The importance of systematic analysis for understanding the differences in the bifurcations and dynamics of linearly damped and undamped systems is emphasized. A model with ten degrees of freedom is studied as a concrete example. A four-dimensional center manifold (CM) is analyzed, and fixed points of its dynamics are identified and used to predict a ''Dimits shift'' of the threshold for turbulence due to the excitation of zonal flows. The exact value of that shift in terms of physical parameters is established for the model; the effects of higher-order truncations on the dynamics are noted. Multiple-scale analysis of the CM equations is used to discuss possible effects of modulational instability on scenarios for the transition to turbulence in both collisional and collisionless cases.
Shankaran, Harish; Zhang, Yi; Chrisler, William B.; Ewald, Jonathan A.; Wiley, H. S.; Resat, Haluk
2012-10-02
The epidermal growth factor receptor (EGFR) belongs to the ErbB family of receptor tyrosine kinases, and controls a diverse set of cellular responses relevant to development and tumorigenesis. ErbB activation is a complex process involving receptor-ligand binding, receptor dimerization, phosphorylation, and trafficking (internalization, recycling and degradation), which together dictate the spatio-temporal distribution of active receptors within the cell. The ability to predict this distribution, and elucidation of the factors regulating it, would help to establish a mechanistic link between ErbB expression levels and the cellular response. Towards this end, we constructed mathematical models for deconvolving the contributions of receptor dimerization and phosphorylation to EGFR activation, and to examine the dependence of these processes on sub-cellular location. We collected experimental datasets for EGFR activation dynamics in human mammary epithelial cells, with the specific goal of model parameterization, and used the data to estimate parameters for several alternate models. Model-based analysis indicated that: 1) signal termination via receptor dephosphorylation in late endosomes, prior to degradation, is an important component of the response, 2) less than 40% of the receptors in the cell are phosphorylated at any given time, even at saturating ligand doses, and 3) receptor dephosphorylation rates at the cell surface and early endosomes are comparable. We validated the last finding by measuring EGFR dephosphorylation rates at various times following ligand addition both in whole cells, and in endosomes using ELISAs and fluorescent imaging. Overall, our results provide important information on how EGFR phosphorylation levels are regulated within cells. Further, the mathematical model described here can be extended to determine receptor dimer abundances in cells co-expressing various levels of ErbB receptors. This study demonstrates that an iterative cycle of
Direct measurement of the alpha-epsilon transition stress and kinetics for shocked iron
Jensen, Brian J; Gray, Ill, George T; Hixson, Robert S
2009-01-01
Iron undergoes a polymorphic phase transformation from alpha phase (bcc) to the epsilon phase (hcp) when compressed to stresses exceeding 13 CPa. Bccause the epsilon phase is denser than the alpha phase, a single shock wave is unstable and breaks up into an elastic wave, a plastic wave, and a phase transition wave. Examination of this structured wave coupled with various phase transformation models has been used to indirectly examine the transition kinetics. Recently, multimillion atom simulations (molecular dynamics) have been used to examine the shock-induced transition in single crystal iron illustrating an orientation dependence of the transition stress, mechanisms, and kinetics. The objective of the current work was to perform plate impact experiments to examine the shock-response of polycrystalline and single crystal iron with nanosecond resolution for impact stresses spanning the {alpha} - {epsilon} transition. The current data reveal an orientation dependence of the transition stress coupled with a transition time that is nonlinearly dependent on the impact stress with a duration ranging from picoseconds to hundreds of nanoseconds. The higher transition stress for iron[100] is in agreement with the predictions from MD calculations that describe an orientation dependence of the transition stress. However, MD calculations do not capture the complexity of the continuum states achieved or the transition kinetics. Further results and implications are discussed in this paper.
Chialvo, Ariel A; Vlcek, Lukas; Cummings, Peter
2015-01-01
We studied the link between the water-mediated (tensile or compressive) strain-driven hydration free energy changes in the association process involving finite-size graphene surfaces, the resulting water-graphene interfacial behavior, and the combined effect of surface strain and fluid confinement on the thermodynamic response functions and the dynamics of water. We found that either small surface corrugation (compressive strain) or surface stretching (tensile strain) is able to enhance significantly the water-graphene hydrophobicity relative to that of the unstrained surface, an effect that exacerbates the confinement impact on the isothermal compressibility and isobaric thermal expansivity of confined water, as well as on the slowing down of its dynamics that gives rise to anomalous diffusivity.
Chialvo, Ariel A.; Vlcek, Lukas; Cummings, Peter T.
2015-01-01
We studied the link between the water-mediated (tensile or compressive) strain-driven hydration free energy changes in the association process involving finite-size graphene surfaces, the resulting water-graphene interfacial behavior, and the combined effect of surface strain and fluid confinement on the thermodynamic response functions and the dynamics of water. In this study, we found that either small surface corrugation (compressive strain) or surface stretching (tensile strain) is able to enhance significantly the water-graphene hydrophobicity relative to that of the unstrained surface, an effect that exacerbates the confinement impact on the isothermal compressibility and isobaric thermal expansivity of confined water, as wellmore » as on the slowing down of its dynamics that gives rise to anomalous diffusivity.« less
Chialvo, Ariel A.; Vlcek, Lukas; Cummings, Peter T.
2015-01-01
We studied the link between the water-mediated (tensile or compressive) strain-driven hydration free energy changes in the association process involving finite-size graphene surfaces, the resulting water-graphene interfacial behavior, and the combined effect of surface strain and fluid confinement on the thermodynamic response functions and the dynamics of water. In this study, we found that either small surface corrugation (compressive strain) or surface stretching (tensile strain) is able to enhance significantly the water-graphene hydrophobicity relative to that of the unstrained surface, an effect that exacerbates the confinement impact on the isothermal compressibility and isobaric thermal expansivity of confined water, as well as on the slowing down of its dynamics that gives rise to anomalous diffusivity.
Chialvo, Ariel A; Vlcek, Lukas; Cummings, Peter
2015-01-01
We studied the link between the water-mediated (tensile or compressive) strain-driven hydration free energy changes in the association process involving finite-size graphene surfaces, the resulting water-graphene interfacial behavior, and the combined effect of surface strain and fluid confinement on the thermodynamic response functions and the dynamics of water. We found that either small surface corrugation (compressive strain) or surface stretching (tensile strain) is able to enhance significantly the water-graphene hydrophobicity relative to that of the unstrained surface, an effect that exacerbates the confinement impact on the isothermal compressibility and isobaric thermal expansivity of confined water, as well as on themoreslowing down of its dynamics that gives rise to anomalous diffusivity.less
Preserving Lagrangian Structure in Nonlinear Model Reduction with Application to Structural Dynamics
Carlberg, Kevin; Tuminaro, Ray; Boggs, Paul
2015-03-11
Our work proposes a model-reduction methodology that preserves Lagrangian structure and achieves computational efficiency in the presence of high-order nonlinearities and arbitrary parameter dependence. As such, the resulting reduced-order model retains key properties such as energy conservation and symplectic time-evolution maps. We focus on parameterized simple mechanical systems subjected to Rayleigh damping and external forces, and consider an application to nonlinear structural dynamics. To preserve structure, the method first approximates the system's “Lagrangian ingredients''---the Riemannian metric, the potential-energy function, the dissipation function, and the external force---and subsequently derives reduced-order equations of motion by applying the (forced) Euler--Lagrange equation with thesemore » quantities. Moreover, from the algebraic perspective, key contributions include two efficient techniques for approximating parameterized reduced matrices while preserving symmetry and positive definiteness: matrix gappy proper orthogonal decomposition and reduced-basis sparsification. Our results for a parameterized truss-structure problem demonstrate the practical importance of preserving Lagrangian structure and illustrate the proposed method's merits: it reduces computation time while maintaining high accuracy and stability, in contrast to existing nonlinear model-reduction techniques that do not preserve structure.« less
Chandrasekhar Potluri,; Madhavi Anugolu; Marco P. Schoen; D. Subbaram Naidu
2013-08-01
In this work, an array of three surface Electrography (sEMG) sensors are used to acquired muscle extension and contraction signals for 18 healthy test subjects. The skeletal muscle force is estimated using the acquired sEMG signals and a Non-linear Wiener Hammerstein model, relating the two signals in a dynamic fashion. The model is obtained from using System Identification (SI) algorithm. The obtained force models for each sensor are fused using a proposed fuzzy logic concept with the intent to improve the force estimation accuracy and resilience to sensor failure or misalignment. For the fuzzy logic inference system, the sEMG entropy, the relative error, and the correlation of the force signals are considered for defining the membership functions. The proposed fusion algorithm yields an average of 92.49% correlation between the actual force and the overall estimated force output. In addition, the proposed fusionbased approach is implemented on a test platform. Experiments indicate an improvement in finger/hand force estimation.
Shock dynamics of phase diagrams
Moro, Antonio
2014-04-15
A thermodynamic phase transition denotes a drastic change of state of a physical system due to a continuous change of thermodynamic variables, as for instance pressure and temperature. The classical van der Waals equation of state is the simplest model that predicts the occurrence of a critical point associated with the gasliquid phase transition. Nevertheless, below the critical temperature theoretical predictions of the van der Waals theory significantly depart from the observed physical behaviour. We develop a novel approach to classical thermodynamics based on the solution of Maxwell relations for a generalised family of nonlocal entropy functions. This theory provides an exact mathematical description of discontinuities of the order parameter within the phase transition region, it explains the universal form of the equations of state and the occurrence of triple points in terms of the dynamics of nonlinear shock wave fronts. -- Highlights: A new generalisation of van der Waals equation of state. Description of phase transitions in terms of shock dynamics of state curves. Proof of the universality of equations of state for a general class of models. Interpretation of triple points as confluence of classical shock waves. Correspondence table between thermodynamics and nonlinear conservation laws.
Modelling of arc jet plasma flow in transitional regime by Navier Stokes and state-to-state coupling
Alexandrova, T.; Izrar, B.; Lino da Silva, M.; Dudeck, M.
2005-05-16
The combination of 2D Navier-Stokes and state-to-state approaches has been used to describe the air plasma flow in an arc-jet. The gas dynamic parameters were calculated in Navier-Stokes approximation in a steady state description without chemical reaction and vibrational exchanges. And then, the set of equations of vibrational level densities and atomic species densities was locally solved. Experimental validations have been performed.
Wind Turbine Modeling for Computational Fluid Dynamics: December 2010 - December 2012
Tossas, L. A. M.; Leonardi, S.
2013-07-01
With the shortage of fossil fuel and the increasing environmental awareness, wind energy is becoming more and more important. As the market for wind energy grows, wind turbines and wind farms are becoming larger. Current utility-scale turbines extend a significant distance into the atmospheric boundary layer. Therefore, the interaction between the atmospheric boundary layer and the turbines and their wakes needs to be better understood. The turbulent wakes of upstream turbines affect the flow field of the turbines behind them, decreasing power production and increasing mechanical loading. With a better understanding of this type of flow, wind farm developers could plan better-performing, less maintenance-intensive wind farms. Simulating this flow using computational fluid dynamics is one important way to gain a better understanding of wind farm flows. In this study, we compare the performance of actuator disc and actuator line models in producing wind turbine wakes and the wake-turbine interaction between multiple turbines. We also examine parameters that affect the performance of these models, such as grid resolution, the use of a tip-loss correction, and the way in which the turbine force is projected onto the flow field.
Modelling on dynamics properties of a stationary argon cascaded arc plasma flows
Wei, G. D.; Qi, X.; Yang, L.
2014-03-15
The gas dynamics properties of a stationary arc plasma flows are studied through the numerical simulations. A two dimensional axis-symmetric turbulent magneto-hydrodynamic plasma model is developed with the commercial code ANSYS FLUENT. The reliable ?-? model is used to account for turbulence. In this paper, the plasma is assumed to be a fluid following NavierStokes equations, respecting local thermodynamic equilibrium, and described by only one temperature. Distributions of the pressure, velocity, temperature, density, and electric potential inside of thus cascaded arc are obtained for an arc current density of 10{sup 6}?A/m{sup 2}. The pressure inside the arc varies from 10{sup 5}?Pa to 100?Pa. The temperature at the arc axis can reach as high as 13?600?K. The electric potential drops uniformly along the axis with a magnitude of 160?V. In addition, distributions of the sonic velocity and Mach number are shown to describe supersonic behavior of thus cascaded arc, which have a good agreement with the analytical formula.
Emery, V.J.; Kivelson, S.A.
1993-12-31
In the past few years there has been a resurgence of interest in dynamical impurity problems, as a result of developments in the theory of correlated electron systems. The general dynamical impurity problem is a set of conduction electrons interacting with an impurity which has internal degrees of freedom. The simplest and earliest example, the Kondo problem, has attracted interest since the mid-sixties not only because of its physical importance but also as an example of a model displaying logarithmic divergences order by order in perturbation theory. It provided one of the earliest applications of the renormalization group method, which is designed to deal with just such a situation. As we shall see, the antiferromagnetic Kondo model is controlled by a strong-coupling fixed point, and the essence of the renormalization group solution is to carry out the global renormalization numerically starting from the original (weak-coupling) Hamiltonian. In these lectures, we shall describe an alternative route in which we identify an exactly solvable model which renormalizes to the same fixed point as the original dynamical impurity problem. This approach is akin to determining the critical behavior at a second order phase transition point by solving any model in a given universality class.
The earliest events in protein folding: Helix dynamics in proteins and model peptides
Dyer, R.B.; Williams, S.; Woodruff, W.H. [Los Alamos National Lab., NM (United States)] [and others
1996-12-31
The earliest events in protein folding are critically important in determining the folding pathway, but have proved difficult to study by conventional approaches. We have developed new rapid initiation methods and structure-specific probes to interrogate the earliest events of protein folding. Our focus is the pathways. Folding or unfolding reactions are initiated on a fast timescale (10 ns) using a laser induced temperature jump (15 C) and probed with time-resolved infrared spectroscopy. We obtained the kinetics of the helix-coil transition for a model 21-residue peptide. The observed rate constant k{sub obs} = k{sub f} + k{sub u} for reversible kinetics; from the observed rate (6 x 10{sup 6} s{sup -1}) and the equilibrium constant favoring folding of 7.5 at 27 C, we calculate a folding lifetime of 180 ns and an unfolding lifetime of 1.4 {mu}s. The {open_quotes}molten globule{close_quotes} form of apomyoglobin (horse, pH*3, 0.15M NaCl) shows similar kinetics for helix that is unconstrained by tertiary structure (helix with an unusually low Amide I frequency, near 1633 cm{sup -1}). In {open_quotes}native{close_quotes} apomyoglobin (horse, pH*5.3, 10 mM NaCl) two very different rates (45 ns and 70 {mu}s) are observed and we infer that a third occurs on a timescales inaccessible to our experiment (> 1 ms). We suggest that the slower processes are due to helix formation that is rate-limited by the formation of tertiary structure.
Yuan Hongping; Chini, Abdol R.; Lu Yujie; Shen Liyin
2012-03-15
Highlights: Black-Right-Pointing-Pointer We proposes a model for projecting C and D waste reduction of construction projects. Black-Right-Pointing-Pointer The model can simulate effects of various management strategies on waste reduction. Black-Right-Pointing-Pointer The model integrates all essential variables that affect C and D waste reduction. Black-Right-Pointing-Pointer By using the model, best strategies could be identified before being implemented. - Abstract: During the past few decades, construction and demolition (C and D) waste has received increasing attention from construction practitioners and researchers worldwide. A plethora of research regarding C and D waste management has been published in various academic journals. However, it has been determined that existing studies with respect to C and D waste reduction are mainly carried out from a static perspective, without considering the dynamic and interdependent nature of the whole waste reduction system. This might lead to misunderstanding about the actual effect of implementing any waste reduction strategies. Therefore, this research proposes a model that can serve as a decision support tool for projecting C and D waste reduction in line with the waste management situation of a given construction project, and more importantly, as a platform for simulating effects of various management strategies on C and D waste reduction. The research is conducted using system dynamics methodology, which is a systematic approach that deals with the complexity - interrelationships and dynamics - of any social, economic and managerial system. The dynamic model integrates major variables that affect C and D waste reduction. In this paper, seven causal loop diagrams that can deepen understanding about the feedback relationships underlying C and D waste reduction system are firstly presented. Then a stock-flow diagram is formulated by using software for system dynamics modeling. Finally, a case study is used to
William J. Gutowski; Joseph M. Prusa, Piotr K. Smolarkiewicz
2012-04-09
This project had goals of advancing the performance capabilities of the numerical general circulation model EULAG and using it to produce a fully operational atmospheric global climate model (AGCM) that can employ either static or dynamic grid stretching for targeted phenomena. The resulting AGCM combined EULAG's advanced dynamics core with the 'physics' of the NCAR Community Atmospheric Model (CAM). Effort discussed below shows how we improved model performance and tested both EULAG and the coupled CAM-EULAG in several ways to demonstrate the grid stretching and ability to simulate very well a wide range of scales, that is, multi-scale capability. We leveraged our effort through interaction with an international EULAG community that has collectively developed new features and applications of EULAG, which we exploited for our own work summarized here. Overall, the work contributed to over 40 peer-reviewed publications and over 70 conference/workshop/seminar presentations, many of them invited.
Zuo, Wangda; Chen, Qingyan
2011-06-01
To design a healthy indoor environment, it is important to study airborne particle distribution indoors. As an intermediate model between multizone models and computational fluid dynamics (CFD), a fast fluid dynamics (FFD) model can be used to provide temporal and spatial information of particle dispersion in real time. This study evaluated the accuracy of the FFD for predicting transportation of particles with low Stokes number in a duct and in a room with mixed convection. The evaluation was to compare the numerical results calculated by the FFD with the corresponding experimental data and the results obtained by the CFD. The comparison showed that the FFD could capture major pattern of particle dispersion, which is missed in models with well-mixed assumptions. Although the FFD was less accurate than the CFD partially due to its simplification in numeric schemes, it was 53 times faster than the CFD.
An industry-validated competency model is an excellent tool for identifying the skills needed to succeed in a particular job, developing curricula to teach them, and benchmarking their attainment. Particularly valuable in dynamic industries like solar energy, a competency framework is critical to any training program attempting to advance lower-skilled workers into navigable career pathways, or transition higher skilled workers into new industry sectors.
Development of Site Transition Plan, Use of the Site Transition...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Site Transition Plan, Use of the Site Transition Framework, and Terms and Conditions for Site Transition Development of Site Transition Plan, Use of the Site Transition Framework, ...
Shell transitions between metastable states of Yukawa balls
Kaeding, S.; Melzer, A.; Block, D.; Piel, A.; Kaehlert, H.; Ludwig, P.; Bonitz, M.
2008-07-15
Spherical dust clusters composed of several concentric shells are experimentally investigated with particular interest on transitions between different configurations and transitions of particles between different shells. Transitions between different ground and metastable configurations are frequently observed. The experimental analysis allows us to derive the energy differences of different configurations from particles traveling between shells. The observed transitions and transition probabilities are compared to molecular dynamics simulations.
Quantum diffusion dynamics in nonlinear systems: A modified kicked-rotor model
Gong Jiangbin [Department of Physics and Centre of Computational Science and Engineering, National University of Singapore, 117542 (Singapore); Wang Jiao [Temasek Laboratories and Beijing-Hong Kong-Singapore Joint Center for Nonlinear and Complex Systems (Singapore), National University of Singapore, 117542 (Singapore)
2007-09-15
Using a simple method analogous to a quantum rephasing technique, a simple modification to a paradigm of classical and quantum chaos is proposed. The interesting quantum maps thus obtained display remarkably rich quantum dynamics. Emphasis is placed on the destruction of dynamical localization without breaking periodicity, unbounded quantum anomalous diffusion in integrable systems, and transient dynamical localization. Experimental realizations of this work are also discussed.
Quasi-static and dynamic responses of advanced high strength steels: Experiments and modeling
Khan, Akhtar; Baig, Muneer; Choi, Shi Hoon; Yang, Hoe Seok; Sun, Xin
2012-03-01
Measured responses of advanced high strength steels (AHSS) and their tailor welded blanks (TWBs), over a wide range of strain-rates (10*4 to 103 s*1) are presented. The steels investigated include transformation induced plasticity (TRIP), dual phase (DP), and drawing quality (DQ) steels. The TWBs include DQ-DQ and DP-DP laser welds. A tensile split Hopkinson pressure bar (SHPB) was used for the dynamic experiments. AHSS and their TWB's were found to exhibit positive strain-rate sensitivity. The Khan-Huang-Liang (KHL) constitutive model is shown to correlate and predict the observed responses reasonably well. Micro-texture characterization of DQ steels, DQ-DQ and DP-DP laser welds were performed to investigate the effect of strain-rate on texture evolution of these materials. Electron backscatter diffraction (EBSD) technique was used to analyze the micro-texture evolution and kernel average misorientation (KAM) map. Measurement of micro-hardness profile across the cross section of tensile samples was conducted to understand the effect of initial microstructure on ductility of laser weld samples.
A Numerical Model For The Dynamics Of Pyroclastic Flows At Galeras...
Open Energy Information (Open El) [EERE & EIA]
with the time; (2) dynamic pressure change; and (3) particle concentration along the computer domain from the eruption to the impact with a topographic barrier located more than...
Nopharatana, Annop; Pullammanappallil, Pratap C.; Clarke, William P.
2007-07-01
A series of batch, slurry anaerobic digestion experiments were performed where the soluble and insoluble fractions, and unwashed MSW were separately digested in a 200 l stirred stainless steel vessel at a pH of 7.2 and a temperature of 38 deg. C. It was found that 7% of the total MSW COD was readily soluble, of which 80% was converted to biogas; 50% of the insoluble fraction was solubilised, of this only 80% was converted to biogas. The rate of digesting the insoluble fraction was about four times slower than the rate of digesting the soluble fraction; 48% of the total COD was converted to biogas and 40% of the total nitrogen was converted to ammonia. Soluble and insoluble fractions were broken down simultaneously. The minimum time to convert 95% of the degradable fraction to biogas was 20 days. The lag phase for the degradation of insoluble fraction of MSW can be overcome by acclimatising the culture with the soluble fraction. The rate of digestion and the methane yield was not affected by particle size (within the range of 2-50 mm). A dynamic model was developed to describe batch digestion of MSW. The parameters of the model were estimated using data from the separate digestion of soluble and insoluble fractions and validated against data from the digestion of unwashed MSW. Trends in the specific aceticlastic and formate-utilising methanogenic activity were used to estimate initial methanogenic biomass concentration and bacterial death rate coefficient. The kinetics of hydrolysis of insoluble fraction could be adequately described by a Contois equation and the kinetics of acidogenesis, and aceticlastic and hydrogen utilising methanogenesis by Monod equations.
State-of-the-art review of computational fluid dynamics modeling for fluid-solids systems
Lyczkowski, R.W.; Bouillard, J.X.; Ding, J.; Chang, S.L.; Burge, S.W.
1994-05-12
As the result of 15 years of research (50 staff years of effort) Argonne National Laboratory (ANL), through its involvement in fluidized-bed combustion, magnetohydrodynamics, and a variety of environmental programs, has produced extensive computational fluid dynamics (CFD) software and models to predict the multiphase hydrodynamic and reactive behavior of fluid-solids motions and interactions in complex fluidized-bed reactors (FBRS) and slurry systems. This has resulted in the FLUFIX, IRF, and SLUFIX computer programs. These programs are based on fluid-solids hydrodynamic models and can predict information important to the designer of atmospheric or pressurized bubbling and circulating FBR, fluid catalytic cracking (FCC) and slurry units to guarantee optimum efficiency with minimum release of pollutants into the environment. This latter issue will become of paramount importance with the enactment of the Clean Air Act Amendment (CAAA) of 1995. Solids motion is also the key to understanding erosion processes. Erosion rates in FBRs and pneumatic and slurry components are computed by ANL`s EROSION code to predict the potential metal wastage of FBR walls, intervals, feed distributors, and cyclones. Only the FLUFIX and IRF codes will be reviewed in the paper together with highlights of the validations because of length limitations. It is envisioned that one day, these codes with user-friendly pre and post-processor software and tailored for massively parallel multiprocessor shared memory computational platforms will be used by industry and researchers to assist in reducing and/or eliminating the environmental and economic barriers which limit full consideration of coal, shale and biomass as energy sources, to retain energy security, and to remediate waste and ecological problems.
E1 and E3 transition rates in the sdf-IBA
Zamfir, N.V. ||
1994-11-01
The E1 and E3 transition operators in the sdf-IBA model are discussed. An effective E1 operator containing one- and two-body terms explains very well the E1 data in transitional and rotational nuclei. The E1 parameters for rotational nuclei are obtained by imposing a constraint on the IBA model namely, the validity of Alaga rules for ``pure K`` states. The systematic behavior of the octupole strength is well reproduced using a one-body octupole operator. The anomalously large fragmentation of the low-energy octupole strength in non-rotational nuclei is shown to be a signature of the O(6) dynamical symmetry.
Solid-solid phase transition measurements in iron
Schwartz, Cynthia Louise
2010-01-01
Previously, dynamic experiments on iron have observed a non-zero transition time and width in the solid-solid {alpha}-{var_epsilon} phase transition. Using Proton Radiography at the Los Alamos Neutron Science Center, we have performed plate impact experiments on iron to further study the {alpha}-{var_epsilon} phase transition which occurs at 13GPa. A 40mm bore powder gun was coupled to a proton radiography beam line and imaging system and synchronized to the impact of the projectile on the target sample with the proton beam pattern. A typical experimental configuration for the iron study, as shown below in 3 color-enhanced radiographs, is a 40mm diameter aluminum sabot impacting a 40mm diameter of polycrystalline ARMCO iron. The iron is backed by a sapphire optical window for velocimetry measurements. The aluminum flyer on the left of the iron is barely visible for visual display purposes. Direct density jumps were measured which corresponded to calculations to within 1% using a Wondy mUlti-phase equation of state model. In addition, shock velocities were measured using an edge fitting technique and followed that edge movement from radiograph to radiograph, where radiographs are separated in time by 500 ns. Preliminary measurements give a shock velocity (P1 wave) of 5.251 km/s. The projectile velocity was 0.725 km/s which translate to a peak stress of 17.5 GPa. Assuming the P1 wave is instantaneous, we are able to calibrate the chromatic, motion, object and camera blur by measuring the width of the P1 wave. This approximation works in this case since each of the two density jumps are small compared to the density of the object. Subtracting the measured width of the P1 wave in quadrature from the width of the P2 wave gives a preliminary measurement of the transition length of 265 {mu}m. Therefore, a preliminary measured phase transition relaxation time {tau} = transition length/u{sub s} = 265 {mu}m/5.251 km/s = 50 ns. Both Boettger and Jensen conclude that the
McCutchan, E. A.; Bonatsos, Dennis; Zamfir, N. V.
2006-09-15
The parameter independent (up to overall scale factors) predictions of the X(5)-{beta}{sup 2}, X(5)-{beta}{sup 4}, and X(3) models, which are variants of the X(5) critical point symmetry developed within the framework of the geometric collective model, are compared to two-parameter calculations in the framework of the interacting boson approximation (IBA) model. The results show that these geometric models coincide with IBA parameters consistent with the shape/phase-transition region of the IBA for boson numbers of physical interest (close to 10). Nuclei within the rare-earth region and select Os and Pt isotopes are identified as good examples of X(3), X(5)-{beta}{sup 2}, and X(5)-{beta}{sup 4} behavior.
McCutchan, E. A. Bonatsos, D. Zamfir, N. V.
2007-08-15
The parameter-independent (up to overall scale factors) predictions of the X(5)-{beta}{sup 2},X(5)-{beta}{sup 4}, and X(3) models, which are variants of the X(5) critical point symmetry developed within the framework of the geometric collective model, are compared to two-parameter calculations in the framework of the interacting boson approximation (IBA) model. The results show that these geometric models coincide with IBA parameters consistent with the phase/shape transition region of the IBA for boson numbers of physical interest (close to 10). {sup 186}Pt and {sup 172}Os are identified as good examples of X(3), while {sup 146}Ce, {sup 174}Os, and {sup 158}Er, {sup 176}Os are identified as good examples of X(5)-{beta}{sub 2} and X(5)-{beta}{sup 4} behavior, respectively.
Kollikkathara, Naushad; Feng Huan; Yu Danlin
2010-11-15
As planning for sustainable municipal solid waste management has to address several inter-connected issues such as landfill capacity, environmental impacts and financial expenditure, it becomes increasingly necessary to understand the dynamic nature of their interactions. A system dynamics approach designed here attempts to address some of these issues by fitting a model framework for Newark urban region in the US, and running a forecast simulation. The dynamic system developed in this study incorporates the complexity of the waste generation and management process to some extent which is achieved through a combination of simpler sub-processes that are linked together to form a whole. The impact of decision options on the generation of waste in the city, on the remaining landfill capacity of the state, and on the economic cost or benefit actualized by different waste processing options are explored through this approach, providing valuable insights into the urban waste-management process.
Harrison, Alan K; Shashkov, Mikhail J; Fung, Jimmy; Canfield, Thomas R; Kamm, James R
2010-10-14
We have extended the Sub-Scale Dynamics (SSD) closure model for multi-fluid computational cells. Volume exchange between two materials is based on the interface area and a notional interface translation velocity, which is derived from a linearized Riemann solution. We have extended the model to cells with any number of materials, computing pressure-difference-driven volume and energy exchange as the algebraic sum of pairwise interactions. In multiple dimensions, we rely on interface reconstruction to provide interface areas and orientations, and centroids of material polygons. In order to prevent unphysically large or unmanageably small material volumes, we have used a flux-corrected transport (FCT) approach to limit the pressure-driven part of the volume exchange. We describe the implementation of this model in two dimensions in the FLAG hydrodynamics code. We also report on Lagrangian test calculations, comparing them with others made using a mixed-zone closure model due to Tipton, and with corresponding calculations made with only single-material cells. We find that in some cases, the SSD model more accurately predicts the state of material in mixed cells. By comparing the algebraic forms of both models, we identify similar dependencies on state and dynamical variables, and propose explanations for the apparent higher fidelity of the SSD model.
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scour-tracc-cfd TRACC RESEARCH Computational Fluid Dynamics Computational Structural Mechanics Transportation Systems Modeling Computational Fluid Dynamics Overview of CFD: Video ...
Fuel Cells Technology Transit | Open Energy Information
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Fuel Cells Technology Transit Place: Clearwater, Florida Zip: 33767 Sector: Hydro, Hydrogen Product: Involved in the development and research of energy models on Hydrogen Energy...
Compartment modeling of dynamic brain PETThe impact of scatter corrections on parameter errors
Hggstrm, Ida Karlsson, Mikael; Larsson, Anne; Schmidtlein, C. Ross
2014-11-01
Purpose: The aim of this study was to investigate the effect of scatter and its correction on kinetic parameters in dynamic brain positron emission tomography (PET) tumor imaging. The 2-tissue compartment model was used, and two different reconstruction methods and two scatter correction (SC) schemes were investigated. Methods: The GATE Monte Carlo (MC) software was used to perform 2 15 full PET scan simulations of a voxelized head phantom with inserted tumor regions. The two sets of kinetic parameters of all tissues were chosen to represent the 2-tissue compartment model for the tracer 3?-deoxy-3?-({sup 18}F)fluorothymidine (FLT), and were denoted FLT{sub 1} and FLT{sub 2}. PET data were reconstructed with both 3D filtered back-projection with reprojection (3DRP) and 3D ordered-subset expectation maximization (OSEM). Images including true coincidences with attenuation correction (AC) and true+scattered coincidences with AC and with and without one of two applied SC schemes were reconstructed. Kinetic parameters were estimated by weighted nonlinear least squares fitting of image derived timeactivity curves. Calculated parameters were compared to the true input to the MC simulations. Results: The relative parameter biases for scatter-eliminated data were 15%, 16%, 4%, 30%, 9%, and 7% (FLT{sub 1}) and 13%, 6%, 1%, 46%, 12%, and 8% (FLT{sub 2}) for K{sub 1}, k{sub 2}, k{sub 3}, k{sub 4}, V{sub a}, and K{sub i}, respectively. As expected, SC was essential for most parameters since omitting it increased biases by 10 percentage points on average. SC was not found necessary for the estimation of K{sub i} and k{sub 3}, however. There was no significant difference in parameter biases between the two investigated SC schemes or from parameter biases from scatter-eliminated PET data. Furthermore, neither 3DRP nor OSEM yielded the smallest parameter biases consistently although there was a slight favor for 3DRP which produced less biased k{sub 3} and K{sub i} estimates while
Kinetics of Solid-Solid Phase Transition in Iron (u)
Schwartz, Cynthia, L
2011-01-27
Previously, dynamic experiments on iron have observed a non-zero transition time and width in the solid-solid {alpha}-{var_epsilon} phase transition. Using Proton Radiography at the los Alamos Neutron Science Center, we have performed plate impact experiments on iron to further study the {alpha}-{var_epsilon} phase transition which occurs at 13GPa. A 40mm bore powder gun was coupled to a proton radiography beam line and imaging system and synchronized to the impact of the projectile on the target sample with the proton beam pattern. A typical experimental configuration for the iron study, as shown below in 3 color-enhanced radiographs, is a 40mm diameter aluminum sabot impacting a 40mm diameter of polycrystalline ARMCO iron. The iron is backed by a sapphire optical window for velocimetry measurements. The aluminum flyer on the left of the iron is barely visible for visual display purposes. Direct density jumps were measured which corresponded to calculations to within 1% using a Wondy multi-phase equation of state model. In addition, shock velocities were measured using an edge fitting technique and followed that edge movement from radiograph to radiograph, where rad iographs are separated in time by 500 ns. Preliminary measurements give a shock velocity (P1 wave) of 5.251 km/s. The projectile velocity was 0.725 km/s which translate to a peak stress of 17.5 GPa. Assuming the P1 wave is instantaneous, we are able to calibrate the chromatic, motion, object and camera blur by measuring the width of the P1 wave. This approximation works in this case since each of the two density jumps are small compared to the density of the object. Subtracting the measured width of the P1 wave in quadrature from the width of the P2 wave gives a preliminary measurement of the transition length of 265 {micro}m. Therefore, a preliminary measured phase transition relaxation time {tau} = transition length/u{sub s} = 265 {micro}m/5.251 km/s = 50 ns. Both Boettger1 & Jensen2 conclude that
U.S. Department of Energy (DOE) all webpages (Extended Search)
Tropical Cirrus Cloud Properties and Dynamical Processes Derived from ECMWF Model Output and Ground-Based Measurements Over Nauru Island J. M. Comstock and J. H. Mather Pacific Northwest National Laboratory Richland, Washington C. Jakob Bureau of Meteorology Research Centre Melbourne, Australia Introduction Identifying the mechanisms responsible for the formation of cirrus clouds is important in understanding the role of cirrus in the tropical atmosphere. Thin cirrus clouds near the tropical
Hong, Wei-Li; Torres, Marta E.; Kim, Ji-Hoon; Choi, Jiyoung; Bahk, Jang-Jun
2014-09-01
We present a kinetic model based upon pore water data collected from eight sites drilled during the second Ulleung Basin gas hydrate drilling expedition (UBGH2) in 2010. Three sites were drilled at locations where acoustic chimneys were identified in seismic data, and the rest were drilled on non-chimney (i.e. background) environments. Our model, coupled a comprehensive compositional and isotopic data set, is used to illustrate the different biogeochemical processes at play in those two environments, in terms of reactions around the sulfate-methane-transition-zone (SMTZ). Organic matter decomposition is an important process for production of methane, dissolved inorganic carbon (DIC) and consumption of sulfate in the non-chimney sites, whereas anaerobic oxidation of methane (AOM) dominates both carbon and sulfur cycles in the chimney environment. Different sources of methane mediate AOM in the two settings. Internally produced methane through CO₂ reduction (CR) and methanogenesis fuels AOM in the non-chimney sites, whereas AOM is sustained by methane from external sources in the chimney sites. We also simulate the system evolution from non-chimney to chimney conditions by increasing the bottom methane supply to a non-chimney setting. We show that the higher CH₄ flux leads to a higher microbial activity of AOM, and more organic matter decomposition through methanogenesis. A higher methanogenesis rate and a smaller CR contribution relative to AOM in the chimney sites is responsible for the isotopically light DIC and heavy methane in this environment, relative to the non-chimney sites.
Ke, Xi-song; Department of Microbiology, Haukeland, University Hospital, Bergen ; Li, Wen-cheng; Urological Department, Union Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan 430022 ; Hovland, Randi; Department of Molecular Biology, University of Bergen, Bergen ; Qu, Yi; Liu, Run-hui; McCormack, Emmet; Thorsen, Frits; Olsen, Jan Roger; Molven, Anders; Department of Pathology, Haukeland University Hospital, Bergen ; Kogan-Sakin, Ira; Rotter, Varda; Akslen, Lars A.; Department of Pathology, Haukeland University Hospital, Bergen ; Oyan, Anne Margrete; Department of Microbiology, Haukeland, University Hospital, Bergen ; Kalland, Karl-Henning; Department of Microbiology, Haukeland, University Hospital, Bergen
2011-01-15
Epithelial to mesenchymal transition (EMT) is pivotal in tumor metastasis. Our previous work reported an EMT model based on primary prostate epithelial cells (EP156T) which gave rise to cells with mesenchymal phenotype (EPT1) without malignant transformation. To promote prostate cell transformation, cells were maintained in saturation density cultures to select for cells overriding quiescence. Foci formed repeatedly following around 8 weeks in confluent EPT1 monolayers. Only later passage EPT1, but not EP156T cells of any passage, could form foci. Cells isolated from the foci were named EPT2 and formed robust colonies in soft agar, a malignant feature present neither in EP156T nor in EPT1 cells. EPT2 cells showed additional malignant traits in vitro, including higher ability to proliferate following confluence, higher resistance to apoptosis and lower dependence on exogenous growth factors than EP156T and EPT1 cells. Microarray profiling identified gene sets, many of which belong to cell junction modules, that changed expression from EP156T to EPT1 cells and continued to change from EPT1 to EPT2 cells. Our findings provide a novel stepwise cell culture model in which EMT emerges independently of transformation and is associated with subsequent accumulation of malignant features in prostate cells. Reprogramming of cell junction modules is involved in both steps.
Skinner, F. K.; Department of Medicine , University of Toronto, 200 Elizabeth Street, Toronto, Ontario M5G 2C4; Department of Physiology, University of Toronto Medical Sciences Building, 3rd Floor, 1 King's College Circle, Toronto, Ontario M5S 1A8 ; Ferguson, K. A.; Department of Physiology, University of Toronto Medical Sciences Building, 3rd Floor, 1 King's College Circle, Toronto, Ontario M5S 1A8
2013-12-15
There is an undisputed need and requirement for theoretical and computational studies in Neuroscience today. Furthermore, it is clear that oscillatory dynamical output from brain networks is representative of various behavioural states, and it is becoming clear that one could consider these outputs as measures of normal and pathological brain states. Although mathematical modeling of oscillatory dynamics in the context of neurological disease exists, it is a highly challenging endeavour because of the many levels of organization in the nervous system. This challenge is coupled with the increasing knowledge of cellular specificity and network dysfunction that is associated with disease. Recently, whole hippocampus in vitro preparations from control animals have been shown to spontaneously express oscillatory activities. In addition, when using preparations derived from animal models of disease, these activities show particular alterations. These preparations present an opportunity to address challenges involved with using models to gain insight because of easier access to simultaneous cellular and network measurements, and pharmacological modulations. We propose that by developing and using models with direct links to experiment at multiple levels, which at least include cellular and microcircuit, a cycling can be set up and used to help us determine critical mechanisms underlying neurological disease. We illustrate our proposal using our previously developed inhibitory network models in the context of these whole hippocampus preparations and show the importance of having direct links at multiple levels.
Bordin, José Rafael; Krott, Leandro B. Barbosa, Marcia C.
2014-10-14
The behavior of a confined spherical symmetric anomalous fluid under high external pressure was studied with Molecular Dynamics simulations. The fluid is modeled by a core-softened potential with two characteristic length scales, which in bulk reproduces the dynamical, thermodynamical, and structural anomalous behavior observed for water and other anomalous fluids. Our findings show that this system has a superdiffusion regime for sufficient high pressure and low temperature. As well, our results indicate that this superdiffusive regime is strongly related with the fluid structural properties and the superdiffusion to diffusion transition is a first order phase transition. We show how the simulation time and statistics are important to obtain the correct dynamical behavior of the confined fluid. Our results are discussed on the basis of the two length scales.
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second...
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report and Appendices Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report and ...
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Third...
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Third Evaluation Report and Appendices Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Third Evaluation Report and ...
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Preliminary...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Preliminary Evaluation Results Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Preliminary Evaluation Results This ...
Alameda-Contra Costa Transit District (AC Transit) Fuel Cell...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report and Appendices Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Third Evaluation Report and ...
Alameda-Contra Costa Transit District Fuel Cell Transit Buses...
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SunLine Transit Agency Hydrogen-Powered Transit Buses: Evaluation Results Update Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report and Appendices
Alameda-Contra Costa Transit District (AC Transit) Fuel Cell...
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Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report and ... Transit (CTTRANSIT) Fuel Cell Transit Bus: Third Evaluation Report and Appendices
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
2009 Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report ... 2009 Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report ...
Synchronized Phasor Data for Analyzing Wind Power Plant Dynamic Behavior and Model Validation
Wan, Y. H.
2013-01-01
The U.S. power industry is undertaking several initiatives that will improve the operations of the power grid. One of those is the implementation of 'wide area measurements' using phasor measurement units (PMUs) to dynamically monitor the operations and the status of the network and provide advanced situational awareness and stability assessment. This project seeks to obtain PMU data from wind power plants and grid reference points and develop software tools to analyze and visualize synchrophasor data for the purpose of better understanding wind power plant dynamic behaviors under normal and contingency conditions.
Grotjahn, Richard; Black, Robert; Leung, Ruby; Wehner, Michael F.; Barlow, Mathew; Bosilovich, Michael; Gershunov, Alexander; Gutowski, Jr., William J.; Gyakum, John R.; Katz, Richard W.; Lee, Yun -Young; Lim, Young -Kwon; Prabhat, -
2015-05-22
This paper reviews research approaches and open questions regarding data, statistical analyses, dynamics, modeling efforts, and trends in relation to temperature extremes. Our specific focus is upon extreme events of short duration (roughly less than 5 days) that affect parts of North America. These events are associated with large scale meteorological patterns (LSMPs). Methods used to define extreme events statistics and to identify and connect LSMPs to extreme temperatures are presented. Recent advances in statistical techniques can connect LSMPs to extreme temperatures through appropriately defined covariates that supplements more straightforward analyses. A wide array of LSMPs, ranging from synoptic to planetary scale phenomena, have been implicated as contributors to extreme temperature events. Current knowledge about the physical nature of these contributions and the dynamical mechanisms leading to the implicated LSMPs is incomplete. There is a pressing need for (a) systematic study of the physics of LSMPs life cycles and (b) comprehensive model assessment of LSMP-extreme temperature event linkages and LSMP behavior. Generally, climate models capture the observed heat waves and cold air outbreaks with some fidelity. However they overestimate warm wave frequency and underestimate cold air outbreaks frequency, and underestimate the collective influence of low-frequency modes on temperature extremes. Climate models have been used to investigate past changes and project future trends in extreme temperatures. Overall, modeling studies have identified important mechanisms such as the effects of large-scale circulation anomalies and land-atmosphere interactions on changes in extreme temperatures. However, few studies have examined changes in LSMPs more specifically to understand the role of LSMPs on past and future extreme temperature changes. Even though LSMPs are resolvable by global and regional climate models, they are not necessarily well simulated so more
Grotjahn, Richard; Black, Robert; Leung, Ruby; Wehner, Michael F.; Barlow, Mathew; Bosilovich, Michael; Gershunov, Alexander; Gutowski, Jr., William J.; Gyakum, John R.; Katz, Richard W.; et al
2015-05-22
This paper reviews research approaches and open questions regarding data, statistical analyses, dynamics, modeling efforts, and trends in relation to temperature extremes. Our specific focus is upon extreme events of short duration (roughly less than 5 days) that affect parts of North America. These events are associated with large scale meteorological patterns (LSMPs). Methods used to define extreme events statistics and to identify and connect LSMPs to extreme temperatures are presented. Recent advances in statistical techniques can connect LSMPs to extreme temperatures through appropriately defined covariates that supplements more straightforward analyses. A wide array of LSMPs, ranging from synoptic tomore » planetary scale phenomena, have been implicated as contributors to extreme temperature events. Current knowledge about the physical nature of these contributions and the dynamical mechanisms leading to the implicated LSMPs is incomplete. There is a pressing need for (a) systematic study of the physics of LSMPs life cycles and (b) comprehensive model assessment of LSMP-extreme temperature event linkages and LSMP behavior. Generally, climate models capture the observed heat waves and cold air outbreaks with some fidelity. However they overestimate warm wave frequency and underestimate cold air outbreaks frequency, and underestimate the collective influence of low-frequency modes on temperature extremes. Climate models have been used to investigate past changes and project future trends in extreme temperatures. Overall, modeling studies have identified important mechanisms such as the effects of large-scale circulation anomalies and land-atmosphere interactions on changes in extreme temperatures. However, few studies have examined changes in LSMPs more specifically to understand the role of LSMPs on past and future extreme temperature changes. Even though LSMPs are resolvable by global and regional climate models, they are not necessarily well simulated so
Bishop, R. F.; Li, P. H. Y.; Campbell, C. E.
2014-10-15
We outline how the coupled cluster method of microscopic quantum many-body theory can be utilized in practice to give highly accurate results for the ground-state properties of a wide variety of highly frustrated and strongly correlated spin-lattice models of interest in quantum magnetism, including their quantum phase transitions. The method itself is described, and it is shown how it may be implemented in practice to high orders in a systematically improvable hierarchy of (so-called LSUBm) approximations, by the use of computer-algebraic techniques. The method works from the outset in the thermodynamic limit of an infinite lattice at all levels of approximation, and it is shown both how the 'raw' LSUBm results are themselves generally excellent in the sense that they converge rapidly, and how they may accurately be extrapolated to the exact limit, m → ∞, of the truncation index m, which denotes the only approximation made. All of this is illustrated via a specific application to a two-dimensional, frustrated, spin-half J{sub 1}{sup XXZ}−J{sub 2}{sup XXZ} model on a honeycomb lattice with nearest-neighbor and next-nearest-neighbor interactions with exchange couplings J{sub 1} > 0 and J{sub 2} ≡ κJ{sub 1} > 0, respectively, where both interactions are of the same anisotropic XXZ type. We show how the method can be used to determine the entire zero-temperature ground-state phase diagram of the model in the range 0 ≤ κ ≤ 1 of the frustration parameter and 0 ≤ Δ ≤ 1 of the spin-space anisotropy parameter. In particular, we identify a candidate quantum spin-liquid region in the phase space.
Studies of phase transitions and quantum chaos relationships in extended Casten triangle of IBM-1
Proskurins, J.; Andrejevs, A.; Krasta, T.; Tambergs, J. [University of Latvia, Institute of Solid State Physics (Latvia)], E-mail: juris_tambergs@yahoo.com
2006-07-15
A precise solution of the classical energy functional E(N, {eta}, {chi}; {beta}) minimum problem with respect to deformation parameter {beta} is obtained for the simplified Casten version of the standard interacting boson model (IBM-1) Hamiltonian. The first-order phase transition lines as well as the critical points of X(5), -X(5), and E(5) symmetries are considered. The dynamical criteria of quantum chaos-the basis state fragmentation width and the wave function entropy - are studied for the ({eta}, {chi}) parameter space of the extended Casten triangle, and the possible relationships between these criteria and phase transition lines are discussed.
Transition Plan | Department of Energy
Transition Plan Transition Plan This template is used to define the objectives, resources, and plans for systems transition, e.g., scheduling the transition from acceptance testing ...
Browning, J. R.; Jonkman, J.; Robertson, A.; Goupee, A. J.
2014-01-01
In this study, high-quality computer simulations are required when designing floating wind turbines because of the complex dynamic responses that are inherent with a high number of degrees of freedom and variable metocean conditions. In 2007, the FAST wind turbine simulation tool, developed and maintained by the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL), was expanded to include capabilities that are suitable for modeling floating offshore wind turbines. In an effort to validate FAST and other offshore wind energy modeling tools, DOE funded the DeepCwind project that tested three prototype floating wind turbines at 1/50th scale inmore » a wave basin, including a semisubmersible, a tension-leg platform, and a spar buoy. This paper describes the use of the results of the spar wave basin tests to calibrate and validate the FAST offshore floating simulation tool, and presents some initial results of simulated dynamic responses of the spar to several combinations of wind and sea states. Wave basin tests with the spar attached to a scale model of the NREL 5-megawatt reference wind turbine were performed at the Maritime Research Institute Netherlands under the DeepCwind project. This project included free-decay tests, tests with steady or turbulent wind and still water (both periodic and irregular waves with no wind), and combined wind/wave tests. The resulting data from the 1/50th model was scaled using Froude scaling to full size and used to calibrate and validate a full-size simulated model in FAST. Results of the model calibration and validation include successes, subtleties, and limitations of both wave basin testing and FAST modeling capabilities.« less
Browning, J. R.; Jonkman, J.; Robertson, A.; Goupee, A. J.
2014-01-01
In this study, high-quality computer simulations are required when designing floating wind turbines because of the complex dynamic responses that are inherent with a high number of degrees of freedom and variable metocean conditions. In 2007, the FAST wind turbine simulation tool, developed and maintained by the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL), was expanded to include capabilities that are suitable for modeling floating offshore wind turbines. In an effort to validate FAST and other offshore wind energy modeling tools, DOE funded the DeepCwind project that tested three prototype floating wind turbines at 1/50^{th} scale in a wave basin, including a semisubmersible, a tension-leg platform, and a spar buoy. This paper describes the use of the results of the spar wave basin tests to calibrate and validate the FAST offshore floating simulation tool, and presents some initial results of simulated dynamic responses of the spar to several combinations of wind and sea states. Wave basin tests with the spar attached to a scale model of the NREL 5-megawatt reference wind turbine were performed at the Maritime Research Institute Netherlands under the DeepCwind project. This project included free-decay tests, tests with steady or turbulent wind and still water (both periodic and irregular waves with no wind), and combined wind/wave tests. The resulting data from the 1/50th model was scaled using Froude scaling to full size and used to calibrate and validate a full-size simulated model in FAST. Results of the model calibration and validation include successes, subtleties, and limitations of both wave basin testing and FAST modeling capabilities.
Bhatt, Uma S.; Wackerbauer, Renate; Polyakov, Igor V.; Newman, David E.; Sanchez, Raul E.
2015-11-13
The goal of this research was to apply fractional and non-linear analysis techniques in order to develop a more complete characterization of climate change and variability for the oceanic, sea ice and atmospheric components of the Earth System. This research applied two measures of dynamical characteristics of time series, the R/S method of calculating the Hurst exponent and Renyi entropy, to observational and modeled climate data in order to evaluate how well climate models capture the long-term dynamics evident in observations. Fractional diffusion analysis was applied to ARGO ocean buoy data to quantify ocean transport. Self organized maps were applied to North Pacific sea level pressure and analyzed in ways to improve seasonal predictability for Alaska fire weather. This body of research shows that these methods can be used to evaluate climate models and shed light on climate mechanisms (i.e., understanding why something happens). With further research, these methods show promise for improving seasonal to longer time scale forecasts of climate.
Sorbi, Massimo; Ambrosio, Giorgio; Bajas, Hugo; Chlachidze, Guram; Marinozzi, Vittorio; Mariotto, Samuele; Sabbi, Gianluca
2016-06-01
This paper presents the analysis of some quench tests addressed to study the dynamic effects in the 1-m-long 120-mm-aperture Nb3Sn quadrupole magnet, i.e., HQ02b, designed, fabricated, and tested by the LHC Accelerator Research Program. The magnet has a short sample gradient of 205 T/m at 1.9 K and a peak field of 14.2 T. The test campaign has been performed at CERN in April 2014. In the specific tests, which were dedicated to the measurements of the dynamic inductance of the magnet during the rapid current discharge for a quench, the protection heaters were activated only in some windings, inmore » order to obtain the measure of the resistive and inductive voltages separately. The analysis of the results confirms a very low value of the dynamic inductance at the beginning of the discharge, which later approaches the nominal value. Indications of dynamic inductance variation were already found from the analysis of current decay during quenches in the previous magnets HQ02a and HQ02a2; however, with this dedicated test of HQ02b, a quantitative measurement and assessment has been possible. An analytical model using interfilament coupling current influence for the inductance lowering has been implemented in the quench calculation code QLASA, and the comparison with experimental data is given. In conclusion, the agreement of the model with the experimental results is very good and allows predicting more accurately the critical parameters in quench analysis (MIITs, hot spot temperature) for the MQXF Nb3Sn quadrupoles, which will be installed in the High Luminosity LHC.« less
Hong, Wei-Li; Torres, Marta E.; Kim, Ji-Hoon; Choi, Jiyoung; Bahk, Jang-Jun
2014-09-01
We present a kinetic model based upon pore water data collected from eight sites drilled during the second Ulleung Basin gas hydrate drilling expedition (UBGH2) in 2010. Three sites were drilled at locations where acoustic chimneys were identified in seismic data, and the rest were drilled on non-chimney (i.e. background) environments. Our model, coupled a comprehensive compositional and isotopic data set, is used to illustrate the different biogeochemical processes at play in those two environments, in terms of reactions around the sulfate-methane-transition-zone (SMTZ). Organic matter decomposition is an important process for production of methane, dissolved inorganic carbon (DIC) and consumptionmore » of sulfate in the non-chimney sites, whereas anaerobic oxidation of methane (AOM) dominates both carbon and sulfur cycles in the chimney environment. Different sources of methane mediate AOM in the two settings. Internally produced methane through CO₂ reduction (CR) and methanogenesis fuels AOM in the non-chimney sites, whereas AOM is sustained by methane from external sources in the chimney sites. We also simulate the system evolution from non-chimney to chimney conditions by increasing the bottom methane supply to a non-chimney setting. We show that the higher CH₄ flux leads to a higher microbial activity of AOM, and more organic matter decomposition through methanogenesis. A higher methanogenesis rate and a smaller CR contribution relative to AOM in the chimney sites is responsible for the isotopically light DIC and heavy methane in this environment, relative to the non-chimney sites.« less
Korotkin, Ivan Karabasov, Sergey; Markesteijn, Anton; Nerukh, Dmitry; Scukins, Arturs; Farafonov, Vladimir; Pavlov, Evgen
2015-07-07
A new 3D implementation of a hybrid model based on the analogy with two-phase hydrodynamics has been developed for the simulation of liquids at microscale. The idea of the method is to smoothly combine the atomistic description in the molecular dynamics zone with the Landau-Lifshitz fluctuating hydrodynamics representation in the rest of the system in the framework of macroscopic conservation laws through the use of a single “zoom-in” user-defined function s that has the meaning of a partial concentration in the two-phase analogy model. In comparison with our previous works, the implementation has been extended to full 3D simulations for a range of atomistic models in GROMACS from argon to water in equilibrium conditions with a constant or a spatially variable function s. Preliminary results of simulating the diffusion of a small peptide in water are also reported.
Hydrogen Policy and Analyzing the Transition | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Policy and Analyzing the Transition Hydrogen Policy and Analyzing the Transition Presentation at the Renewable Hydrogen Workshop held Nov 16, 2009, in Palm Springs, CA renewable_hydrogen_workshop_nov16_leiby.pdf (697.09 KB) More Documents & Publications Integrated Market Modeling of Hydrogen Transition Scenarios with HyTrans Hydrogen Transition Study Cost and Impacts of Policies
Update on Small Modular Reactors Dynamic System Modeling Tool: Web Application
Hale, Richard Edward; Cetiner, Sacit M.; Fugate, David L.; Batteh, John J; Tiller, Michael M.
2015-01-01
Previous reports focused on the development of component and system models as well as end-to-end system models using Modelica and Dymola for two advanced reactor architectures: (1) Advanced Liquid Metal Reactor and (2) fluoride high-temperature reactor (FHR). The focus of this report is the release of the first beta version of the web-based application for model use and collaboration, as well as an update on the FHR model. The web-based application allows novice users to configure end-to-end system models from preconfigured choices to investigate the instrumentation and controls implications of these designs and allows for the collaborative development of individual component models that can be benchmarked against test systems for potential inclusion in the model library. A description of this application is provided along with examples of its use and a listing and discussion of all the models that currently exist in the library.
RF system models for the CERN Large Hadron Collider with application to longitudinal dynamics
Mastorides, T.; Rivetta, C.; Fox, J.D.; Winkle, D.Van; Baudrenghien, P.; /CERN
2011-03-03
The LHC RF station-beam interaction strongly influences the longitudinal beam dynamics, both single bunch and collective effects. Non-linearities and noise generated within the Radio Frequency (RF) accelerating system interact with the beam and contribute to beam motion and longitudinal emittance blowup. Thus, the noise power spectrum of the RF accelerating voltage strongly affects the longitudinal beam distribution. Furthermore, the coupled-bunch instabilities are also directly affected by the RF components and the configuration of the Low Level RF (LLRF) feedback loops. In this work we present a formalism relating the longitudinal beam dynamics with the RF system configurations, an estimation of collective effects stability margins, and an evaluation of longitudinal sensitivity to various LLRF parameters and configurations.
Schwedock, M.J.; Windes, L.C.; Ray, W.H.
1985-01-01
Heterogeneous and pseudohomogeneous models are compared to experimental data from a packed bed reactor for the partical oxidation of methanol to formaldehyde over an iron oxide-molybdenum oxide catalyst. Heat transfer parameters which were successful in matching data from experiments without reaction were not successful in matching temperature data from experiments with reaction. This made it necessary to decrease the fluid radial heat transfer to obtain good fit. A good fit was obtained for steady state composition profiles by optimizing selected frequency factors and the activation energy for methanol. A redox rate expression for the oxidation of formaldehyde to carbon monoxide was proposed since a simple first-order rate expression did not fit the data. The pseudohomogeneous model gave results similar to the heterogeneous model for both steady state and dynamic experiments and has been recommended for future experimental state estimation and control studies. 21 refs., 31 figs., 6 tabs.
Rutqvist, Jonny; Cappa, Frederic; Rinaldi, Antonio P.; Godano, Maxime
2014-12-31
We summarize recent modeling studies of injection-induced fault reactivation, seismicity, and its potential impact on surface structures and nuisance to the local human population. We used coupled multiphase fluid flow and geomechanical numerical modeling, dynamic wave propagation modeling, seismology theories, and empirical vibration criteria from mining and construction industries. We first simulated injection-induced fault reactivation, including dynamic fault slip, seismic source, wave propagation, and ground vibrations. From co-seismic average shear displacement and rupture area, we determined the moment magnitude to about Mw = 3 for an injection-induced fault reactivation at a depth of about 1000 m. We then analyzed themore » ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV), and frequency content, with comparison to the U.S. Bureau of Mines’ vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. For the considered synthetic Mw = 3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, and would not cause, in this particular case, upward CO2 leakage, but would certainly be felt by the local population.« less
Rutqvist, Jonny; Cappa, Frederic; Rinaldi, Antonio P.; Godano, Maxime
2014-12-31
We summarize recent modeling studies of injection-induced fault reactivation, seismicity, and its potential impact on surface structures and nuisance to the local human population. We used coupled multiphase fluid flow and geomechanical numerical modeling, dynamic wave propagation modeling, seismology theories, and empirical vibration criteria from mining and construction industries. We first simulated injection-induced fault reactivation, including dynamic fault slip, seismic source, wave propagation, and ground vibrations. From co-seismic average shear displacement and rupture area, we determined the moment magnitude to about M_{w} = 3 for an injection-induced fault reactivation at a depth of about 1000 m. We then analyzed the ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV), and frequency content, with comparison to the U.S. Bureau of Mines vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. For the considered synthetic M_{w} = 3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, and would not cause, in this particular case, upward CO_{2} leakage, but would certainly be felt by the local population.
Irkhin, V. Yu. Zarubin, A. V.
2013-05-15
Green's function in the paramagnetic phase of the Hubbard model with strong electron correlations is calculated by the many-electron operators method. The density of states pattern is considered in the case of half-filling (metal-insulator transition) and in the doped case. The effect of the low-temperature Kondo scattering on the energy spectrum is analyzed, and the results are compared with the results of the dynamical mean-field theory (DMFT).
Alameda-Contra Costa Transit District (AC Transit) Fuel Cell...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Transit Bus: Fifth Evaluation Report SunLine Transit Agency Hydrogen-Powered Transit Buses: Third Evaluation Report and Appendices SunLine Transit Agency Fuel Cell Transit Bus: ...
Dynamics of skyrmions in chiral magnets: Dynamic phase transitions...
Office of Scientific and Technical Information (OSTI)
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United ... Country of input: International Atomic Energy Agency (IAEA) Country of Publication: ...
Understanding polarization properties of InAs quantum dots by atomistic modeling of growth dynamics
Tasco, Vittorianna; Todaro, Maria Teresa; De Giorgi, Milena; Passaseo, Adriana; Usman, Muhammad
2013-12-04
A model for realistic InAs quantum dot composition profile is proposed and analyzed, consisting of a double region scheme with an In-rich internal core and an In-poor external shell, in order to mimic the atomic scale phenomena such as In-Ga intermixing and In segregation during the growth and overgrowth with GaAs. The parameters of the proposed model are derived by reproducing the experimentally measured polarization data. Further understanding is developed by analyzing the strain fields which suggests that the two-composition model indeed results in lower strain energies than the commonly applied uniform composition model.
Modeling of Intense X--ray Laser Dynamics in Nanoclusters | Argonne
U.S. Department of Energy (DOE) all webpages (Extended Search)
Leadership Computing Facility of Intense X--ray Laser Dynamics in Nanoclusters PI Name: Phay Ho PI Email: pho@anl.gov Institution: Argonne National Laboratory Allocation Program: ALCC Allocation Hours at ALCF: 10 Million Year: 2016 Research Domain: Materials Science X--rays are light waves with wavelengths on the size of atoms to biological cells. Because of their atom to cell sized wavelengths, x--rays have been an invaluable probe for science on the nanoscale. Key to using x--rays is the
McGuire, A. David; Koven, Charles; Lawrence, David M.; Clein, Joy S.; Xia, Jiangyang; Beer, Christian; Burke, Eleanor; Chen, Guangsheng; Chen, Xiaodong; Delire, Christine; et al
2016-07-08
A significant portion of the large amount of carbon (C) currently stored in soils of the permafrost region in the Northern Hemisphere has the potential to be emitted as the greenhouse gases CO2 and CH4 under a warmer climate. In this study we evaluated the variability in the sensitivity of permafrost and C in recent decades among land surface model simulations over the permafrost region between 1960 and 2009. The 15 model simulations all predict a loss of near-surface permafrost (within 3 m) area over the region, but there are large differences in the magnitude of the simulated rates ofmore » loss among the models (0.2 to 58.8 × 103 km2 yr–1). Sensitivity simulations indicated that changes in air temperature largely explained changes in permafrost area, although interactions among changes in other environmental variables also played a role. All of the models indicate that both vegetation and soil C storage together have increased by 156 to 954 Tg C yr–1 between 1960 and 2009 over the permafrost region even though model analyses indicate that warming alone would decrease soil C storage. Increases in gross primary production (GPP) largely explain the simulated increases in vegetation and soil C. The sensitivity of GPP to increases in atmospheric CO2 was the dominant cause of increases in GPP across the models, but comparison of simulated GPP trends across the 1982–2009 period with that of a global GPP data set indicates that all of the models overestimate the trend in GPP. Disturbance also appears to be an important factor affecting C storage, as models that consider disturbance had lower increases in C storage than models that did not consider disturbance. Furthermore, to improve the modeling of C in the permafrost region, there is the need for the modeling community to standardize structural representation of permafrost and carbon dynamics among models that are used to evaluate the permafrost C feedback and for the modeling and observational communities to
Browning, J. R.; Jonkman, J.; Robertson, A.; Goupee, A. J.
2012-11-01
In 2007, the FAST wind turbine simulation tool, developed and maintained by the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL), was expanded to include capabilities that are suitable for modeling floating offshore wind turbines. In an effort to validate FAST and other offshore wind energy modeling tools, DOE funded the DeepCwind project that tested three prototype floating wind turbines at 1/50th scale in a wave basin, including a semisubmersible, a tension-leg platform, and a spar buoy. This paper describes the use of the results of the spar wave basin tests to calibrate and validate the FAST offshore floating simulation tool, and presents some initial results of simulated dynamic responses of the spar to several combinations of wind and sea states.
Self-consistency tests of large-scale dynamics parameterizations for single-column modeling
Edman, Jacob P.; Romps, David M.
2015-03-18
Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, but WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.
Self-consistency tests of large-scale dynamics parameterizations for single-column modeling
Edman, Jacob P.; Romps, David M.
2015-03-18
Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, butmore » WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.« less
Model Fidelity Study of Dynamic Transient Loads in a Wind Turbine Gearbox: Preprint
Guo, Y.; Keller, J.; Moan, T.; Xing, Y.
2013-04-01
Transient events cause high loads in the drivetrain components so measuring and calculating these loads can improve confidence in drivetrain design. This paper studies the Gearbox Reliability Collaborative 750kW wind turbine gearbox response during transient events using a combined experimental and modeling approach. The transient events include emergency shut-downs and start-ups measured during a field testing period in 2009. The drivetrain model is established in the multibody simulation tool Simpack. A detailed study of modeling fidelity required for accurate load prediction is performed and results are compared against measured loads. A high fidelity model that includes shaft and housing flexibility and accurate bearing stiffnesses is important for the higher-speed stage bearing loads. Each of the transient events has different modeling requirements.
Vimmerstedt, Laura J.; Bush, Brian W.; Peterson, Steven O.
2015-09-03
This paper (and its supplemental model) presents novel approaches to modeling interactions and related policies among investment, production, and learning in an emerging competitive industry. New biomass-to-biofuels pathways are being developed and commercialized to support goals for U.S. advanced biofuel use, such as those in the Energy Independence and Security Act of 2007. We explore the impact of learning rates and techno-economics in a learning model excerpted from the Biomass Scenario Model (BSM), developed by the U.S. Department of Energy and the National Renewable Energy Laboratory to explore the impact of biofuel policy on the evolution of the biofuels industry. The BSM integrates investment, production, and learning among competing biofuel conversion options that are at different stages of industrial development. We explain the novel methods used to simulate the impact of differing assumptions about mature industry techno-economics and about learning rates while accounting for the different maturity levels of various conversion pathways. A sensitivity study shows that the parameters studied (fixed capital investment, process yield, progress ratios, and pre-commercial investment) exhibit highly interactive effects, and the system, as modeled, tends toward market dominance of a single pathway due to competition and learning dynamics.
Yabusaki, Steven B.; Fang, Yilin; Waichler, Scott R.
2008-12-04
Subsurface simulation is being used to build, test, and couple conceptual process models to better understand controls on a 0.4 km by 1.0 km uranium plume that has persisted above the drinking water standard in the groundwater of the Hanford 300 Area over the last 15 years. At this site, uranium-contaminated sediments in the vadose zone and aquifer are subject to significant variations in water levels and velocities driven by the diurnal, weekly, seasonal, and episodic Columbia River stage dynamics. Groundwater flow reversals typically occur twice a day with significant exchange of river water and groundwater in the near-river aquifer. Mixing of the dilute solution chemistry of the river with the groundwater complicates the uranium sorption behavior as the mobility of U(VI) has been shown experimentally to be a function of pH, carbonate, calcium, and uranium. Furthermore, uranium mass transfer between solid and aqueous phases has been observed to be rate-limited in the context of the high groundwater velocities resulting from the river stage fluctuations and the highly transmissive sediments (hydraulic conductivities ~1500 m/d). One- and two-dimensional vertical cross-sectional simulations of variably-saturated flow and reactive transport, based on laboratory-derived models of distributed rate mass transfer and equilibrium multicomponent surface complexation, are used to assess uranium transport at the dynamic vadose zone aquifer interface as well as changes to uranium mobility due to incursions of river water into the aquifer.
Kim, S.K.
1993-05-01
The rotational distributions of CO products from the dissociation of ketene at photolysis energies 10 cm{sup {minus}1} below, 56, 110, 200, 325, 425, 1,107, 1,435, 1,720, and 2,500 cm{sup {minus}1} above the singlet threshold, are measured in a supersonic free jet of ketene. The CO(v{double_prime} = 0) rotational distributions at 56, 110, 200, 325, and 425 cm{sup {minus}1} are bimodal. The peaks at low J`s, which are due to CO from the singlet channel, show that the product rotational distribution of CO product from ketene dissociation on the singlet surface is well described by phase space theory (PST). For CO(v{double_prime} = 0) rotational distributions at higher excess energies, the singlet and triplet contributions are not clearly resolved, and the singlet/triplet branching ratios are estimated by assuming that PST accurately predicts the CO rotational distribution from the singlet channel and that the distribution from the triplet channel changes little from that at 10 cm{sup {minus}1} below the singlet threshold. At 2,500 cm{sup {minus}1} excess energy, the CO(v{double_prime} = 1) rotational distribution is obtained, and the ratio of CO(v{double_prime} = 1) to CO(v{double_prime} = 0) products for the singlet channel is close to the variational RRKM calculation, 0.038, and the separate statistical ensembles (SSE) prediction, 0.041, but much greater than the PST prediction, 0.016. Rate constants for the dissociation of ketene (CH{sub 2}CO) and deuterated ketene (CD{sub 2}CO) have been measured at the threshold for the production of the CH(D){sub 2} and CO. Sharp peaks observed in photofragment excitation (PHOFEX) spectra probing CO (v = 0, J = 2) product are identified with the C-C-O bending mode of the transition state. RRKM calculations are carried out for two limiting cases for the dynamics of K-mixing in highly vibrationally excited reactant states.
Modeling of a negative ion source. I. Gas kinetics and dynamics in the expansion region
Taccogna, F.; Schneider, R.; Longo, S.; Capitelli, M.
2007-07-15
The vibrational population distribution of the electronic ground state of H{sub 2} in the expansion region of a negative ion source is investigated using a kinetic Monte Carlo model. Operative conditions are referred to the inductively coupled plasma radio frequency negative ion source developed at IPP-Garching. The different excitation and relaxation processes are discussed, both bulk and surface contributions. In particular, due to the relatively high plasma density, the relevant role of direct low energy electron-impact excitation, surface Auger neutralization, and vibration-translation deactivation are recovered. Results of the present model will be used as input data for the neutral source model in the extraction region.
Modelling of the internal dynamics and density in a tens of joules plasma focus device
Marquez, Ariel; Gonzalez, Jose; Tarifeno-Saldivia, Ariel; Pavez, Cristian; Soto, Leopoldo; Clausse, Alejandro
2012-01-15
Using MHD theory, coupled differential equations were generated using a lumped parameter model to describe the internal behaviour of the pinch compression phase in plasma focus discharges. In order to provide these equations with appropriate initial conditions, the modelling of previous phases was included by describing the plasma sheath as planar shockwaves. The equations were solved numerically, and the results were contrasted against experimental measurements performed on the device PF-50J. The model is able to predict satisfactorily the timing and the radial electron density profile at the maximum compression.
Gas turbine combustor transition
Coslow, B.J.; Whidden, G.L.
1999-05-25
A method is described for converting a steam cooled transition to an air cooled transition in a gas turbine having a compressor in fluid communication with a combustor, a turbine section in fluid communication with the combustor, the transition disposed in a combustor shell and having a cooling circuit connecting a steam outlet and a steam inlet and wherein hot gas flows from the combustor through the transition and to the turbine section, includes forming an air outlet in the transition in fluid communication with the cooling circuit and providing for an air inlet in the transition in fluid communication with the cooling circuit. 7 figs.
Gas turbine combustor transition
Coslow, Billy Joe; Whidden, Graydon Lane
1999-01-01
A method of converting a steam cooled transition to an air cooled transition in a gas turbine having a compressor in fluid communication with a combustor, a turbine section in fluid communication with the combustor, the transition disposed in a combustor shell and having a cooling circuit connecting a steam outlet and a steam inlet and wherein hot gas flows from the combustor through the transition and to the turbine section, includes forming an air outlet in the transition in fluid communication with the cooling circuit and providing for an air inlet in the transition in fluid communication with the cooling circuit.
User Guide for PV Dynamic Model Simulation Written on PSCAD Platform
U.S. Department of Energy (DOE) all webpages (Extended Search)
... terminal of the PV inverter, the higher harmonic components of the currents are filtered ... Model A voltage-source inverter (VSI) synthesizes a voltage source connected to the grid. ...
Carr, S.S.
1992-01-01
Limb-scan observations of Doppler line profiles from the (OII) lambda 7320A emission at F-Region altitudes, made with the Fabry-Perot interferometer (FPI) on the Dynamics Explorer-2 (DE-2) spacecraft, have been analyzed to provide measurements of the meridional component of the ion convection velocity along the instrument line-of-sight. The DE-2 results presented here demonstrate the first spaceborne use of the remote-sensing Doppler techniques for measurements of ionospheric convection. The FPI meridional ion drift measurements have been compared with nearly simultaneous in situ ion drift measurements from the Retarding Potential Analyzer (RPA) on DE 2. Once allowance is made for the temporal lag between the in situ and remote measurements, the results from the two techniques are found to be in good agreement, within specified experimental errors, giving confidence in the FPI measurements.
From many body wee partons dynamics to perfect fluid: a standard model for heavy ion collisions
Venugopalan, R.
2010-07-22
We discuss a standard model of heavy ion collisions that has emerged both from experimental results of the RHIC program and associated theoretical developments. We comment briefly on the impact of early results of the LHC program on this picture. We consider how this standard model of heavy ion collisions could be solidified or falsified in future experiments at RHIC, the LHC and a future Electro-Ion Collider.
Furnish, M.D.; Boslough, M.B.; Gray, G.T. III; Remo, J.L.
1994-07-01
We describe methods for measuring dynamical properties for two material categories of interest in understanding large-scale extraterrestrial impacts: iron-nickel and underdense materials (e.g. snow). Particular material properties measured by the present methods include Hugoniot release paths and constitutive properties (stress vs. strain). The iron-nickel materials lend themselves well to conventional shock and quasi-static experiments. As examples, a suite of experiments is described including six impact tests (wave profile compression/release) over the stress range 2--20 GPa, metallography, quasi-static and split Hopkinson pressure bar (SHPB) mechanical testing, and ultrasonic mapping and sound velocity measurements. Temperature sensitivity of the dynamic behavior was measured at high and low strain rates. Among the iron-nickel materials tested, an octahedrite was found to have behavior close to that of Armco iron under shock and quasi-static conditions, while an ataxite exhibited a significantly larger quasi-static yield strength than did the octahedrite or a hexahedrite. The underdense materials pose three primary experimental difficulties. First, the samples are friable; they can melt or sublimate during storage, preparation and testing. Second, they are brittle and crushable; they cannot withstand such treatment as traditional machining or launch in a gun system. Third, with increasing porosity the calculated Hugoniot density becomes rapidly more sensitive to errors in wave time-of-arrival measurements. Carefully chosen simulants eliminate preservation (friability) difficulties, but the other difficulties remain. A family of 36 impact tests was conducted on snow and snow simulants at Sandia, yielding reliable Hugoniot and reshock states, but limited release property information. Other methods for characterizing these materials are discussed.
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Third Evaluation
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Report and Appendices | Department of Energy 2.pdf (1.02 MB) More Documents & Publications Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report and Appendices Alameda-Contra Costa Transit District (AC Transit) Fuel Cell Transit Buses: Third Evaluation Report - Appendices Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Preliminary Evaluation Results
THE LICK AGN MONITORING PROJECT 2011: DYNAMICAL MODELING OF THE BROAD-LINE REGION IN Mrk 50
Pancoast, Anna; Brewer, Brendon J.; Treu, Tommaso; Bennert, Vardha N.; Sand, David J.; Barth, Aaron J.; Cooper, Michael C.; Canalizo, Gabriela; Filippenko, Alexei V.; Li, Weidong; Cenko, S. Bradley; Clubb, Kelsey I.; Gates, Elinor L.; Greene, Jenny E.; Malkan, Matthew A.; Stern, Daniel; Assef, Roberto J.; Woo, Jong-Hak; Bae, Hyun-Jin; Buehler, Tabitha; and others
2012-07-20
We present dynamical modeling of the broad-line region (BLR) in the Seyfert 1 galaxy Mrk 50 using reverberation mapping data taken as part of the Lick AGN Monitoring Project (LAMP) 2011. We model the reverberation mapping data directly, constraining the geometry and kinematics of the BLR, as well as deriving a black hole mass estimate that does not depend on a normalizing factor or virial coefficient. We find that the geometry of the BLR in Mrk 50 is a nearly face-on thick disk, with a mean radius of 9.6{sup +1.2}{sub -0.9} light days, a width of the BLR of 6.9{sup +1.2}{sub -1.1} light days, and a disk opening angle of 25 {+-} 10 deg above the plane. We also constrain the inclination angle to be 9{sup +7}{sub -5} deg, close to face-on. Finally, the black hole mass of Mrk 50 is inferred to be log{sub 10}(M{sub BH}/M{sub Sun }) = 7.57{sup +0.44}{sub -0.27}. By comparison to the virial black hole mass estimate from traditional reverberation mapping analysis, we find the normalizing constant (virial coefficient) to be log{sub 10} f = 0.78{sup +0.44}{sub -0.27}, consistent with the commonly adopted mean value of 0.74 based on aligning the M{sub BH}-{sigma}* relation for active galactic nuclei and quiescent galaxies. While our dynamical model includes the possibility of a net inflow or outflow in the BLR, we cannot distinguish between these two scenarios.
Test Cases for Wind Power Plant Dynamic Models on Real-Time Digital Simulator: Preprint
Singh, M.; Muljadi, E.; Gevorgian, V.
2012-06-01
The objective of this paper is to present test cases for wind turbine generator and wind power plant models commonly used during commissioning of wind power plants to ensure grid integration compatibility. In this paper, different types of wind power plant models based on the Western Electricity Coordinating Council Wind Generator Modeling Group's standardization efforts are implemented on a real-time digital simulator, and different test cases are used to gauge their grid integration capability. The low-voltage ride through and reactive power support capability and limitations of wind turbine generators under different grid conditions are explored. Several types of transient events (e.g., symmetrical and unsymmetrical faults, frequency dips) are included in the test cases. The differences in responses from different types of wind turbine are discussed in detail.
Development and Application of a Strength and Damage Model for Rock under Dynamic Loading
Antoun, T H; Lomov, I N; Glenn, L A
2001-03-12
Simulating the behavior of geologic materials under impact loading conditions requires the use of a constitutive model that includes the effects of bulking, yielding, damage, porous compaction and loading rate on the material response. This paper describes the development, implementation and calibration of a thermodynamically consistent constitutive model that incorporates these features. The paper also describes a computational study in which the model was used to perform numerical simulations of PILE DRIVER, a deeply-buried underground nuclear explosion detonated in granite at the Nevada Test Site. Particle velocity histories, peak velocity and peak displacement as a function of slant range obtained from the code simulations compare favorably with PILE DRIVER data. The simulated attenuation of peak velocity and peak displacement also agrees with the results from several other spherical wave experiments in granite.
Fisher, R. A.; Muszala, S.; Verteinstein, M.; Lawrence, P.; Xu, C.; McDowell, N. G.; Knox, R. G.; Koven, C.; Holm, J.; Rogers, B. M.; et al
2015-04-29
We describe an implementation of the Ecosystem Demography (ED) concept in the Community Land Model. The structure of CLM(ED) and the physiological and structural modifications applied to the CLM are presented. A major motivation of this development is to allow the prediction of biome boundaries directly from plant physiological traits via their competitive interactions. Here we investigate the performance of the model for an example biome boundary in Eastern North America. We explore the sensitivity of the predicted biome boundaries and ecosystem properties to the variation of leaf properties determined by the parameter space defined by the GLOPNET global leafmore » trait database. Further, we investigate the impact of four sequential alterations to the structural assumptions in the model governing the relative carbon economy of deciduous and evergreen plants. The default assumption is that the costs and benefits of deciduous vs. evergreen leaf strategies, in terms of carbon assimilation and expenditure, can reproduce the geographical structure of biome boundaries and ecosystem functioning. We find some support for this assumption, but only under particular combinations of model traits and structural assumptions. Many questions remain regarding the preferred methods for deployment of plant trait information in land surface models. In some cases, plant traits might best be closely linked with each other, but we also find support for direct linkages to environmental conditions. We advocate for intensified study of the costs and benefits of plant life history strategies in different environments, and for the increased use of parametric and structural ensembles in the development and analysis of complex vegetation models.« less
Fisher, R. A.; Muszala, S.; Verteinstein, M.; Lawrence, P.; Xu, C.; McDowell, N. G.; Knox, R. G.; Koven, C.; Holm, J.; Rogers, B. M.; Lawrence, D.; Bonan, G.
2015-04-29
We describe an implementation of the Ecosystem Demography (ED) concept in the Community Land Model. The structure of CLM(ED) and the physiological and structural modifications applied to the CLM are presented. A major motivation of this development is to allow the prediction of biome boundaries directly from plant physiological traits via their competitive interactions. Here we investigate the performance of the model for an example biome boundary in Eastern North America. We explore the sensitivity of the predicted biome boundaries and ecosystem properties to the variation of leaf properties determined by the parameter space defined by the GLOPNET global leaf trait database. Further, we investigate the impact of four sequential alterations to the structural assumptions in the model governing the relative carbon economy of deciduous and evergreen plants. The default assumption is that the costs and benefits of deciduous vs. evergreen leaf strategies, in terms of carbon assimilation and expenditure, can reproduce the geographical structure of biome boundaries and ecosystem functioning. We find some support for this assumption, but only under particular combinations of model traits and structural assumptions. Many questions remain regarding the preferred methods for deployment of plant trait information in land surface models. In some cases, plant traits might best be closely linked with each other, but we also find support for direct linkages to environmental conditions. We advocate for intensified study of the costs and benefits of plant life history strategies in different environments, and for the increased use of parametric and structural ensembles in the development and analysis of complex vegetation models.
Bimolecular reaction dynamics from photoelectron spectroscopy of negative ions
Bradforth, S.E.
1992-11-01
The transition state region of a neutral bimolecular reaction may be experimentally investigated by photoelectron spectroscopy of an appropriate negative ion. The photoelectron spectrum provides information on the spectroscopy and dynamics of the short lived transition state and may be used to develop model potential energy surfaces that are semi-quantitative in this important region. The principles of bound [yields] bound negative ion photoelectron spectroscopy are illustrated by way of an example: a full analysis of the photoelectron bands of CN[sup [minus
Electric Dipole Transitions Within The Ab initio No-Core Shell...
Office of Scientific and Technical Information (OSTI)
Electric Dipole Transitions Within The Ab initio No-Core Shell Model With Continuum Citation Details In-Document Search Title: Electric Dipole Transitions Within The Ab initio...
Dopant profile modeling by rare event enhanced domain-following molecular dynamics
Beardmore, Keith M.; Jensen, Niels G.
2002-01-01
A computer-implemented molecular dynamics-based process simulates a distribution of ions implanted in a semiconductor substrate. The properties of the semiconductor substrate and ion dose to be simulated are first initialized, including an initial set of splitting depths that contain an equal number of virtual ions implanted in each substrate volume determined by the splitting depths. A first ion with selected velocity is input onto an impact position of the substrate that defines a first domain for the first ion during a first timestep, where the first domain includes only those atoms of the substrate that exert a force on the ion. A first position and velocity of the first ion is determined after the first timestep and a second domain of the first ion is formed at the first position. The first ion is split into first and second virtual ions if the first ion has passed through a splitting interval. The process then follows each virtual ion until all of the virtual ions have come to rest. A new ion is input to the surface and the process repeats until all of the ion dose has been input. The resulting ion rest positions form the simulated implant distribution.
Thermoacoustic wave propagation modeling using a dynamically adaptive wavelet collocation method
Vasilyev, O.V.; Paolucci, S.
1996-12-31
When a localized region of a solid wall surrounding a compressible medium is subjected to a sudden temperature change, the medium in the immediate neighborhood of that region expands. This expansion generates pressure waves. These thermally-generated waves are referred to as thermoacoustic (TAC) waves. The main interest in thermoacoustic waves is motivated by their property to enhance heat transfer by inducing convective motion away from the heated area. Thermoacoustic wave propagation in a two-dimensional rectangular cavity is studied numerically. The thermoacoustic waves are generated by raising the temperature locally at the walls. The waves, which decay at large time due to thermal and viscous diffusion, propagate and reflect from the walls creating complicated two-dimensional patterns. The accuracy of numerical simulation is ensured by using a highly accurate, dynamically adaptive, multilevel wavelet collocation method, which allows local refinements to adapt to local changes in solution scales. Subsequently, high resolution computations are performed only in regions of large gradients. The computational cost of the method is independent of the dimensionality of the problem and is O(N), where N is the total number of collation points.
Pruess, K.
2011-05-15
Storage of CO{sub 2} in saline aquifers is intended to be at supercritical pressure and temperature conditions, but CO{sub 2} leaking from a geologic storage reservoir and migrating toward the land surface (through faults, fractures, or improperly abandoned wells) would reach subcritical conditions at depths shallower than 500-750 m. At these and shallower depths, subcritical CO{sub 2} can form two-phase mixtures of liquid and gaseous CO{sub 2}, with significant latent heat effects during boiling and condensation. Additional strongly non-isothermal effects can arise from decompression of gas-like subcritical CO{sub 2}, the so-called Joule-Thomson effect. Integrated modeling of CO{sub 2} storage and leakage requires the ability to model non-isothermal flows of brine and CO{sub 2} at conditions that range from supercritical to subcritical, including three-phase flow of aqueous phase, and both liquid and gaseous CO{sub 2}. In this paper, we describe and demonstrate comprehensive simulation capabilities that can cope with all possible phase conditions in brine-CO{sub 2} systems. Our model formulation includes: (1) an accurate description of thermophysical properties of aqueous and CO{sub 2}-rich phases as functions of temperature, pressure, salinity and CO{sub 2} content, including the mutual dissolution of CO{sub 2} and H{sub 2}O; (2) transitions between super- and subcritical conditions, including phase change between liquid and gaseous CO{sub 2}; (3) one-, two-, and three-phase flow of brine-CO{sub 2} mixtures, including heat flow; (4) non-isothermal effects associated with phase change, mutual dissolution of CO{sub 2} and water, and (de-) compression effects; and (5) the effects of dissolved NaCl, and the possibility of precipitating solid halite, with associated porosity and permeability change. Applications to specific leakage scenarios demonstrate that the peculiar thermophysical properties of CO{sub 2} provide a potential for positive as well as negative
STELLAR TRANSITS IN ACTIVE GALACTIC NUCLEI
Beky, Bence; Kocsis, Bence E-mail: bkocsis@cfa.harvard.edu
2013-01-01
Supermassive black holes (SMBHs) are typically surrounded by a dense stellar population in galactic nuclei. Stars crossing the line of site in active galactic nuclei (AGNs) produce a characteristic transit light curve, just like extrasolar planets do when they transit their host star. We examine the possibility of finding such AGN transits in deep optical, UV, and X-ray surveys. We calculate transit light curves using the Novikov-Thorne thin accretion disk model, including general relativistic effects. Based on the expected properties of stellar cusps, we find that around 10{sup 6} solar mass SMBHs, transits of red giants are most common for stars on close orbits with transit durations of a few weeks and orbital periods of a few years. We find that detecting AGN transits requires repeated observations of thousands of low-mass AGNs to 1% photometric accuracy in optical, or {approx}10% in UV bands or soft X-ray. It may be possible to identify stellar transits in the Pan-STARRS and LSST optical and the eROSITA X-ray surveys. Such observations could be used to constrain black hole mass, spin, inclination, and accretion rate. Transit rates and durations could give valuable information on the circumnuclear stellar clusters as well. Transit light curves could be used to image accretion disks with unprecedented resolution, allowing us to resolve the SMBH silhouette in distant AGNs.
A dynamic model for evaluating radionuclide distribution in forests from nuclear accidents
Schell, W.R.; Linkov, I.; Myttenaere, C.
1996-03-01
The Chernobyl Nuclear Power Plant accident in 1986 caused radionuclide contamination in most countries in Eastern and Western Europe. A prime example is Belarus where 23% of the total land area received chronic levels; about 1.5 X 10{sup 6} ha of forested lands were contaminated with 40-190 kBq m{sup -2} and 2.5 X 10{sup 4} ha received greater than 1,480 kBq m{sup -2} of {sup 137}Cs and other long-lived radionuclides such as {sup 90}Sr and {sup 239,240}Pu. Since the radiological dose to the forest ecosystem will tend to accumulate over long time periods (decades to centuries), we need to determine what countermeasures can be taken to limit this dose so that the affected regions can, once again, safely provide habitat and natural forest products. To address some of these problems, our initial objective is to formulate a generic model, FORESTPATH, which describes the major kinetic processes and pathways of radionuclide movement in forests and natural ecosystems and which can be used to predict future radionuclide concentrations. The model calculates the time-dependent radionuclide concentrations in different compartments of the forest ecosystem based on the information available on residence half-times in two forest types: coniferous and deciduous. The results show that the model reproduces well the radionuclide cycling pattern found in the literature for deciduous and coniferous forests. Variability analysis was used to access the relative importance of specific parameter values in the generic model performance. The FORESTPASTH model can be easily adjusted for site-specific applications. 92 refs., 5 figs., 6 tabs.
Giera, Brian; Lawrence Livermore National Lab.; Henson, Neil; Kober, Edward M.; Shell, M. Scott; Squires, Todd M.
2015-02-27
We evaluate the accuracy of local-density approximations (LDAs) using explicit molecular dynamics simulations of binary electrolytes comprised of equisized ions in an implicit solvent. The Bikerman LDA, which considers ions to occupy a lattice, poorly captures excluded volume interactions between primitive model ions. Instead, LDAs based on the Carnahan–Starling (CS) hard-sphere equation of state capture simulated values of ideal and excess chemical potential profiles extremely well, as is the relationship between surface charge density and electrostatic potential. Excellent agreement between the EDL capacitances predicted by CS-LDAs and computed in molecular simulations is found even in systems where ion correlations drivemore » strong density and free charge oscillations within the EDL, despite the inability of LDAs to capture the oscillations in the detailed EDL profiles.« less
Integrated Dynamic Gloabal Modeling of Land Use, Energy and Economic Growth
Atul Jain, University of Illinois, Urbana-Champaign, IL Brian O'Neill, NCAR, Boulder, CO
2009-10-14
The overall objective of this collaborative project is to integrate an existing general equilibrium energy-economic growth model with a biogeochemical cycles and biophysical models in order to more fully explore the potential contribution of land use-related activities to future emissions scenarios. Land cover and land use change activities, including deforestation, afforestation, and agriculture management, are important source of not only CO2, but also non-CO2 GHGs. Therefore, contribution of land-use emissions to total emissions of GHGs is important, and consequently their future trends are relevant to the estimation of climate change and its mitigation. This final report covers the full project period of the award, beginning May 2006, which includes a sub-contract to Brown University later transferred to the National Center for Atmospheric Research (NCAR) when Co-PI Brian O'Neill changed institutional affiliations.
A hybrid programming model for compressible gas dynamics using openCL
Bergen, Benjamin Karl; Daniels, Marcus G; Weber, Paul M
2010-01-01
The current trend towards multicore/manycore and accelerated architectures presents challenges, both in portability, and also in the choices that developers must make on how to use the resources that these architectures provide. This paper explores some of the possibilities that are enabled by the Open Computing Language (OpenCL), and proposes a programming model that allows developers and scientists to more fully subscribe hybrid compute nodes, while, at the same time, reducing the impact of system failure.
Prasad, Manish; Conforti, Patrick F.; Garrison, Barbara J.
2007-08-28
The coarse grained chemical reaction model is enhanced to build a molecular dynamics (MD) simulation framework with an embedded Monte Carlo (MC) based reaction scheme. The MC scheme utilizes predetermined reaction chemistry, energetics, and rate kinetics of materials to incorporate chemical reactions occurring in a substrate into the MD simulation. The kinetics information is utilized to set the probabilities for the types of reactions to perform based on radical survival times and reaction rates. Implementing a reaction involves changing the reactants species types which alters their interaction potentials and thus produces the required energy change. We discuss the application of this method to study the initiation of ultraviolet laser ablation in poly(methyl methacrylate). The use of this scheme enables the modeling of all possible photoexcitation pathways in the polymer. It also permits a direct study of the role of thermal, mechanical, and chemical processes that can set off ablation. We demonstrate that the role of laser induced heating, thermomechanical stresses, pressure wave formation and relaxation, and thermochemical decomposition of the polymer substrate can be investigated directly by suitably choosing the potential energy and chemical reaction energy landscape. The results highlight the usefulness of such a modeling approach by showing that various processes in polymer ablation are intricately linked leading to the transformation of the substrate and its ejection. The method, in principle, can be utilized to study systems where chemical reactions are expected to play a dominant role or interact strongly with other physical processes.
Melin, Alexander M.; Kisner, Roger A.; Fugate, David L.
2013-10-01
This report documents the current status of the modeling, control design, and embedded control research for the magnetic bearing canned rotor pump being used as a demonstration platform for deeply integrating instrumentation and controls (I{\\&}C) into nuclear power plant components. This pump is a highly inter-connected thermo/electro/mechanical system that requires an active control system to operate. Magnetic bearings are inherently unstable system and without active, moment by moment control, the rotor would contact fixed surfaces in the pump causing physical damage. This report details the modeling of the pump rotordynamics, fluid forces, electromagnetic properties of the protective cans, active magnetic bearings, power electronics, and interactions between different dynamical models. The system stability of the unforced and controlled rotor are investigated analytically. Additionally, controllers are designed using proportional derivative (PD) control, proportional integral derivative (PID) control, voltage control, and linear quadratic regulator (LQR) control. Finally, a design optimization problem that joins the electrical, mechanical, magnetic, and control system design into one problem to balance the opposing needs of various design criteria using the embedded system approach is presented.
Fluid Dynamics and Solid Mechanics
U.S. Department of Energy (DOE) all webpages (Extended Search)
ADTSC T T-3 Fluid Dynamics and Solid Mechanics Basic and applied research in theoretical continuum dynamics, modern hydrodynamic theory, materials modeling, global climate ...
Hydra modeling of experiments to study ICF capsule fill hole dynamics using surrogate targets
Elliott, J B
2007-08-27
In this section the results of HYDRA [1] design simulations will be discussed. The simulations were conducted in two dimensional, RZ geometry, with the fill tube on axis. The radiation transport was treated in the diffusion approximation using 15 energy groups. Opacities were calculated. The equations of state (EOS) for all materials used were from a combined analytic/Thomas-Fermi EOS which uses a modified Cowan model for the ion EOS, and uses a scaled Thomas-Fermi table for the electron EOS.
Transit Users Group Supports Transit Agencies with Natural Gas Buses
Not Available
2002-04-01
Fact sheet describes the benefits of the Transit Users Group, which supports transit groups with compressed natural gas (CNG) buses.
Gravitational waves from global second order phase transitions
Jr, John T. Giblin; Price, Larry R.; Siemens, Xavier; Vlcek, Brian E-mail: larryp@caltech.edu E-mail: bvlcek@uwm.edu
2012-11-01
Global second-order phase transitions are expected to produce scale-invariant gravitational wave spectra. In this manuscript we explore the dynamics of a symmetry-breaking phase transition using lattice simulations. We explicitly calculate the stochastic gravitational wave background produced during the transition and subsequent self-ordering phase. We comment on this signal as it compares to the scale-invariant spectrum produced during inflation.
A dynamic model for the optimization of oscillatory low grade heat engines
Markides, Christos N.; Smith, Thomas C. B.
2015-01-22
The efficiency of a thermodynamic system is a key quantity on which its usefulness and wider application relies. This is especially true for a device that operates with marginal energy sources and close to ambient temperatures. Various definitions of efficiency are available, each of which reveals a certain performance characteristic of a device. Of these, some consider only the thermodynamic cycle undergone by the working fluid, whereas others contain additional information, including relevant internal components of the device that are not part of the thermodynamic cycle. Yet others attempt to factor out the conditions of the surroundings with which the device is interfacing thermally during operation. In this paper we present a simple approach for the modeling of complex oscillatory thermal-fluid systems capable of converting low grade heat into useful work. We apply the approach to the NIFTE, a novel low temperature difference heat utilization technology currently under development. We use the results from the model to calculate various efficiencies and comment on the usefulness of the different definitions in revealing performance characteristics. We show that the approach can be applied to make design optimization decisions, and suggest features for optimal efficiency of the NIFTE.
Dynamic modeling of physical phenomena for probabilistic assessment of spent fuel accidents
Benjamin, A.S.
1997-11-01
If there should be an accident involving drainage of all the water from a spent fuel pool, the fuel elements will heat up until the heat produced by radioactive decay is balanced by that removed by natural convection to air, thermal radiation, and other means. If the temperatures become high enough for the cladding or other materials to ignite due to rapid oxidation, then some of the fuel might melt, leading to an undesirable release of radioactive materials. The amount of melting is dependent upon the fuel loading configuration and its age, the oxidation and melting characteristics of the materials, and the potential effectiveness of recovery actions. The authors have developed methods for modeling the pertinent physical phenomena and integrating the results with a probabilistic treatment of the uncertainty distributions. The net result is a set of complementary cumulative distribution functions for the amount of fuel melted.
Bifurcation and chaos in the simple passive dynamic walking model with upper body
Li, Qingdu; Guo, Jianli; Yang, Xiao-Song
2014-09-01
We present some rich new complex gaits in the simple walking model with upper body by Wisse et al. in [Robotica 22, 681 (2004)]. We first show that the stable gait found by Wisse et al. may become chaotic via period-doubling bifurcations. Such period-doubling routes to chaos exist for all parameters, such as foot mass, upper body mass, body length, hip spring stiffness, and slope angle. Then, we report three new gaits with period 3, 4, and 6; for each gait, there is also a period-doubling route to chaos. Finally, we show a practical method for finding a topological horseshoe in 3D Poincaré map, and present a rigorous verification of chaos from these gaits.
High-order continuum kinetic method for modeling plasma dynamics in phase space
Vogman, G. V.; Colella, P.; Shumlak, U.
2014-12-15
Continuum methods offer a high-fidelity means of simulating plasma kinetics. While computationally intensive, these methods are advantageous because they can be cast in conservation-law form, are not susceptible to noise, and can be implemented using high-order numerical methods. Advances in continuum method capabilities for modeling kinetic phenomena in plasmas require the development of validation tools in higher dimensional phase space and an ability to handle non-cartesian geometries. To that end, a new benchmark for validating Vlasov-Poisson simulations in 3D (x,vx,vy) is presented. The benchmark is based on the Dory-Guest-Harris instability and is successfully used to validate a continuum finite volumemore » algorithm. To address challenges associated with non-cartesian geometries, unique features of cylindrical phase space coordinates are described. Preliminary results of continuum kinetic simulations in 4D (r,z,vr,vz) phase space are presented.« less
ANALYTICAL MODELS OF EXOPLANETARY ATMOSPHERES. I. ATMOSPHERIC DYNAMICS VIA THE SHALLOW WATER SYSTEM
Heng, Kevin; Workman, Jared E-mail: jworkman@coloradomesa.edu
2014-08-01
Within the context of exoplanetary atmospheres, we present a comprehensive linear analysis of forced, damped, magnetized shallow water systems, exploring the effects of dimensionality, geometry (Cartesian, pseudo-spherical, and spherical), rotation, magnetic tension, and hydrodynamic and magnetic sources of friction. Across a broad range of conditions, we find that the key governing equation for atmospheres and quantum harmonic oscillators are identical, even when forcing (stellar irradiation), sources of friction (molecular viscosity, Rayleigh drag, and magnetic drag), and magnetic tension are included. The global atmospheric structure is largely controlled by a single key parameter that involves the Rossby and Prandtl numbers. This near-universality breaks down when either molecular viscosity or magnetic drag acts non-uniformly across latitude or a poloidal magnetic field is present, suggesting that these effects will introduce qualitative changes to the familiar chevron-shaped feature witnessed in simulations of atmospheric circulation. We also find that hydrodynamic and magnetic sources of friction have dissimilar phase signatures and affect the flow in fundamentally different ways, implying that using Rayleigh drag to mimic magnetic drag is inaccurate. We exhaustively lay down the theoretical formalism (dispersion relations, governing equations, and time-dependent wave solutions) for a broad suite of models. In all situations, we derive the steady state of an atmosphere, which is relevant to interpreting infrared phase and eclipse maps of exoplanetary atmospheres. We elucidate a pinching effect that confines the atmospheric structure to be near the equator. Our suite of analytical models may be used to develop decisively physical intuition and as a reference point for three-dimensional magnetohydrodynamic simulations of atmospheric circulation.
Quantum emitters dynamically coupled to a quantum field
Acevedo, O. L.; Quiroga, L.; Rodrguez, F. J.; Johnson, N. F.
2013-12-04
We study theoretically the dynamical response of a set of solid-state quantum emitters arbitrarily coupled to a single-mode microcavity system. Ramping the matter-field coupling strength in round trips, we quantify the hysteresis or irreversible quantum dynamics. The matter-field system is modeled as a finite-size Dicke model which has previously been used to describe equilibrium (including quantum phase transition) properties of systems such as quantum dots in a microcavity. Here we extend this model to address non-equilibrium situations. Analyzing the systems quantum fidelity, we find that the near-adiabatic regime exhibits the richest phenomena, with a strong asymmetry in the internal collective dynamics depending on which phase is chosen as the starting point. We also explore signatures of the crossing of the critical points on the radiation subsystem by monitoring its Wigner function; then, the subsystem can exhibit the emergence of non-classicality and complexity.
Modekurti, Srinivasarao; Bhattacharyya, Debangsu; Zitney, Stephen E.
2013-07-31
A one-dimensional, non-isothermal, pressure-driven dynamic model has been developed for a two-stage bubbling fluidized bed (BFB) adsorber-reactor for solid-sorbent carbon dioxide (CO{sub 2}) capture using Aspen Custom Modeler® (ACM). The BFB model for the flow of gas through a continuous phase of downward moving solids considers three regions: emulsion, bubble, and cloud-wake. Both the upper and lower reactor stages are of overflow-type configuration, i.e., the solids leave from the top of each stage. In addition, dynamic models have been developed for the downcomer that transfers solids between the stages and the exit hopper that removes solids from the bottom of the bed. The models of all auxiliary equipment such as valves and gas distributor have been integrated with the main model of the two-stage adsorber reactor. Using the developed dynamic model, the transient responses of various process variables such as CO{sub 2} capture rate and flue gas outlet temperatures have been studied by simulating typical disturbances such as change in the temperature, flowrate, and composition of the incoming flue gas from pulverized coal-fired power plants. In control studies, the performance of a proportional-integral-derivative (PID) controller, feedback-augmented feedforward controller, and linear model predictive controller (LMPC) are evaluated for maintaining the overall CO{sub 2} capture rate at a desired level in the face of typical disturbances.
Computational fluid dynamics modeling of two-phase flow in a BWR fuel assembly. Final CRADA Report.
Tentner, A.; Nuclear Engineering Division
2009-10-13
A direct numerical simulation capability for two-phase flows with heat transfer in complex geometries can considerably reduce the hardware development cycle, facilitate the optimization and reduce the costs of testing of various industrial facilities, such as nuclear power plants, steam generators, steam condensers, liquid cooling systems, heat exchangers, distillers, and boilers. Specifically, the phenomena occurring in a two-phase coolant flow in a BWR (Boiling Water Reactor) fuel assembly include coolant phase changes and multiple flow regimes which directly influence the coolant interaction with fuel assembly and, ultimately, the reactor performance. Traditionally, the best analysis tools for this purpose of two-phase flow phenomena inside the BWR fuel assembly have been the sub-channel codes. However, the resolution of these codes is too coarse for analyzing the detailed intra-assembly flow patterns, such as flow around a spacer element. Advanced CFD (Computational Fluid Dynamics) codes provide a potential for detailed 3D simulations of coolant flow inside a fuel assembly, including flow around a spacer element using more fundamental physical models of flow regimes and phase interactions than sub-channel codes. Such models can extend the code applicability to a wider range of situations, which is highly important for increasing the efficiency and to prevent accidents.
Baosheng Jin; Rui Xiao; Zhongyi Deng; Qilei Song
2009-07-01
To concentrate CO{sub 2} in combustion processes by efficient and energy-saving ways is a first and very important step for its sequestration. Chemical looping combustion (CLC) could easily achieve this goal. A chemical-looping combustion system consists of a fuel reactor and an air reactor. Two reactors in the form of interconnected fluidized beds are used in the process: (1) a fuel reactor where the oxygen carrier is reduced by reaction with the fuel, and (2) an air reactor where the reduced oxygen carrier from the fuel reactor is oxidized with air. The outlet gas from the fuel reactor consists of CO{sub 2} and H{sub 2}O, while the outlet gas stream from the air reactor contains only N{sub 2} and some unused O{sub 2}. The water in combustion products can be easily removed by condensation and pure carbon dioxide is obtained without any loss of energy for separation. Until now, there is little literature about mathematical modeling of chemical-looping combustion using the computational fluid dynamics (CFD) approach. In this work, the reaction kinetic model of the fuel reactor (CaSO{sub 4}+ H{sub 2}) is developed by means of the commercial code FLUENT and the effects of partial pressure of H{sub 2} (concentration of H{sub 2}) on chemical looping combustion performance are also studied. The results show that the concentration of H{sub 2} could enhance the CLC performance.
Sub-Poissonian statistics in order-to-chaos transition
Kryuchkyan, Gagik Yu. [Yerevan State University, Manookyan 1, Yerevan 375049, (Armenia); Institute for Physical Research, National Academy of Sciences, Ashtarak-2 378410, (Armenia); Manvelyan, Suren B. [Institute for Physical Research, National Academy of Sciences, Ashtarak-2 378410, (Armenia)
2003-07-01
We study the phenomena at the overlap of quantum chaos and nonclassical statistics for the time-dependent model of nonlinear oscillator. It is shown in the framework of Mandel Q parameter and Wigner function that the statistics of oscillatory excitation numbers is drastically changed in the order-to-chaos transition. The essential improvement of sub-Poissonian statistics in comparison with an analogous one for the standard model of driven anharmonic oscillator is observed for the regular operational regime. It is shown that in the chaotic regime, the system exhibits the range of sub-Poissonian and super-Poissonian statistics which alternate one to other depending on time intervals. Unusual dependence of the variance of oscillatory number on the external noise level for the chaotic dynamics is observed. The scaling invariance of the quantum statistics is demonstrated and its relation to dissipation and decoherence is studied.
High-order continuum kinetic method for modeling plasma dynamics in phase space
Vogman, G. V.; Colella, P.; Shumlak, U.
2014-12-15
Continuum methods offer a high-fidelity means of simulating plasma kinetics. While computationally intensive, these methods are advantageous because they can be cast in conservation-law form, are not susceptible to noise, and can be implemented using high-order numerical methods. Advances in continuum method capabilities for modeling kinetic phenomena in plasmas require the development of validation tools in higher dimensional phase space and an ability to handle non-cartesian geometries. To that end, a new benchmark for validating Vlasov-Poisson simulations in 3D (x,v_{x},v_{y}) is presented. The benchmark is based on the Dory-Guest-Harris instability and is successfully used to validate a continuum finite volume algorithm. To address challenges associated with non-cartesian geometries, unique features of cylindrical phase space coordinates are described. Preliminary results of continuum kinetic simulations in 4D (r,z,v_{r},v_{z}) phase space are presented.
Anastasia Gribik; Doona Guillen, PhD; Daniel Ginosar, PhD
2008-09-01
Currently multi-tubular fixed bed reactors, fluidized bed reactors, and slurry bubble column reactors (SBCRs) are used in commercial Fischer Tropsch (FT) synthesis. There are a number of advantages of the SBCR compared to fixed and fluidized bed reactors. The main advantage of the SBCR is that temperature control and heat recovery are more easily achieved. The SBCR is a multiphase chemical reactor where a synthesis gas, comprised mainly of H2 and CO, is bubbled through a liquid hydrocarbon wax containing solid catalyst particles to produce specialty chemicals, lubricants, or fuels. The FT synthesis reaction is the polymerization of methylene groups [-(CH2)-] forming mainly linear alkanes and alkenes, ranging from methane to high molecular weight waxes. The Idaho National Laboratory is developing a computational multiphase fluid dynamics (CMFD) model of the FT process in a SBCR. This paper discusses the incorporation of absorption and reaction kinetics into the current hydrodynamic model. A phased approach for incorporation of the reaction kinetics into a CMFD model is presented here. Initially, a simple kinetic model is coupled to the hydrodynamic model, with increasing levels of complexity added in stages. The first phase of the model includes incorporation of the absorption of gas species from both large and small bubbles into the bulk liquid phase. The driving force for the gas across the gas liquid interface into the bulk liquid is dependent upon the interfacial gas concentration in both small and large bubbles. However, because it is difficult to measure the concentration at the gas-liquid interface, coefficients for convective mass transfer have been developed for the overall driving force between the bulk concentrations in the gas and liquid phases. It is assumed that there are no temperature effects from mass transfer of the gas phases to the bulk liquid phase, since there are only small amounts of dissolved gas in the liquid phase. The product from the
Simulations of flame acceleration and deflagration-to-detonation transitions in methane-air systems
Kessler, D.A.; Gamezo, V.N.; Oran, E.S. [Laboratory for Computational Physics and Fluid Dynamics, Naval Research Laboratory, Washington, DC (United States)
2010-11-15
Flame acceleration and deflagration-to-detonation transitions (DDT) in large obstructed channels filled with a stoichiometric methane-air mixture are simulated using a single-step reaction mechanism. The reaction parameters are calibrated using known velocities and length scales of laminar flames and detonations. Calculations of the flame dynamics and DDT in channels with obstacles are compared to previously reported experimental data. The results obtained using the simple reaction model qualitatively, and in many cases, quantitatively match the experiments and are found to be largely insensitive to small variations in model parameters. (author)
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Transition Study Paul N. Leiby, David L. Greene, Zhenhong Lin, David Bowman, Sujit Das Oak Ridge National Laboratory July 26, 2010 Presented at "Overview of Light-duty Vehicle Studies" Washington, DC Workshop 2 Overview * Some lessons learned from analyzing fuel transitions - Find barriers to transitions significant, but progress being made - Review work by DOE-sponsored team, highlighting key factors * Note some similar findings by NRC * Find important role for policy - in advancing
Ostorero, L.; Moderski, R.; Stawarz, L.; Diaferio, A.; Kowalska, I.; Cheung, C.C.; Kataoka, J.; Begelman, M.C.; Wagner, S.J.; ,
2010-06-07
In a dynamical-radiative model we recently developed to describe the physics of compact, GHz-Peaked-Spectrum (GPS) sources, the relativistic jets propagate across the inner, kpc-sized region of the host galaxy, while the electron population of the expanding lobes evolves and emits synchrotron and inverse-Compton (IC) radiation. Interstellar-medium gas clouds engulfed by the expanding lobes, and photoionized by the active nucleus, are responsible for the radio spectral turnover through free-free absorption (FFA) of the synchrotron photons. The model provides a description of the evolution of the GPS spectral energy distribution (SED) with the source expansion, predicting significant and complex high-energy emission, from the X-ray to the {gamma}-ray frequency domain. Here, we test this model with the broad-band SEDs of a sample of eleven X-ray emitting GPS galaxies with Compact-Symmetric-Object (CSO) morphology, and show that: (i) the shape of the radio continuum at frequencies lower than the spectral turnover is indeed well accounted for by the FFA mechanism; (ii) the observed X-ray spectra can be interpreted as non-thermal radiation produced via IC scattering of the local radiation fields off the lobe particles, providing a viable alternative to the thermal, accretion-disk dominated scenario. We also show that the relation between the hydrogen column densities derived from the X-ray (N{sub H}) and radio (N{sub HI}) data of the sources is suggestive of a positive correlation, which, if confirmed by future observations, would provide further support to our scenario of high-energy emitting lobes.
Tidwell, Vincent Carroll; Sun, Amy Cha-Tien; Peplinski, William J.; Klise, Geoffrey Taylor
2012-04-01
Water resource management requires collaborative solutions that cross institutional and political boundaries. This work describes the development and use of a computer-based tool for assessing the impact of additional water allocation from the Gila River and the San Francisco River prescribed in the 2004 Arizona Water Settlements Act. Between 2005 and 2010, Sandia National Laboratories engaged concerned citizens, local water stakeholders, and key federal and state agencies to collaboratively create the Gila-San Francisco Decision Support Tool. Based on principles of system dynamics, the tool is founded on a hydrologic balance of surface water, groundwater, and their associated coupling between water resources and demands. The tool is fitted with a user interface to facilitate sensitivity studies of various water supply and demand scenarios. The model also projects the consumptive use of water in the region as well as the potential CUFA (Consumptive Use and Forbearance Agreement which stipulates when and where Arizona Water Settlements Act diversions can be made) diversion over a 26-year horizon. Scenarios are selected to enhance our understanding of the potential human impacts on the rivers ecological health in New Mexico; in particular, different case studies thematic to water conservation, water rights, and minimum flow are tested using the model. The impact on potential CUFA diversions, agricultural consumptive use, and surface water availability are assessed relative to the changes imposed in the scenarios. While it has been difficult to gage the acceptance level from the stakeholders, the technical information that the model provides are valuable for facilitating dialogues in the context of the new settlement.
Alameda-Contra Costa Transit District (AC Transit) Fuel Cell Transit Buses:
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Third Evaluation Report | Department of Energy Report Alameda-Contra Costa Transit District (AC Transit) Fuel Cell Transit Buses: Third Evaluation Report This report describes operations at Alameda-Contra Costa Transit district for three protoype fuel cell buses and six diesel buses operating from the same location. 43545-1.pdf (732.59 KB) More Documents & Publications SunLine Transit Agency Fuel Cell Transit Bus: Fifth Evaluation Report SunLine Transit Agency Hydrogen-Powered Transit
Office of Environmental Management (EM)
... The transition plan identifies and guides the execution of the actions needed to move the ... Communication with the site's stakeholders and regulatory agencies builds on existing ...
Office of Environmental Management (EM)
Site Transition Guidance March 2010 Office of Environmental Management U.S. Department of Energy Washington D. C. 20585 Standard Review Plan (SRP) Technical Framework for EM...
Hydrogen Transition Infrastructure Analysis
Melendez, M.; Milbrandt, A.
2005-05-01
Presentation for the 2005 U.S. Department of Energy Hydrogen Program review analyzes the hydrogen infrastructure needed to accommodate a transitional hydrogen fuel cell vehicle demand.
On the reversibility of transitions between closed and open cellular convection
Feingold, G.; Koren, I.; Yamaguchi, T.; Kazil, J.
2015-02-26
The two-way transition between closed and open cellular convection is addressed in an idealized cloud resolving modeling framework. A series of cloud resolving simulations shows that the transition between closed and open cellular states is asymmetrical, and characterized by a rapid ("runaway") transition from the closed- to the open-cell state, but slower recovery to the closed-cell state. Given that precipitation initiates the closed-open cell transition, and that the recovery requires a suppression of the precipitation, we apply an ad hoc time-varying drop concentration to initiate and suppress precipitation. We show that the asymmetry in the two-way transition occurs even formore » very rapid drop concentration replenishment. The primary barrier to recovery is the loss in turbulence kinetic energy (TKE) associated with the loss in cloud water (and associated radiative cooling), and the stabilization of the boundary layer during the open-cell period. In transitioning from the open to the closed state, the system faces the Sisyphusian task of replenishing cloud water fast enough to counter precipitation losses, such that it can generate radiative cooling and TKE. Recovery to the closed cell state is slower when radiative cooling is inefficient such as in the presence of free tropospheric clouds, or after sunrise, when it is hampered by the absorption of shortwave radiation. Tests suggest that a faster return to the closed-cell state requires that the drop concentration recovery be accompanied by significant dynamical forcing, e.g., via an increase in surface latent and sensible heat fluxes. This is supported by simulations with a simple predator-prey dynamical system analogue. It is suggested that the observed closing of open cells by ship effluent likely occurs when aerosol intrusions are large, when contact comes prior to the heaviest drizzle in the early morning hours, and when the free troposphere is cloud-free.« less
Nichols, B.D.; Mueller, C.; Necker, G.A.; Travis, J.R.; Spore, J.W.; Lam, K.L.; Royl, P.; Redlinger, R.; Wilson, T.L.
1998-10-01
Los Alamos National Laboratory (LANL) and Forschungszentrum Karlsruhe (FzK) are developing GASFLOW, a three-dimensional (3D) fluid dynamics field code as a best-estimate tool to characterize local phenomena within a flow field. Examples of 3D phenomena include circulation patterns; flow stratification; hydrogen distribution mixing and stratification; combustion and flame propagation; effects of noncondensable gas distribution on local condensation and evaporation; and aerosol entrainment, transport, and deposition. An analysis with GASFLOW will result in a prediction of the gas composition and discrete particle distribution in space and time throughout the facility and the resulting pressure and temperature loadings on the walls and internal structures with or without combustion. A major application of GASFLOW is for predicting the transport, mixing, and combustion of hydrogen and other gases in nuclear reactor containments and other facilities. It has been applied to situations involving transporting and distributing combustible gas mixtures. It has been used to study gas dynamic behavior (1) in low-speed, buoyancy-driven flows, as well as sonic flows or diffusion dominated flows; and (2) during chemically reacting flows, including deflagrations. The effects of controlling such mixtures by safety systems can be analyzed. The code version described in this manual is designated GASFLOW 2.1, which combines previous versions of the United States Nuclear Regulatory Commission code HMS (for Hydrogen Mixing Studies) and the Department of Energy and FzK versions of GASFLOW. The code was written in standard Fortran 90. This manual comprises three volumes. Volume I describes the governing physical equations and computational model. Volume II describes how to use the code to set up a model geometry, specify gas species and material properties, define initial and boundary conditions, and specify different outputs, especially graphical displays. Sample problems are included
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Report and Appendices | Department of Energy Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report and Appendices Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report and Appendices This report describes operations at Connecticut Transit (CTTRANSIT) in Hartford for one prototype fuel cell bus and three new diesel buses operating from the same location. 45670-1.pdf (836.62 KB) More Documents & Publications SunLine Transit Agency Fuel Cell Transit
DOE Hydrogen Transition Analysis Workshop | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Transition Analysis Workshop DOE Hydrogen Transition Analysis Workshop The U.S. Department of Energy (DOE) sponsored a Hydrogen Transition Analysis Workshop in Washington, D.C., on January 26, 2006. Attendees included automobile and energy company representatives, industrial gas company representatives, analysts, national laboratories, and DOE program managers. The purpose of the workshop was to gather input and feedback on the hydrogen transition models currently being funded by DOE. Agenda,
Transits of planets with small intervals in circumbinary systems
Liu, Hui-Gen; Wang, Ying; Zhang, Hui; Zhou, Ji-Lin
2014-08-01
Transit times around single stars can be described well by a linear ephemeris. However, transit times in circumbinary systems are influenced both by the gravitational perturbations and the orbital phase variations of the central binary star. Adopting a coplanar analog of Kepler-16 as an example, we find that circumbinary planets can transit the same star more than once during a single planetary orbit, a phenomenon we call 'tight transits.' In certain geometric architecture, the projected orbital velocity of the planet and the secondary star can approach zero and change sign, resulting in very long transits and/or 2-3 transits during a single binary orbit. Whether tight transits are possible for a particular system depends primarily on the binary mass ratio and the orbital architecture of both the binary and the planet. We derive a time-dependent criterion to judge when tight transits are possible for any circumbinary system. These results are verified with full dynamical integrations that also reveal other tight transit characteristics, i.e., the transit durations and the intervals between tight transits. For the seven currently known circumbinary systems, we estimate these critical parameters both analytically and numerically. Due to the mutual inclination between the planet and the binary, tight transits can only occur across the less massive star B in Kepler-16, -34, -35, and -47 (for both planets). The long-term average frequency of tight transits (compared to typical transits) for Kepler-16, -34, and -35 are estimated to be several percent. Using full numerical integrations, the next tight transit for each system is predicted and the soonest example appears to be Kepler-47b and -47c, which are likely to have tight transits before 2025. These unique and valuable events often deserve special observational scrutiny.
Churchfield, M. J.; Moriarty, P. J.; Hao, Y.; Lackner, M. A.; Barthelmie, R.; Lundquist, J.; Oxley, G. S.
2014-12-01
The focus of this work is the comparison of the dynamic wake meandering model and large-eddy simulation with field data from the Egmond aan Zee offshore wind plant composed of 36 3-MW turbines. The field data includes meteorological mast measurements, SCADA information from all turbines, and strain-gauge data from two turbines. The dynamic wake meandering model and large-eddy simulation are means of computing unsteady wind plant aerodynamics, including the important unsteady meandering of wakes as they convect downstream and interact with other turbines and wakes. Both of these models are coupled to a turbine model such that power and mechanical loads of each turbine in the wind plant are computed. We are interested in how accurately different types of waking (e.g., direct versus partial waking), can be modeled, and how background turbulence level affects these loads. We show that both the dynamic wake meandering model and large-eddy simulation appear to underpredict power and overpredict fatigue loads because of wake effects, but it is unclear that they are really in error. This discrepancy may be caused by wind-direction uncertainty in the field data, which tends to make wake effects appear less pronounced.
Giant elastic tunability in strained BiFeO3 near an electrically induced phase transition
Yu, Pu; Vasudevan, Rama K.; Tselev, Alexander; Xue, Fei; Chen, Long -Qing; Maksymovych, Petro; Kalinin, Sergei V.; Balke, Nina; Li, Q.; Cao, Y.; et al
2015-01-01
Elastic anomalies are signatures of phase transitions in condensed matters and have traditionally been studied using various techniques spanning from neutron scattering to static mechanical testing. Here, using band-excitation elastic/piezoresponse spectroscopy, we probed sub-MHz elastic dynamics of a tip bias-induced rhombohedral–tetragonal phase transition of strained (001)-BiFeO3 (rhombohedral) ferroelectric thin films from ~103 nm3 sample volumes. Near this transition, we observed that the Young's modulus intrinsically softens by over 30% coinciding with 2-3 folds enhancement of local piezoresponse. Coupled with phase-field modeling, we also addressed the influence of polarization switching and mesoscopic structural heterogeneities (e.g., domain walls) on the kinetics ofmore » this phase transition, thereby providing fresh insights into the morphotropic phase boundary (MPB) in ferroelectrics. Moreover, the giant electrically tunable elastic stiffness and corresponding electromechanical properties observed here suggest potential applications of BiFeO3 in next-generation frequency-agile electroacoustic devices, based on utilization of the soft modes underlying successive ferroelectric phase transitions.« less
Zero interface tensions at the deconfining phase transition for...
Office of Scientific and Technical Information (OSTI)
gauge theory Citation Details In-Document Search Title: Zero interface tensions at the deconfining phase transition for a matrix model of a SU() gauge theory Authors: ...
Samolyuk, German D.; Osetskiy, Yury N.; Stoller, Roger E.
2015-06-03
We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascade production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (~0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential.
Samolyuk, German D.; Osetskiy, Yury N.; Stoller, Roger E.
2015-06-03
We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascademore » production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (~0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential.« less
AC Transit | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Technology Validation » AC Transit AC Transit AC Transit logo AC Transit (or the Alameda-Contra Costa Transit District) is based in Oakland, California, and provides transportation services to the East Bay of San Francisco. The 360-square-mile service area includes 13 cities and adjacent unincorporated areas in Alameda and Contra Costa counties. AC Transit's approximately 638 vehicles serve more than 65 million annual passengers. Photo of zero emission hydrogen fuel cell bus at AC Transit.
Bajo, Juan Jos; Granucci, Giovanni Persico, Maurizio
2014-01-28
We implemented a method for the treatment of field induced transitions in trajectory surface hopping simulations, in the framework of the local diabatization scheme, especially suited for on-the-fly dynamics. The method is applied to a simple one-dimensional model with an avoided crossing and compared with quantum wavepacket dynamics. The results show the importance of introducing a proper decoherence correction to surface hopping, in order to obtain meaningful results. Also the energy conservation policy of standard surface hopping must be revised: in fact, the quantum wavepacket energetics is well reproduced if energy absorption/emission is allowed for in the hops determined by radiation-molecule coupling. To our knowledge, this is the first time the issues of decoherence and energy conservation have been analyzed in depth to devise a mixed quantum-classical method for dynamics with molecule-field interactions.
Earth materials and earth dynamics
Bennett, K; Shankland, T.
2000-11-01
In the project ''Earth Materials and Earth Dynamics'' we linked fundamental and exploratory, experimental, theoretical, and computational research programs to shed light on the current and past states of the dynamic Earth. Our objective was to combine different geological, geochemical, geophysical, and materials science analyses with numerical techniques to illuminate active processes in the Earth. These processes include fluid-rock interactions that form and modify the lithosphere, non-linear wave attenuations in rocks that drive plate tectonics and perturb the earth's surface, dynamic recrystallization of olivine that deforms the upper mantle, development of texture in high-pressure olivine polymorphs that create anisotropic velocity regions in the convecting upper mantle and transition zone, and the intense chemical reactions between the mantle and core. We measured physical properties such as texture and nonlinear elasticity, equation of states at simultaneous pressures and temperatures, magnetic spins and bonding, chemical permeability, and thermal-chemical feedback to better characterize earth materials. We artificially generated seismic waves, numerically modeled fluid flow and transport in rock systems and modified polycrystal plasticity theory to interpret measured physical properties and integrate them into our understanding of the Earth. This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL).
Yu, Miao; Wang, Guiling; Chen, Haishan
2016-03-01
Assessing and quantifying the uncertainties in projected future changes of energy and water budgets over land surface are important steps toward improving our confidence in climate change projections. In our study, the contribution of land surface models to the inter-GCM variation of projected future changes in land surface energy and water fluxes are assessed based on output from 19 global climate models (GCMs) and offline Community Land Model version 4 (CLM4) simulations driven by meteorological forcing from the 19 GCMs. Similar offline simulations using CLM4 with its dynamic vegetation submodel are also conducted to investigate how dynamic vegetation feedback, amore » process that is being added to more earth system models, may amplify or moderate the intermodel variations of projected future changes. Projected changes are quantified as the difference between the 2081–2100 period from the Representative Concentration Pathway 8.5 (RCP8.5) future experiment and the 1981–2000 period from the historical simulation. Under RCP8.5, projected changes in surface water and heat fluxes show a high degree of model dependency across the globe. Although precipitation is very likely to increase in the high latitudes of the Northern Hemisphere, a high degree of model-related uncertainty exists for evapotranspiration, soil water content, and surface runoff, suggesting discrepancy among land surface models (LSMs) in simulating the surface hydrological processes and snow-related processes. Large model-related uncertainties for the surface water budget also exist in the Tropics including southeastern South America and Central Africa. Moreover, these uncertainties would be reduced in the hypothetical scenario of a single near-perfect land surface model being used across all GCMs, suggesting the potential to reduce uncertainties through the use of more consistent approaches toward land surface model development. Under such a scenario, the most significant reduction is likely to
Gabl, Sonja; Schröder, Christian; Braun, Daniel; Steinhauser, Othmar; Weingärtner, Hermann
2014-05-14
Combining simulation and model theories, this paper analyses the impact of pair dynamics on the intermolecular nuclear Overhauser effect (NOE) in liquids. For the first time, we give a distance resolved NOE. When applied to the ionic liquid 1-ethyl-3-methyl-imidazolium tetrafluoroborate the NOE turns out to be of long-range nature. This behaviour translates to the experimentally measured cross- and longitudinal relaxation rates. We were able to calculate the heteronuclear NOE from simulation data, despite the high computational effort. Model theories are computationally less demanding and cover the complete frequency range of the respective spectral density function, they are usually based on a very simple pair distribution function and the solution of the diffusion equation. In order to model the simulated data sufficiently, these simplifications in structure and dynamics have to be generalised considerably.
Pion-Photon Transition Distribution Amplitudes
Courtoy, A.; Noguera, S.
2008-08-29
The newly introduced Transition Distribution Amplitudes (TDAs) are discussed for the {pi}-{gamma} transitions. Relations between {pi}-{gamma} and {gamma}-{pi} TDAs for different cases are given. Numerical values for the {pi}-{gamma} TDAs in different models are compared. GPD's features are extended to TDAs and the role of PCAC highlighted. We give hints for the evaluation of cross sections for meson pair production in our approach.
Unbiased computation of transition times by pathway recombination
Kuipers, J. [Institute for Theoretical Physics, Utrecht University, Leuvenlaan 4, Utrecht 3584 CE (Netherlands); Barkema, G. T. [Institute for Theoretical Physics, Utrecht University, Leuvenlaan 4, Utrecht 3584 CE (Netherlands); Instituut-Lorentz for Theoretical Physics, Leiden University, Niels Bohrweg 2, Leiden 2333 CA (Netherlands)
2008-05-07
In many systems, the time scales of the microscopic dynamics and macroscopic dynamics of interest are separated by many orders of magnitude. Examples abound, for instance, nucleation, protein folding, and chemical reactions. For these systems, direct simulation of phase space trajectories does not efficiently determine most physical quantities of interest. The past decade has seen the advent of methods circumventing brute force simulation. For most dynamical quantities, these methods all share the drawback of systematical errors. We present a novel method for generating ensembles of phase space trajectories. By sampling small pieces of these trajectories in different phase space domains and piecing them together in a smart way using equilibrium properties, we obtain physical quantities such as transition times. This method does not have any systematical error and is very efficient; the computational effort to calculate the first passage time across a free energy barrier does not increase with the height of the barrier. The strength of the method is shown in the Ising model. Accurate measurements of nucleation times span almost ten orders of magnitude and reveal corrections to classical nucleation theory.
Federal Transit Administration-National Transit Database (NTD...
Open Energy Information (Open El) [EERE & EIA]
Type: Dataset User Interface: Website Website: www.ntdprogram.govntdprogram Cost: Free Language: English Federal Transit Administration-National Transit Database (NTD)...
Li, Yuelin; Jiang, Zhang; Lin, Xiao -Min; Wen, Haidan; Walko, Donald A.; Deshmukh, Sanket A.; Subbaraman, Ram; Sankaranarayanan, Subramanian K. R. S.; Gray, Stephen K.; Ho, Phay
2015-01-30
Many potential industrial, medical, and environmental applications of metal nanorods rely on the physics and resultant kinetics and dynamics of the interaction of these particles with light. We report a surprising kinetics transition in the global melting of femtosecond laser-driven gold nanorod aqueous colloidal suspension. At low laser intensity, the melting exhibits a stretched exponential kinetics, which abruptly transforms into a compressed exponential kinetics when the laser intensity is raised. It is found the relative formation and reduction rate of intermediate shapes play a key role in the transition. Supported by both molecular dynamics simulations and a kinetic model, themore » behavior is traced back to the persistent heterogeneous nature of the shape dependence of the energy uptake, dissipation and melting of individual nanoparticles. These results could have significant implications for various applications such as water purification and electrolytes for energy storage that involve heat transport between metal nanorod ensembles and surrounding solvents.« less
Kuepferling, M. Basso, V.; Bennati, C.; Laviano, F.; Ghigo, G.
2014-05-07
We investigate the temperature induced ferromagnetic to paramagnetic phase transition in Co substituted La(Fe{sub x}Co{sub y}Si{sub 1−x−y}){sub 13} with x = 0.9 and low Co content of y = 0.015 (T{sub c}≃200 K) by means of magneto-optical imaging with indicator film and by calorimetry at very low temperature rates. We were able to visualize the motion of the ferromagnetic (FM)/paramagnetic (PM) front which is forming reproducible patterns independently of the temperature rate. The average velocity of the FM/PM front was calculated to be 10{sup −4} m/s during the continuous propagation and 4×10{sup −3} m/s during an avalanche. The heat flux was measured at low temperature rates by a differential scanning calorimeter and shows a reproducible sequence of individual and separated avalanches which occurs independently of the rate. We interpret the observed effects as the result of the athermal character of the phase transition.
Nguyen, Ba Nghiep; Gao, Fei; Henager, Charles H.; Kurtz, Richard J.
2014-05-01
This article proposes a new method to estimate the thermal conductivity of SiC/SiC composites subjected to neutron irradiation. The modeling method bridges different scales from the atomic scale to the scale of a 2D SiC/SiC composite. First, it studies the irradiation-induced point defects in perfect crystalline SiC using molecular dynamics (MD) simulations to compute the defect thermal resistance as a function of vacancy concentration and irradiation dose. The concept of defect thermal resistance is explored explicitly in the MD data using vacancy concentrations and thermal conductivity decrements due to phonon scattering. Point defect-induced swelling for chemical vapor deposited (CVD) SiC as a function of irradiation dose is approximated by scaling the corresponding MD results for perfect crystal ?-SiC to experimental data for CVD-SiC at various temperatures. The computed thermal defect resistance, thermal conductivity as a function of grain size, and definition of defect thermal resistance are used to compute the thermal conductivities of CVD-SiC, isothermal chemical vapor infiltrated (ICVI) SiC and nearly-stoichiometric SiC fibers. The computed fiber and ICVI-SiC matrix thermal conductivities are then used as input for an Eshelby-Mori-Tanaka approach to compute the thermal conductivities of 2D SiC/SiC composites subjected to neutron irradiation within the same irradiation doses. Predicted thermal conductivities for an irradiated Tyranno-SA/ICVI-SiC composite are found to be comparable to available experimental data for a similar composite ICVI-processed with these fibers.
Holographic entropy and real-time dynamics of quarkonium dissociation in non-Abelian plasma
Iatrakis, Ioannis; Kharzeev, Dmitri E.
2016-04-26
The peak of the heavy quark pair entropy at the deconfinement transition, observed in lattice QCD, suggests that the transition is effectively driven by the increase of the entropy of bound states. The growth of the entropy with the interquark distance leads to the emergent entropic force that induces dissociation of quarkonium states. Since the quark-gluon plasma around the transition point is a strongly coupled system, we use the gauge-gravity duality to study the entropy of heavy quarkonium and the real-time dynamics of its dissociation. In particular, we employ the improved holographic QCD model as a dual description of largemore » Nc Yang-Mills theory. Studying the dynamics of the fundamental string between the quarks placed on the boundary, we find that the entropy peaks at the transition point. We also study the real-time dynamics of the system by considering the holographic string falling in the black hole horizon where it equilibrates. As a result, in the vicinity of the deconfinement transition, the dissociation time is found to be less than a fermi, suggesting that the entropic destruction is the dominant dissociation mechanism in this temperature region.« less
Alternative fuel transit buses
Motta, R.; Norton, P.; Kelly, K.
1996-10-01
The National Renewable Energy Laboratory (NREL) is a U.S. Department of Energy (DOE) national laboratory; this project was funded by DOE. One of NREL`s missions is to objectively evaluate the performance, emissions, and operating costs of alternative fuel vehicles so fleet managers can make informed decisions when purchasing them. Alternative fuels have made greater inroads into the transit bus market than into any other. Each year, the American Public Transit Association (APTA) surveys its members on their inventory and buying plans. The latest APTA data show that about 4% of the 50,000 transit buses in its survey run on an alternative fuel. Furthermore, 1 in 5 of the new transit buses that members have on order are alternative fuel buses. This program was designed to comprehensively and objectively evaluate the alternative fuels in use in the industry.
Oligocyclopentadienyl transition metal complexes
de Azevedo, Cristina G.; Vollhardt, K. Peter C.
2002-01-18
Synthesis, characterization, and reactivity studies of oligocyclopentadienyl transition metal complexes, namely those of fulvalene, tercyclopentadienyl, quatercyclopentadienyl, and pentacyclopentadienyl(cyclopentadienyl) are the subject of this account. Thermal-, photo-, and redox chemistries of homo- and heteropolynuclear complexes are described.
Rakowski, Cynthia L.; Serkowski, John A.; Richmond, Marshall C.; Perkins, William A.
2010-12-01
In 2003, an extension of the existing ice and trash sluiceway was added at Bonneville Powerhouse 2 (B2). This extension started at the existing corner collector for the ice and trash sluiceway adjacent to Bonneville Powerhouse 2 and the new sluiceway was extended to the downstream end of Cascade Island. The sluiceway was designed to improve juvenile salmon survival by bypassing turbine passage at B2, and placing these smolt in downstream flowing water minimizing their exposure to fish and avian predators. In this study, a previously developed computational fluid dynamics model was modified and used to characterized tailrace hydraulics and sluiceway egress conditions for low total river flows and low levels of spillway flow. STAR-CD v4.10 was used for seven scenarios of low total river flow and low spill discharges. The simulation results were specifically examined to look at tailrace hydraulics at 5 ft below the tailwater elevation, and streamlines used to compare streamline pathways for streamlines originating in the corner collector outfall and adjacent to the outfall. These streamlines indicated that for all higher spill percentage cases (25% and greater) that streamlines from the corner collector did not approach the shoreline at the downstream end of Bradford Island. For the cases with much larger spill percentages, the streamlines from the corner collector were mid-channel or closer to the Washington shore as they moved downstream. Although at 25% spill at 75 kcfs total river, the total spill volume was sufficient to "cushion" the flow from the corner collector from the Bradford Island shore, areas of recirculation were modeled in the spillway tailrace. However, at the lowest flows and spill percentages, the streamlines from the B2 corner collector pass very close to the Bradford Island shore. In addition, the very flow velocity flows and large areas of recirculation greatly increase potential predator exposure of the spillway passed smolt. If there is
Stochastic resonance in a generalized Von Foerster population growth model
Lumi, N.; Mankin, R.
2014-11-12
The stochastic dynamics of a population growth model, similar to the Von Foerster model for human population, is studied. The influence of fluctuating environment on the carrying capacity is modeled as a multiplicative dichotomous noise. It is established that an interplay between nonlinearity and environmental fluctuations can cause single unidirectional discontinuous transitions of the mean population size versus the noise amplitude, i.e., an increase of noise amplitude can induce a jump from a state with a moderate number of individuals to that with a very large number, while by decreasing the noise amplitude an opposite transition cannot be effected. An analytical expression of the mean escape time for such transitions is found. Particularly, it is shown that the mean transition time exhibits a strong minimum at intermediate values of noise correlation time, i.e., the phenomenon of stochastic resonance occurs. Applications of the results in ecology are also discussed.
Soucasse, L.; Rivière, Ph.; Soufiani, A.; Xin, S.
2014-02-15
The transition to unsteadiness and the dynamics of weakly turbulent natural convection, coupled to wall or gas radiation in a differentially heated cubical cavity with adiabatic lateral walls, are studied numerically. The working fluid is air with small contents of water vapor and carbon dioxide whose infrared spectral radiative properties are modelled by the absorption distribution function model. A pseudo spectral Chebyshev collocation method is used to solve the flow field equations and is coupled to a direct ray tracing method for radiation transport. Flow structures are identified by means of either the proper orthogonal decomposition or the dynamic mode decomposition methods. We first retrieve the classical mechanism of transition to unsteadiness without radiation, characterized by counter-rotating streamwise-oriented vortices generated at the exit of the vertical boundary layers. Wall radiation through a transparent medium leads to a homogenization of lateral wall temperatures and the resulting transition mechanism is similar to that obtained with perfectly conducting lateral walls. The transition is due to an unstable stratification upstream the vertical boundary layers and is characterized by periodically oscillating transverse rolls of axis perpendicular to the main flow. When molecular gas radiation is accounted for, no periodic solution is found and the transition to unsteadiness displays complex structures with chimneys-like rolls whose axes are again parallel to the main flow. The origin of this instability is probably due to centrifugal forces, as suggested previously for the case without radiation. Above the transition to unsteadiness, at Ra = 3 × 10{sup 8}, it is shown that both wall and gas radiation significantly intensify turbulent fluctuations, decrease the thermal stratification in the core of the cavity, and increase the global circulation.
Okano, Makoto; Hagiya, Hideki; Sakurai, Takeaki; Akimoto, Katsuhiro; Shibata, Hajime; Niki, Shigeru; Kanemitsu, Yoshihiko
2015-05-04
The photocarrier dynamics of CuIn{sub 1?x}Ga{sub x}Se{sub 2} (CIGS) thin films were studied using white-light transient absorption (TA) measurements, as an understanding of this behavior is essential for improving the performance of solar cells composed of CIGS thin films. A characteristic double-peak structure due to the splitting of the valence bands in the CIGS was observed in the TA spectra under near-band-gap resonant excitation. From a comparison of the TA decay dynamics monitored at these two peaks, it was found that the slow-decay components of the electron and hole relaxation are on the nanosecond timescale. This finding is clear evidence of the long lifetimes of free photocarriers in polycrystalline CIGS thin films.
Popp, Alexander; Rose, Steven K.; Calvin, Katherine V.; Van Vuuren, Detlef; Dietrich, Jan P.; Wise, Marshall A.; Stehfest, Eike; Humpenoder, Florian; Kyle, G. Page; Van Vliet, Jasper; Bauer, Nico; Lotze-Campen, Hermann; Klein, David; Kriegler, Elmar
2014-04-01
This study is a model comparison assessing the drivers and impacts of bioenergy production on the global land system and the interaction with other land use based mitigation options in the context of the EMF 27 project. We compare and evaluate results from three integrated assessment models (GCAM, IMAGE, and ReMIND/MAgPIE). All three models project that dedicated bioenergy crops and biomass residues are a potentially important and cost-effective component of the energy system. But bioenergy deployment levels and feedstock composition vary notably across models as do the implications for land-use and greenhouse gas emissions and the interaction with other land use based mitigation measures. Despite numerous model differences, we identify a few that are likely contributing to differences in land-use and emissions attributable to energy crop deployment.
Yi, Jianbing; Yang, Xuan Li, Yan-Ran; Chen, Guoliang
2015-10-15
Purpose: Image-guided radiotherapy is an advanced 4D radiotherapy technique that has been developed in recent years. However, respiratory motion causes significant uncertainties in image-guided radiotherapy procedures. To address these issues, an innovative lung motion estimation model based on a robust point matching is proposed in this paper. Methods: An innovative robust point matching algorithm using dynamic point shifting is proposed to estimate patient-specific lung motion during free breathing from 4D computed tomography data. The correspondence of the landmark points is determined from the Euclidean distance between the landmark points and the similarity between the local images that are centered at points at the same time. To ensure that the points in the source image correspond to the points in the target image during other phases, the virtual target points are first created and shifted based on the similarity between the local image centered at the source point and the local image centered at the virtual target point. Second, the target points are shifted by the constrained inverse function mapping the target points to the virtual target points. The source point set and shifted target point set are used to estimate the transformation function between the source image and target image. Results: The performances of the authors’ method are evaluated on two publicly available DIR-lab and POPI-model lung datasets. For computing target registration errors on 750 landmark points in six phases of the DIR-lab dataset and 37 landmark points in ten phases of the POPI-model dataset, the mean and standard deviation by the authors’ method are 1.11 and 1.11 mm, but they are 2.33 and 2.32 mm without considering image intensity, and 1.17 and 1.19 mm with sliding conditions. For the two phases of maximum inhalation and maximum exhalation in the DIR-lab dataset with 300 landmark points of each case, the mean and standard deviation of target registration errors on the
Spin-current probe for phase transition in an insulator (Journal Article) |
Office of Scientific and Technical Information (OSTI)
DOE PAGES Spin-current probe for phase transition in an insulator Title: Spin-current probe for phase transition in an insulator Spin fluctuation and transition have always been one of the central topics of magnetism and condensed matter science. Experimentally, the spin fluctuation is found transcribed onto scattering intensity in the neutron-scattering process, which is represented by dynamical magnetic susceptibility and maximized at phase transitions. Importantly, a neutron carries spin
Optimized Uncertainty Quantification Algorithm Within a Dynamic Event Tree Framework
J. W. Nielsen; Akira Tokuhiro; Robert Hiromoto
2014-06-01
Methods for developing Phenomenological Identification and Ranking Tables (PIRT) for nuclear power plants have been a useful tool in providing insight into modelling aspects that are important to safety. These methods have involved expert knowledge with regards to reactor plant transients and thermal-hydraulic codes to identify are of highest importance. Quantified PIRT provides for rigorous method for quantifying the phenomena that can have the greatest impact. The transients that are evaluated and the timing of those events are typically developed in collaboration with the Probabilistic Risk Analysis. Though quite effective in evaluating risk, traditional PRA methods lack the capability to evaluate complex dynamic systems where end states may vary as a function of transition time from physical state to physical state . Dynamic PRA (DPRA) methods provide a more rigorous analysis of complex dynamic systems. A limitation of DPRA is its potential for state or combinatorial explosion that grows as a function of the number of components; as well as, the sampling of transition times from state-to-state of the entire system. This paper presents a method for performing QPIRT within a dynamic event tree framework such that timing events which result in the highest probabilities of failure are captured and a QPIRT is performed simultaneously while performing a discrete dynamic event tree evaluation. The resulting simulation results in a formal QPIRT for each end state. The use of dynamic event trees results in state explosion as the number of possible component states increases. This paper utilizes a branch and bound algorithm to optimize the solution of the dynamic event trees. The paper summarizes the methods used to implement the branch-and-bound algorithm in solving the discrete dynamic event trees.
Alameda-Contra Costa Transit District (AC Transit) Fuel Cell Transit Buses:
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Preliminary Evaluation Results | Department of Energy Preliminary Evaluation Results Alameda-Contra Costa Transit District (AC Transit) Fuel Cell Transit Buses: Preliminary Evaluation Results This report provides an evaluation of three prototype fuel cell-powered transit buses operating at AC Transit in Oakland, California, and six baseline diesel buses similar in design to the fuel cell buses. 41041.pdf (1.37 MB) More Documents & Publications Connecticut Transit (CTTRANSIT) Fuel Cell
Loth, E.; Tryggvason, G.; Tsuji, Y.; Elghobashi, S. E.; Crowe, Clayton T.; Berlemont, A.; Reeks, M.; Simonin, O.; Frank, Th; Onishi, Yasuo; Van Wachem, B.
2005-09-01
Slurry flows occur in many circumstances, including chemical manufacturing processes, pipeline transfer of coal, sand, and minerals; mud flows; and disposal of dredged materials. In this section we discuss slurry flow applications related to radioactive waste management. The Hanford tank waste solids and interstitial liquids will be mixed to form a slurry so it can be pumped out for retrieval and treatment. The waste is very complex chemically and physically. The ARIEL code is used to model the chemical interactions and fluid dynamics of the waste.
Hartnett, Chris A.; Mahady, Kyle; Fowlkes, Jason Davidson; Afkhami, Shahriar; Rack, P. D.; Kondic, L.
2015-11-23
We carry out experimental and numerical studies to investigate the collapse and breakup of finite size, nano- and microscale, liquid metal filaments supported on a substrate. We find the critical dimensions below which filaments do not break up but rather collapse to a single droplet. The transition from collapse to breakup can be described as a competition between two fluid dynamic phenomena: the capillary driven end retraction and the Rayleigh–Plateau type instability mechanism that drives the breakup. We focus on the unique spatial and temporal transition region between these two phenomena using patterned metallic thin film strips and pulsed-laser-induced dewetting. The experimental results are compared to an analytical model proposed by Driessen et al. and modified to include substrate interactions. Additionally, we report the results of numerical simulations based on a volume-of-fluid method to provide additional insight and highlight the importance of liquid metal resolidification, which reduces inertial effects.
Herczfeld, P R; Fischl, R
1980-01-01
The program objectives were to (1) assess the feasibility of using the TRNSYS computer code for solar heating and cooling control studies and modify it wherever possible, and (2) develop a new dynamic model of the solar collector which reflects the performance of the collector under transient conditions. Also, the sensitivity of the performance of this model to the various system parameters such as collector time constants, flow rates, turn-on and turn-off temperature set points, solar insolation, etc., was studied. Results are presented and discussed. (WHK)
Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Report and Appendices | Department of Energy Second Evaluation Report and Appendices Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Second Evaluation Report and Appendices This report describes operations at Connecticut Transit (CTTRANSIT) in Hartford for one prototype fuel cell bus and three new diesel buses operating from the same location. 45670-2.pdf (1.25 MB) More Documents & Publications Connecticut Transit (CTTRANSIT) Fuel Cell Transit Bus: Third
Extensions to Dynamic System Simulation of Fissile Solution Systems
Klein, Steven Karl; Bernardin, John David; Kimpland, Robert Herbert; Spernjak, Dusan
2015-08-24
Previous reports have documented the results of applying dynamic system simulation (DSS) techniques to model a variety of fissile solution systems. The SUPO (Super Power) aqueous homogeneous reactor (AHR) was chosen as the benchmark for comparison of model results to experimental data for steadystate operation.1 Subsequently, DSS was applied to additional AHR to verify results obtained for SUPO and extend modeling to prompt critical excursions, ramp reactivity insertions of various magnitudes and rate, and boiling operations in SILENE and KEWB (Kinetic Experiment Water Boiler).2 Additional models for pressurized cores (HRE: Homogeneous Reactor Experiment), annular core geometries, and accelerator-driven subcritical systems (ADAHR) were developed and results reported.3 The focus of each of these models is core dynamics; neutron kinetics, thermal hydraulics, radiolytic gas generation and transport are coupled to examine the time-based evolution of these systems from start-up through transition to steady-state. A common characteristic of these models is the assumption that (a) core cooling system inlet temperature and flow and (b) plenum gas inlet pressure and flow are held constant; no external (to core) component operations that may result in dynamic change to these parameters are considered. This report discusses extension of models to include explicit reference to cooling structures and radiolytic gas handling. The accelerator-driven subcritical generic system model described in References 3 and 4 is used as a basis for this extension.
Smyth, Padhraic
2013-07-22
This is the final report for a DOE-funded research project describing the outcome of research on non-homogeneous hidden Markov models (NHMMs) and coupled ocean-atmosphere (O-A) intermediate-complexity models (ICMs) to identify the potentially predictable modes of climate variability, and to investigate their impacts on the regional-scale. The main results consist of extensive development of the hidden Markov models for rainfall simulation and downscaling specifically within the non-stationary climate change context together with the development of parallelized software; application of NHMMs to downscaling of rainfall projections over India; identification and analysis of decadal climate signals in data and models; and, studies of climate variability in terms of the dynamics of atmospheric flow regimes.
SIX HIGH-PRECISION TRANSITS OF OGLE-TR-113b
Adams, E. R.; Elliot, J. L.; Seager, S.; Lopez-Morales, M.; Osip, D. J.
2010-10-01
We present six new transits of the hot Jupiter OGLE-TR-113b observed with MagIC on the Magellan Telescopes between 2007 January and 2009 May. We update the system parameters and revise the planetary radius to R{sub p} = 1.084 {+-} 0.029R{sub J} , where the error is dominated by stellar radius uncertainties. The new transit midtimes reveal no transit timing variations from a constant ephemeris of greater than 13 {+-} 28 s over two years, placing an upper limit of 1-2 M{sub +} on the mass of any perturber in a 1:2 or 2:1 mean-motion resonance with OGLE-TR-113b. Combining the new transit epochs with five epochs published between 2002 and 2006, we find hints that the orbital period of the planet may not be constant, with the best fit indicating a decrease of P-dot =-60{+-}15 ms yr{sup -1}. If real, this change in period could result from either a long-period (more than eight years) timing variation due to a massive external perturber or more intriguingly from the orbital decay of the planet. The detection of a changing period is still tentative and requires additional observations, but if confirmed it would enable direct tests of tidal stability and dynamical models of close-in planets.
Dynamical principles in neuroscience
Rabinovich, Mikhail I.; Varona, Pablo; Selverston, Allen I.; Abarbanel, Henry D. I.
2006-10-15
Dynamical modeling of neural systems and brain functions has a history of success over the last half century. This includes, for example, the explanation and prediction of some features of neural rhythmic behaviors. Many interesting dynamical models of learning and memory based on physiological experiments have been suggested over the last two decades. Dynamical models even of consciousness now exist. Usually these models and results are based on traditional approaches and paradigms of nonlinear dynamics including dynamical chaos. Neural systems are, however, an unusual subject for nonlinear dynamics for several reasons: (i) Even the simplest neural network, with only a few neurons and synaptic connections, has an enormous number of variables and control parameters. These make neural systems adaptive and flexible, and are critical to their biological function. (ii) In contrast to traditional physical systems described by well-known basic principles, first principles governing the dynamics of neural systems are unknown. (iii) Many different neural systems exhibit similar dynamics despite having different architectures and different levels of complexity. (iv) The network architecture and connection strengths are usually not known in detail and therefore the dynamical analysis must, in some sense, be probabilistic. (v) Since nervous systems are able to organize behavior based on sensory inputs, the dynamical modeling of these systems has to explain the transformation of temporal information into combinatorial or combinatorial-temporal codes, and vice versa, for memory and recognition. In this review these problems are discussed in the context of addressing the stimulating questions: What can neuroscience learn from nonlinear dynamics, and what can nonlinear dynamics learn from neuroscience?.
Late-time cosmological phase transitions
Schramm, D.N. Fermi National Accelerator Lab., Batavia, IL )
1990-11-01
It is shown that the potential galaxy formation and large-scale structure problems of objects existing at high redshifts (Z {approx gt} 5), structures existing on scales of 100M pc as well as velocity flows on such scales, and minimal microwave anisotropies ({Delta}T/T) {approx lt} 10{sup {minus}5} can be solved if the seeds needed to generate structure form in a vacuum phase transition after decoupling. It is argued that the basic physics of such a phase transition is no more exotic than that utilized in the more traditional GUT scale phase transitions, and that, just as in the GUT case, significant random gaussian fluctuations and/or topological defects can form. Scale lengths of {approximately}100M pc for large-scale structure as well as {approximately}1 M pc for galaxy formation occur naturally. Possible support for new physics that might be associated with such a late-time transition comes from the preliminary results of the SAGE solar neutrino experiment, implying neutrino flavor mixing with values similar to those required for a late-time transition. It is also noted that a see-saw model for the neutrino masses might also imply a tau neutrino mass that is an ideal hot dark matter candidate. However, in general either hot or cold dark matter can be consistent with a late-time transition. 47 refs., 2 figs.
Spin-current probe for phase transition in an insulator
Qiu, Zhiyong; Li, Jia; Hou, Dazhi; Arenholz, Elke; N’Diaye, Alpha T.; Tan, Ali; Uchida, Ken-ichi; Sato, Koji; Okamoto, Satoshi; Tserkovnyak, Yaroslav; et al
2016-08-30
Spin fluctuation and transition have always been one of the central topics of magnetism and condensed matter science. Experimentally, the spin fluctuation is found transcribed onto scattering intensity in the neutron-scattering process, which is represented by dynamical magnetic susceptibility and maximized at phase transitions. Importantly, a neutron carries spin without electric charge, and therefore it can bring spin into a sample without being disturbed by electric energy. However, large facilities such as a nuclear reactor are necessary. Here we present that spin pumping, frequently used in nanoscale spintronic devices, provides a desktop microprobe for spin transition; spin current is amore » flux of spin without an electric charge and its transport reflects spin excitation. Additionally, we demonstrate detection of antiferromagnetic transition in ultra-thin CoO films via frequency-dependent spin-current transmission measurements, which provides a versatile probe for phase transition in an electric manner in minute devices.« less
An Alternate Mechanism for E0 Transitions in Transitional and Deformed Nuclei
Casten, R.F.; Brentano, P. von; Werner, V.; Scholl, C.; Jolie, J.; McCutchan, E.A.; Kruecken, R.
2004-09-13
It is shown that the simple IBA-1, which acts in a single space, robustly predicts a sharp rise in {rho}{sup 2}(E0; 0{sub 2}{sup +} {yields} 0{sub 1}{sup +}) values in spherical-deformed transition regions, in agreement with the data. These predictions are effectively parameter-free and provide an alternative to the usual coexistence model for these transitions.
Roberto, Baccoli; Ubaldo, Carlini; Stefano, Mariotti; Roberto, Innamorati; Elisa, Solinas; Paolo, Mura
2010-06-15
This paper deals with the development of methods for non steady state test of solar thermal collectors. Our goal is to infer performances in steady-state conditions in terms of the efficiency curve when measures in transient conditions are the only ones available. We take into consideration the method of identification of a system in dynamic conditions by applying a Graybox Identification Model and a Dynamic Adaptative Linear Neural Network (ALNN) model. The study targets the solar collector with evacuated pipes, such as Dewar pipes. The mathematical description that supervises the functioning of the solar collector in transient conditions is developed using the equation of the energy balance, with the aim of determining the order and architecture of the two models. The input and output vectors of the two models are constructed, considering the measures of 4 days of solar radiation, flow mass, environment and heat-transfer fluid temperature in the inlet and outlet from the thermal solar collector. The efficiency curves derived from the two models are detected in correspondence to the test and validation points. The two synthetic simulated efficiency curves are compared with the actual efficiency curve certified by the Swiss Institute Solartechnik Puffung Forschung which tested the solar collector performance in steady-state conditions according to the UNI-EN 12975 standard. An acquisition set of measurements of only 4 days in the transient condition was enough to trace through a Graybox State Space Model the efficiency curve of the tested solar thermal collector, with a relative error of synthetic values with respect to efficiency certified by SPF, lower than 0.5%, while with the ALNN model the error is lower than 2.2% with respect to certified one. (author)
Variational transition state theory
Truhlar, D.G.
1993-12-01
This research program involves the development of variational transition state theory (VTST) and semiclassical tunneling methods for the calculation of gas-phase reaction rates and selected applications. The applications are selected for their fundamental interest and/or their relevance to combustion.