Final Technical Report "Multiscale Simulation Algorithms for Biochemical Systems"
Petzold, Linda R.
2012-10-25
Biochemical systems are inherently multiscale and stochastic. In microscopic systems formed by living cells, the small numbers of reactant molecules can result in dynamical behavior that is discrete and stochastic rather than continuous and deterministic. An analysis tool that respects these dynamical characteristics is the stochastic simulation algorithm (SSA, Gillespie, 1976), a numerical simulation procedure that is essentially exact for chemical systems that are spatially homogeneous or well stirred. Despite recent improvements, as a procedure that simulates every reaction event, the SSA is necessarily inefficient for most realistic problems. There are two main reasons for this, both arising from the multiscale nature of the underlying problem: (1) stiffness, i.e. the presence of multiple timescales, the fastest of which are stable; and (2) the need to include in the simulation both species that are present in relatively small quantities and should be modeled by a discrete stochastic process, and species that are present in larger quantities and are more efficiently modeled by a deterministic differential equation (or at some scale in between). This project has focused on the development of fast and adaptive algorithms, and the fun- damental theory upon which they must be based, for the multiscale simulation of biochemical systems. Areas addressed by this project include: (1) Theoretical and practical foundations for ac- celerated discrete stochastic simulation (tau-leaping); (2) Dealing with stiffness (fast reactions) in an efficient and well-justified manner in discrete stochastic simulation; (3) Development of adaptive multiscale algorithms for spatially homogeneous discrete stochastic simulation; (4) Development of high-performance SSA algorithms.
Open quantum systems and random matrix theory
Mulhall, Declan
2014-10-15
A simple model for open quantum systems is analyzed with RMT. The system is coupled to the continuum in a minimal way. In this paper we see the effect of opening the system on the level statistics, in particular the level spacing, width distribution and Δ{sub 3}(L) statistic are examined as a function of the strength of this coupling. The usual super-radiant state is observed, and it is seen that as it is formed, the level spacing and Δ{sub 3}(L) statistic exhibit the signatures of missed levels.
Generalized Einstein-Aether theories and the Solar System
Bonvin, Camille; Durrer, Ruth; Ferreira, Pedro G.; Zlosnik, Tom G.; Starkman, Glenn
2008-01-15
It has been shown that generalized Einstein-Aether theories may lead to significant modifications to the nonrelativistic limit of the Einstein equations. In this paper we study the effect of a general class of such theories on the Solar System. We consider corrections to the gravitational potential in negative and positive powers of distance from the source. Using measurements of the perihelion shift of Mercury and time delay of radar signals to Cassini, we place constraints on these corrections. We find that a subclass of generalized Einstein-Aether theories is compatible with these constraints.
Biochemical Processes | Bioenergy | NREL
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Biochemical Processes NREL is developing biochemical conversion processes to generate sugars and sugars-derived intermediates for upgrading to biofuels and bioproducts. We develop ...
2006-06-01
The objective of this project is to perform analysis for the Biochemical Platform to support the on-going research in biochemical conversion of biomass that will be part of an integrated biorefinery.
Disformal theories of gravity: from the solar system to cosmology
Sakstein, Jeremy
2014-12-01
This paper is concerned with theories of gravity that contain a scalar coupled both conformally and disformally to matter through the metric. By systematically deriving the non-relativistic limit, it is shown that no new non-linear screening mechanisms are present beyond the Vainshtein mechanism and chameleon-like screening. If one includes the cosmological expansion of the universe, disformal effects that are usually taken to be absent can be present in the solar system. When the conformal factor is absent, fifth-forces can be screened on all scales when the cosmological field is slowly-rolling. We investigate the cosmology of these models and use local tests of gravity to place new constraints on the disformal coupling and find M?>O(eV), which is not competitive with laboratory tests. Finally, we discuss the future prospects for testing these theories and the implications for other theories of modified gravity. In particular, the Vainshtein radius of solar system objects can be altered from the static prediction when cosmological time-derivatives are non-negligible.
Quantum tomography meets dynamical systems and bifurcations theory
Goyeneche, D.; Torre, A. C. de la
2014-06-01
A powerful tool for studying geometrical problems in Hilbert spaces is developed. We demonstrate the convergence and robustness of our method in every dimension by considering dynamical systems theory. This method provides numerical solutions to hard problems involving many coupled nonlinear equations in low and high dimensions (e.g., quantum tomography problem, existence and classification of Pauli partners, mutually unbiased bases, complex Hadamard matrices, equiangular tight frames, etc.). Additionally, this tool can be used to find analytical solutions and also to implicitly prove the existence of solutions. Here, we develop the theory for the quantum pure state tomography problem in finite dimensions but this approach is straightforwardly extended to the rest of the problems. We prove that solutions are always attractive fixed points of a nonlinear operator explicitly given. As an application, we show that the statistics collected from three random orthonormal bases is enough to reconstruct pure states from experimental (noisy) data in every dimension d ? 32.
BEST: Biochemical Engineering Simulation Technology
Not Available
1996-01-01
The idea of developing a process simulator that can describe biochemical engineering (a relatively new technology area) was formulated at the National Renewable Energy Laboratory (NREL) during the late 1980s. The initial plan was to build a consortium of industrial and U.S. Department of Energy (DOE) partners to enhance a commercial simulator with biochemical unit operations. DOE supported this effort; however, before the consortium was established, the process simulator industry changed considerably. Work on the first phase of implementing various fermentation reactors into the chemical process simulator, ASPEN/SP-BEST, is complete. This report will focus on those developments. Simulation Sciences, Inc. (SimSci) no longer supports ASPEN/SP, and Aspen Technology, Inc. (AspenTech) has developed an add-on to its ASPEN PLUS (also called BioProcess Simulator [BPS]). This report will also explain the similarities and differences between BEST and BPS. ASPEN, developed by the Massachusetts Institute of Technology for DOE in the late 1970s, is still the state-of-the-art chemical process simulator. It was selected as the only simulator with the potential to be easily expanded into the biochemical area. ASPEN/SP, commercially sold by SimSci, was selected for the BEST work. SimSci completed work on batch, fed-batch, and continuous fermentation reactors in 1993, just as it announced it would no longer commercially support the complete ASPEN/SP product. BEST was left without a basic support program. Luckily, during this same time frame, AspenTech was developing a biochemical simulator with its version of ASPEN (ASPEN PLUS), which incorporates most BEST concepts. The future of BEST will involve developing physical property data and models appropriate to biochemical systems that are necessary for good biochemical process design.
Biochemical transformation of coals
Lin, M.S.; Premuzic, E.T.
1999-03-23
A method of biochemically transforming macromolecular compounds found in solid carbonaceous materials, such as coal is provided. The preparation of new microorganisms, metabolically weaned through challenge growth processes to biochemically transform solid carbonaceous materials at extreme temperatures, pressures, pH, salt and toxic metal concentrations is also disclosed. 7 figs.
Biochemical transformation of coals
Lin, Mow S. (Rocky Point, NY); Premuzic, Eugene T. (East Moriches, NY)
1999-03-23
A method of biochemically transforming macromolecular compounds found in solid carbonaceous materials, such as coal is provided. The preparation of new microorganisms, metabolically weaned through challenge growth processes to biochemically transform solid carbonaceous materials at extreme temperatures, pressures, pH, salt and toxic metal concentrations is also disclosed.
A stochastic perturbation theory for non-autonomous systems
Moon, W.; Wettlaufer, J. S.
2013-12-15
We develop a perturbation theory for a class of first order nonlinear non-autonomous stochastic ordinary differential equations that arise in climate physics. The perturbative procedure produces moments in terms of integral delay equations, whose order by order decay is characterized in a Floquet-like sense. Both additive and multiplicative sources of noise are discussed and the question of how the nature of the noise influences the results is addressed theoretically and numerically. By invoking the Martingale property, we rationalize the transformation of the underlying Stratonovich form of the model to an Ito form, independent of whether the noise is additive or multiplicative. The generality of the analysis is demonstrated by developing it both for a Brownian particle moving in a periodically forced quartic potential, which acts as a simple model of stochastic resonance, as well as for our more complex climate physics model. The validity of the approach is shown by comparison with numerical solutions. The particular climate dynamics problem upon which we focus involves a low-order model for the evolution of Arctic sea ice under the influence of increasing greenhouse gas forcing ?F{sub 0}. The deterministic model, developed by Eisenman and Wettlaufer [Nonlinear threshold behavior during the loss of Arctic sea ice, Proc. Natl. Acad. Sci. U.S.A. 106(1), 2832 (2009)] exhibits several transitions as ?F{sub 0} increases and the stochastic analysis is used to understand the manner in which noise influences these transitions and the stability of the system.
Premuzic, E.T.; Lin, M.S.
1999-01-12
A process for biochemical conversion of heavy crude oils is provided. The process includes contacting heavy crude oils with adapted biocatalysts. The resulting upgraded oil shows, a relative increase in saturated hydrocarbons, emulsions and oxygenates and a decrease in compounds containing organic sulfur, organic nitrogen and trace metals. Adapted microorganisms which have been modified under challenged growth processes are also disclosed. 121 figs.
Premuzic, Eugene T. (East Moriches, NY); Lin, Mow S. (Rocky Point, NY)
1999-01-12
A process for biochemical conversion of heavy crude oils is provided. The process includes contacting heavy crude oils with adapted biocatalysts. The resulting upgraded oil shows, a relative increase in saturated hydrocarbons, emulsions and oxygenates and a decrease in compounds containing in organic sulfur, organic nitrogen and trace metals. Adapted microorganisms which have been modified under challenged growth processes are also disclosed.
Biochemical Conversion | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Conversion Biochemical Conversion This area focuses on the research, development and demonstration of biological processes that convert biomass to biofuels, chemicals, and power. Biochemical processes also complement thermochemical conversion by providing residual materials for further processing. Biochemical conversion will advance in the future by enhancing fuel yields in integrated biorefineries which combine conversion types with heat and power efficiencies to produce fuel and products.
Multiphase flow modeling based on the hyperbolic thermodynamically compatible systems theory
Romenski, E.
2015-03-10
An application of the theory of thermodynamically compatible hyperbolic systems to design a multiphase compressible flow models is discussed. With the use of such approach the governing equations are derived from the first principles, formulated in a divergent form and can be transformed to a symmetric hyperbolic system in the sense of Friedrichs. A usage of the proposed approach is described for the development of multiphase compressible fluid models, including two-phase flow models.
Weakly interacting two-dimensional system of dipoles: Limitations of the mean-field theory
Astrakharchik, G. E.; Boronat, J.; Casulleras, J.; Kurbakov, I. L.; Lozovik, Yu. E.
2007-06-15
We consider a homogeneous two-dimensional Bose gas with repulsive dipole-dipole interactions. The ground-state equation of state, calculated using the diffusion Monte Carlo method, shows quantitative differences from the predictions of the commonly used Gross-Pitaevskii mean-field theory. The static structure factor, pair distribution function, and condensate fraction are calculated in a wide range of the gas parameter. Differences from mean-field theory are reflected in the frequency of the lowest ''breathing'' mode for harmonically trapped systems.
Strong field effects on binary systems in Einstein-aether theory
Foster, Brendan Z.
2007-10-15
'Einstein-aether' theory is a generally covariant theory of gravity containing a dynamical preferred frame. This article continues an examination of effects on the motion of binary pulsar systems in this theory, by incorporating effects due to strong fields in the vicinity of neutron star pulsars. These effects are included through an effective approach, by treating the compact bodies as point particles with nonstandard, velocity dependent interactions parametrized by dimensionless sensitivities. Effective post-Newtonian equations of motion for the bodies and the radiation damping rate are determined. More work is needed to calculate values of the sensitivities for a given fluid source; therefore, precise constraints on the theory's coupling constants cannot yet be stated. It is shown, however, that strong field effects will be negligible given current observational uncertainties if the dimensionless couplings are less than roughly 0.1 and two conditions that match the PPN parameters to those of pure general relativity are imposed. In this case, weak field results suffice. There then exists a one-parameter family of Einstein-aether theories with 'small-enough' couplings that passes all current observational tests. No conclusion can be reached for larger couplings until the sensitivities for a given source can be calculated.
Biochemical Conversion: Using Hydrolysis, Fermentation, and Catalysis...
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Biochemical Conversion: Using Hydrolysis, Fermentation, and Catalysis to Make Fuels and Chemicals Biochemical Conversion: Using Hydrolysis, Fermentation, and Catalysis to Make ...
Biomass Program 2007 Accomplishments - Biochemical Conversion Platform
none,
2009-10-27
This document details accomplishments of the Biomass Program Biochemical Conversion Platform accomplishments in 2007.
Biochemical Conversion Pilot Plant (Fact Sheet)
Not Available
2012-06-01
This fact sheet provides information about Biochemical Conversion Pilot Plant capabilities and resources at NREL.
National Bioenergy Center Biochemical Platform Integration Project
Not Available
2008-07-01
April through June 2008 update on activities of the National Bioenergy Center's Biochemical Platform Integration Project.
Multiple capillary biochemical analyzer
Dovichi, Norman J.; Zhang, Jian Z.
1995-01-01
A multiple capillary analyzer allows detection of light from multiple capillaries with a reduced number of interfaces through which light must pass in detecting light emitted from a sample being analyzed, using a modified sheath flow cuvette. A linear or rectangular array of capillaries is introduced into a rectangular flow chamber. Sheath fluid draws individual sample streams through the cuvette. The capillaries are closely and evenly spaced and held by a transparent retainer in a fixed position in relation to an optical detection system. Collimated sample excitation radiation is applied simultaneously across the ends of the capillaries in the retainer. Light emitted from the excited sample is detected by the optical detection system. The retainer is provided by a transparent chamber having inward slanting end walls. The capillaries are wedged into the chamber. One sideways dimension of the chamber is equal to the diameter of the capillaries and one end to end dimension varies from, at the top of the chamber, slightly greater than the sum of the diameters of the capillaries to, at the bottom of the chamber, slightly smaller than the sum of the diameters of the capillaries. The optical system utilizes optic fibres to deliver light to individual photodetectors, one for each capillary tube. A filter or wavelength division demultiplexer may be used for isolating fluorescence at particular bands.
Multiple capillary biochemical analyzer
Dovichi, N.J.; Zhang, J.Z.
1995-08-08
A multiple capillary analyzer allows detection of light from multiple capillaries with a reduced number of interfaces through which light must pass in detecting light emitted from a sample being analyzed, using a modified sheath flow cuvette. A linear or rectangular array of capillaries is introduced into a rectangular flow chamber. Sheath fluid draws individual sample streams through the cuvette. The capillaries are closely and evenly spaced and held by a transparent retainer in a fixed position in relation to an optical detection system. Collimated sample excitation radiation is applied simultaneously across the ends of the capillaries in the retainer. Light emitted from the excited sample is detected by the optical detection system. The retainer is provided by a transparent chamber having inward slanting end walls. The capillaries are wedged into the chamber. One sideways dimension of the chamber is equal to the diameter of the capillaries and one end to end dimension varies from, at the top of the chamber, slightly greater than the sum of the diameters of the capillaries to, at the bottom of the chamber, slightly smaller than the sum of the diameters of the capillaries. The optical system utilizes optic fibers to deliver light to individual photodetectors, one for each capillary tube. A filter or wavelength division demultiplexer may be used for isolating fluorescence at particular bands. 21 figs.
Towards A Theory of Autonomous Reconstitution of Compromised Cyber-Systems
Ramuhalli, Pradeep; Halappanavar, Mahantesh; Coble, Jamie B.; Dixit, Mukul
2013-11-12
either directly on hardware, or using virtual machines. A significant challenge within this context is the ability to verify that the reconstitution is performed in a manner that renders the cyber-system resilient to ongoing and future attacks or faults. Fundamentally, the need is to determine optimal configuration of the cyber system when a fault is determined to be present. While existing theories for fault tolerance (for example, Byzantine fault tolerance) can guarantee resilience under certain conditions, in practice, these theories can break down in the face of an intelligent adversary. Further, it is difficult, in a dynamically evolving environment, to determine whether the necessary conditions for resilience have been met, resulting in difficulties in achieving resilient operation. In addition, existing theories do not sufficiently take into account the cost for attack and defense (the adversary is generally assumed to have infinite resources and time), hierarchy of importance (all network resources are assumed to be equally important), and the dynamic nature of some attacks (i.e., as the attack evolves, can resilience be maintained?). Alternative approaches to resilience based on a centralized command and control structure suffer from a single-point-failure. This paper presents preliminary research towards concepts for effective autonomous reconstitution of compromised cyber systems. We describe a mathematical framework as a first step towards a theoretical basis for autonomous reconstitution in dynamic cyber-system environments. We then propose formulating autonomous reconstitution as an optimization problem and describe some of the challenges associated with this formulation. This is followed by a brief discussion on potential solutions to these challenges.
NREL: Biomass Research - Biochemical Conversion Projects
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NREL's projects in biochemical conversion involve three ... yeast and bacteria) Processing the fermentation product ... Bioprocess Integration Researchers are refining a ...
Biochemical Conversion - Biorefinery Integration | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Research & Development » Conversion Technologies » Biochemical Conversion » Biochemical Conversion - Biorefinery Integration Biochemical Conversion - Biorefinery Integration One of the essential elements in the economical and efficient production of cellulosic biofuels is the development of biorefineries. Similar in concept to traditional petroleum refineries, biorefineries convert various types of biomass feedstock into marketable chemicals, fuels, and products. By taking advantage of
Fattebert, J; Law, R J; Bennion, B; Lau, E Y; Schwegler, E; Lightstone, F C
2009-04-24
We evaluate the accuracy of density functional theory quantum calculations of biomolecular subsystems using a simple electrostatic embedding scheme. Our scheme is based on dividing the system of interest into a primary and secondary subsystem. A finite difference discretization of the Kohn-Sham equations is used for the primary subsystem, while its electrostatic environment is modeled with a simple one-electron potential. Force-field atomic partial charges are used to generate smeared Gaussian charge densities and to model the secondary subsystem. We illustrate the utility of this approach with calculations of truncated dipeptide chains. We analyze quantitatively the accuracy of this approach by calculating atomic forces and comparing results with fullQMcalculations. The impact of the choice made in terminating dangling bonds at the frontier of the QM region is also investigated.
Theory and application of a three-dimensional code SHAPS to complex piping systems. [LMFBR
Wang, C.Y.
1983-01-01
This paper describes the theory and application of a three-dimensional computer code SHAPS to the complex piping systems. The code utilizes a two-dimensional implicit Eulerian method for the hydrodynamic analysis together with a three-dimensional elastic-plastic finite-element program for the structural calculation. A three-dimensional pipe element with eight degrees of freedom is employed to account for the hoop, flexural, axial, and the torsional mode of the piping system. In the SHAPS analysis the hydrodynamic equations are modified to include the global piping motion. Coupling between fluid and structure is achieved by enforcing the free-slip boundary conditions. Also, the response of the piping network generated by the seismic excitation can be included. A thermal transient capability is also provided in SHAPS. To illustrate the methodology, many sample problems dealing with the hydrodynamic, structural, and thermal analyses of reactor-piping systems are given. Validation of the SHAPS code with experimental data is also presented.
Clausen, Alison; Vu, Hoang Hoa; Pedrono, Miguel
2011-03-15
Vietnam has one of the fastest growing economies in the world and has achieved significant socio-economic development in recent years. However this growth is placing increased pressure on an already depleted natural environment. Environmental impact assessment (EIA) is recognised by the Government and international organizations as an important tool in the management of the impacts of future development on the country's natural resource base. The Government's commitment to EIA has been demonstrated through the development and adoption of the Law on Environment Protection (Revised) in 2005 which sets out the requirements for EIA and which represents a major step in the development of a robust legislative framework for EIA in Vietnam. The Law on Environment Protection (Revised) 2005 has now been operational for several years and we have undertaken an evaluation of the resulting EIA system in Vietnam. We argue that while significant improvements have been achieved in the EIA policy framework, an important gap remains between EIA theory and practice. We contend that the basis of the current EIA legislation is strong and that future developments of the EIA system in Vietnam should focus on improving capacity of EIA practitioners rather than further substantial legislative change. Such improvements would allow the Vietnamese EIA system to emerge as an effective and efficient tool for environmental management in Vietnam and as a model EIA framework for other developing countries.
Financing Advanced Biofuels, Biochemicals And Biopower In Integrated...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Financing Advanced Biofuels, Biochemicals And Biopower In Integrated Biorefineries Financing Advanced Biofuels, Biochemicals And Biopower In Integrated Biorefineries Afternoon ...
More many-body perturbation theory for an electron-ion system
Baker, G.A. Jr.; Johnson, J.D.
1997-10-01
From previous finite-temperature, quantum, many-body perturbation theory results for the grand partition function of an electron-ion fluid through order {epsilon}{sup 4}, we compute the electron and ion fugacities in terms of the volume per ion and the temperature to that same order in perturbation theory. From these results we also give the pressure, again to the same order in perturbation theory about the values for the non-interacting fluid.
A decision support system prototype including human factors based on the TOGA meta-theory approach
Cappelli, M.; Memmi, F.; Gadomski, A. M.; Sepielli, M.
2012-07-01
The human contribution to the risk of operation of complex technological systems is often not negligible and sometimes tends to become significant, as shown by many reports on incidents and accidents occurred in the past inside Nuclear Power Plants (NPPs). An error of a human operator of a NPP can derive by both omission and commission. For instance, complex commission errors can also lead to significant catastrophic technological accidents, as for the case of the Three Mile Island accident. Typically, the problem is analyzed by focusing on the single event chain that has provoked the incident or accident. What is needed is a general framework able to include as many parameters as possible, i.e. both technological and human factors. Such a general model could allow to envisage an omission or commission error before it can happen or, alternatively, suggest preferred actions to do in order to take countermeasures to neutralize the effect of the error before it becomes critical. In this paper, a preliminary Decision Support System (DSS) based on the so-called (-) TOGA meta-theory approach is presented. The application of such a theory to the management of nuclear power plants has been presented in the previous ICAPP 2011. Here, a human factor simulator prototype is proposed in order to include the effect of human errors in the decision path. The DSS has been developed using a TRIGA research reactor as reference plant, and implemented using the LabVIEW programming environment and the Finite State Machine (FSM) model The proposed DSS shows how to apply the Universal Reasoning Paradigm (URP) and the Universal Management Paradigm (UMP) to a real plant context. The DSS receives inputs from instrumentation data and gives as output a suggested decision. It is obtained as the result of an internal elaborating process based on a performance function. The latter, describes the degree of satisfaction and efficiency, which are dependent on the level of responsibility related to
Biochemical Conversion Related Links | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Conversion 2009 Peer Review Biochemical Production of Ethanol from Corn Stover: 2007 State of Technology Model For more publications, see the Bioenergy Publication Library
NREL: Biomass Research - Biochemical Conversion Capabilities
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
NREL researchers are working to improve the efficiency and economics of the biochemical ... that can coferment all the sugars in biomass to improve ethanol production economics. ...
Contingency selection theory for steady-state security assessment of power systems
Halpin, T.F.
1982-01-01
This thesis presents the theory and method for systematically finding the performance index (PI) which is used in Automatic Contingency Selection (ACS) algorithms. The purpose of the ACS algorithm is to determine whether a contingency has an impact on the security of the power system (such as out-of-limit conditions in the post-contigency operation) or not, in a computationally efficient manner. Since this is a binary decision problem, then the choice of the PI is equivalent ot the selection of a decision function which measures the impact of each contingency on the system performance in terms of giving out-of-limit conditions. This thesis shows how to select the PI together with a threshold value J/sub th/ so as to minimize the probability of misclassifying the contingency. The main contribution of this thesis is that it gives the theoretical foundation for designing more effective ACS algorithms. It shows that the selection of the PI is based on a statistical decision criteria such as the Bayes Risk Criterion, since one needs to examine the risk involved in misclassifying the contingency. This approach is used to find the PI for monitoring both the line flow, bus voltage and generator VAR limits. It is shown that when formulating the problem in the space of voltage magnitudes and phase angles then the problem of finding the PI which satisfies a specific contingency selection criteria can be stated as a set imbedding and volume maximization problem. These theoretical results are applied to the problem of tuning the weighting coefficients in the currently used PI's for analyzing either the real power flow or node voltage magnitude problems in order ot guarantee proper classification of the contingencies in terms of minimizing the probabilities of missing critial contingencies and false alarms.
Chiral effective field theory analysis of hadronic parity violation in few-nucleon systems
Viviani, Michele; Baroni, Alessandro; Girlanda, Luca; Kievsky, Alejandro; Marcucci, Laura E.; Schiavilla, Rocco
2014-06-01
Background: Weak interactions between quarks induce a parity-violating (PV) component in the nucleonnucleon potential, whose effects are currently being studied in a number of experiments involving few-nucleon systems. In the present work, we reconsider the derivation of this PV component within a chiral effective field theory (chiEFT) framework. Purpose: The objectives of the present work are twofold. The first is to perform a detailed analysis of the PV nucleon-nucleon potential up to next-to-next-to-leading (N2LO) order in the chiral expansion, in particular, by determining the number of independent low-energy constants (LECs) at N2LO. The second objective is to investigate PV effects in a number of few-nucleon observables, including the #2; p-p longitudinal asymmetry, the neutron spin rotation in #2;n-p and #2;n-d scattering, and the longitudinal asymmetry in the {sup 3}He(#2;{vector n},p){sup 3}H chargeexchange reaction. Methods: The chiEFT PV potential includes one-pion-exchange, two-pion-exchange, and contact terms as well as 1/M (M being the nucleon mass) nonstatic corrections. Dimensional regularization is used to renormalize pion loops. The wave functions for the A = 2-4 nuclei are obtained by using strong two- and three-body potentials also derived, for consistency, from chiEFT. In the case of the A = 3-4 systems, the wave functions are computed by expanding on a hyperspherical harmonics functions basis. Results: We find that the PV potential at N2LO depends on six LECs: the pion-nucleon PV coupling constant h^1_pi and five parameters multiplying contact interactions. An estimate for the range of values of the various LECs is provided by using available experimental data, and these values are used to obtain predictions for the other PV observables. Conclusions: The chiEFT approach provides a very satisfactory framework to analyze PV effects in few-nucleon systems.
Biochemical transformation of solid carbonaceous material
Lin, Mow S. (Rocky Point, NY); Premuzic, Eugene T. (East Moriches, NY)
2001-09-25
A method of biochemically transforming macromolecular compounds found in solid carbonaceous materials, such as coal is provided. The preparation of new microorganisms, metabolically weaned through challenge growth processes to biochemically transform solid carbonaceous materials at extreme temperatures, pressures, pH, salt and toxic metal concentrations is also disclosed.
Semiclassical multi-phonon theory for atom-surface scattering: Application to the Cu(111) system
Daon, Shauli; Pollak, Eli
2015-05-07
The semiclassical perturbation theory of Hubbard and Miller [J. Chem. Phys. 80, 5827 (1984)] is further developed to include the full multi-phonon transitions in atom-surface scattering. A practically applicable expression is developed for the angular scattering distribution by utilising a discretized bath of oscillators, instead of the continuum limit. At sufficiently low surface temperature good agreement is found between the present multi-phonon theory and the previous one-, and two-phonon theory derived in the continuum limit in our previous study [Daon, Pollak, and Miret-Arts, J. Chem. Phys. 137, 201103 (2012)]. The theory is applied to the measured angular distributions of Ne, Ar, and Kr scattered from a Cu(111) surface. We find that the present multi-phonon theory substantially improves the agreement between experiment and theory, especially at the higher surface temperatures. This provides evidence for the importance of multi-phonon transitions in determining the angular distribution as the surface temperature is increased.
Alert Confidence Fusion in Intrusion Detection Systems with Extended Dempster- Shafer Theory
Yu, Dong; Frincke, Deborah A.
2005-03-01
Extend Dempster-Shafer Theory of Evidence to include differential weightings of alerts drawn from multiple sources. The intent is to support automated (and manual) response to threat by producing more realistic confidence ratings for IDS alerts than is currently available.
Biochemical Mechanisms and Energy Strategies of Geobacter Sulfurreduce...
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Biochemical Mechanisms and Energy Strategies of Geobacter Sulfurreducens Citation Details In-Document Search Title: Biochemical Mechanisms and Energy Strategies of Geobacter ...
Biochemical Production of Ethanol from Corn Stover: 2007 State...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Biochemical Production of Ethanol from Corn Stover: 2007 State of Technology Model Biochemical Production of Ethanol from Corn Stover: 2007 State of Technology Model An update to ...
Demonstration and Deployment Workshop Day 2 - Biochem | Department...
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Demonstration and Deployment Workshop Day 2 - Biochem Day 2 Report - Breakout Group: Biochem danddworkshopbiochem2.pdf (289.41 KB) More Documents & Publications Demonstration ...
2011 Biomass Program Platform Peer Review: Biochemical Conversion...
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Biochemical Conversion 2011 Biomass Program Platform Peer Review: Biochemical Conversion This document summarizes the recommendations and evaluations provided by an independent ...
Biochemical Conversion Pilot Plant (Fact Sheet), NREL (National...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Biochemical Conversion Pilot Plant A pilot-scale conversion plant for researchers, industry partners, and stakeholders to test a variety of biochemical conversion processes and ...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Supervisory Control and Data Acquisition (SCADA) for Biochemical Process Integration 2/26/2015 Biochemical Platform Review Jim Collett Pacific Northwest National Laboratory This presentation does not contain any proprietary, confidential, or otherwise restricted information Goal Statement * The Challenge: Hydrocarbon biofuel production will require advanced supervisory control and data acquisition (SCADA) systems for bioconversion of highly variable biomass feedstocks with high levels of
Plasma equilibrium in 3D magnetic confinement systems and soliton theory
Skovoroda, A. A.
2009-08-15
Single-valued conformal flux (magnetic) coordinates can always be introduced on arbitrary toroidal magnetic surfaces. It is shown how such coordinates can be obtained by transforming Boozer magnetic coordinates on the surfaces. The metrics is substantially simplified and the coordinate grid is orthogonalized at the expense of a more complicated representation of the magnetic field in conformal flux coordinates. This in turn makes it possible to introduce complex angular flux coordinates on any toroidal magnetic surface and to develop efficient methods for a complex analysis of the geometry of equilibrium magnetic surfaces. The complex analysis reveals how the plasma equilibrium problem is related to soliton theory. Magnetic surfaces of constant mean curvature are considered to exemplify this relationship.
2013 Peer Review Presentations-Biochemical Conversion | Department of
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Energy Biochemical Conversion 2013 Peer Review Presentations-Biochemical Conversion The Bioenergy Technologies Office hosted its 2013 Project Peer Review on May 20-24, 2015, at the Hilton Mark Center in Alexandria, Virginia. The presentations from the biochemical conversion session are available to view and download below. For detailed session descriptions and presentation titles, view the 2013 Project Peer Review Program Booklet. biochem_baez_2316.pdf (1.57 MB) biochem_beckham_2231.pdf
Advanced digital PWR plant protection system based on optimal estimation theory
Tylee, J.L.
1981-04-01
An advanced plant protection system for the Loss-of-Fluid Test (LOFT) reactor plant is described and evaluated. The system, based on a Kalman filter estimator, is capable of providing on-line estimates of such critical variables as fuel and cladding temperature, departure from nucleate boiling ratio, and maximum linear heat generation rate. The Kalman filter equations are presented, as is a description of the LOFT plant dynamic model inherent in the filter. Simulation results demonstrate the performance of the advanced system.
Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung
2015-04-14
Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.
An effective theory for the four-body system (Journal Article...
Office of Scientific and Technical Information (OSTI)
The well-known linear correlation between the three-body binding energies and the four-body binding energies of these physical systems can be understood as a consequence of the ...
The theory of diversity and redundancy in information system security : LDRD final report.
Mayo, Jackson R.; Torgerson, Mark Dolan; Walker, Andrea Mae; Armstrong, Robert C.; Allan, Benjamin A.; Pierson, Lyndon George
2010-10-01
The goal of this research was to explore first principles associated with mixing of diverse implementations in a redundant fashion to increase the security and/or reliability of information systems. Inspired by basic results in computer science on the undecidable behavior of programs and by previous work on fault tolerance in hardware and software, we have investigated the problem and solution space for addressing potentially unknown and unknowable vulnerabilities via ensembles of implementations. We have obtained theoretical results on the degree of security and reliability benefits from particular diverse system designs, and mapped promising approaches for generating and measuring diversity. We have also empirically studied some vulnerabilities in common implementations of the Linux operating system and demonstrated the potential for diversity to mitigate these vulnerabilities. Our results provide foundational insights for further research on diversity and redundancy approaches for information systems.
Biochemical physics modeling of biological nano-motors
Santamara-Holek, I.; Lpez-Alamilla, N. J.
2014-01-14
We present a biochemical physics model accounting for the dynamics and energetics of both translational and rotational protein motors. A modified version of the hand-over-hand mechanism considering competitive inhibition by ADP is presented. Transition state-like theory is used to reconstruct the time dependent free-energy landscape of the cycle catalyst process that allows to predicting the number of steps or rotations that a single motor can perform. In addition, following the usual approach of chemical kinetics, we calculate the average translational velocity and also the stopping time of processes involving a collectivity of motors, such as exocytosis and endocytosis processes. Finally, we formulate a stochastic model reproducing very well single realizations of kinesin and rotary ATPases.
{gamma} parameter and Solar System constraint in chameleon-Brans-Dicke theory
Saaidi, Kh.; Mohammadi, A.; Sheikhahmadi, H.
2011-05-15
The post Newtonian parameter is considered in the chameleon-Brans-Dicke model. In the first step, the general form of this parameter and also effective gravitational constant is obtained. An arbitrary function for f({Phi}), which indicates the coupling between matter and scalar field, is introduced to investigate validity of solar system constraint. It is shown that the chameleon-Brans-Dicke model can satisfy the solar system constraint and gives us an {omega} parameter of order 10{sup 4}, which is in comparable to the constraint which has been indicated in [19].
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Dane, Markus; Gonis, Antonios
2016-07-05
Based on a computational procedure for determining the functional derivative with respect to the density of any antisymmetric N-particle wave function for a non-interacting system that leads to the density, we devise a test as to whether or not a wave function known to lead to a given density corresponds to a solution of a Schrödinger equation for some potential. We examine explicitly the case of non-interacting systems described by Slater determinants. Here, numerical examples for the cases of a one-dimensional square-well potential with infinite walls and the harmonic oscillator potential illustrate the formalism.
Field theory and weak Euler-Lagrange equation for classical particle-field systems
Qin, Hong; Burby, Joshua W; Davidson, Ronald C
2014-10-01
It is commonly believed that energy-momentum conservation is the result of space-time symmetry. However, for classical particle-field systems, e.g., Klimontovich-Maxwell and Klimontovich- Poisson systems, such a connection hasn't been formally established. The difficulty is due to the fact that particles and the electromagnetic fields reside on different manifolds. To establish the connection, the standard Euler-Lagrange equation needs to be generalized to a weak form. Using this technique, energy-momentum conservation laws that are difficult to find otherwise can be systematically derived.
2009 Biochemical Conversion Platform Review Report
Ferrell, John
2009-12-01
This document summarizes the recommendations and evaluations provided by an independent external panel of experts at the U.S. Department of Energy Biomass Program’s Biochemical Conversion platform review meeting, held on April 14-16, 2009, at the Sheraton Denver Downtown, Denver, Colorado.
Photodissociation in quantum chaotic systems: Random-matrix theory of cross-section fluctuations
Fyodorov, Y.V. [Fachbereich Physik, Universitaet-GH Essen, D-45117 Essen (Germany)] [Fachbereich Physik, Universitaet-GH Essen, D-45117 Essen (Germany); Alhassid, Y. [Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, Connecticut 06520 (United States)] [Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, Connecticut 06520 (United States)
1998-11-01
Using the random matrix description of open quantum chaotic systems we calculate in closed form the universal autocorrelation function and the probability distribution of the total photodissociation cross section in the regime of quantum chaos. {copyright} {ital 1998} {ital The American Physical Society}
Greenwald, Jared; Satheeshkumar, V.H.; Wang, Anzhong E-mail: VHSatheeshkumar@baylor.edu
2010-12-01
We study spherically symmetric static spacetimes generally filled with an anisotropic fluid in the nonrelativistic general covariant theory of gravity. In particular, we find that the vacuum solutions are not unique, and can be expressed in terms of the U(1) gauge field A. When solar system tests are considered, severe constraints on A are obtained, which seemingly pick up the Schwarzschild solution uniquely. In contrast to other versions of the Horava-Lifshitz theory, non-singular static stars made of a perfect fluid without heat flow can be constructed, due to the coupling of the fluid with the gauge field. These include the solutions with a constant pressure. We also study the general junction conditions across the surface of a star. In general, the conditions allow the existence of a thin matter shell on the surface. When applying these conditions to the perfect fluid solutions with the vacuum ones as describing their external spacetimes, we find explicitly the matching conditions in terms of the parameters appearing in the solutions. Such matching is possible even without the presence of a thin matter shell.
Energy Science and Technology Software Center (OSTI)
1985-10-10
MARCOPOLO calculates the radial and axial diffusion coefficients in one-group and multi-group theory for a cylinderized cell (Wigner-Seitz theory) with several concentric zones according to the isotropic shock or linear anisotropic shock hypotheses.
Self-consistent field theory based molecular dynamics with linear system-size scaling
Richters, Dorothee; Khne, Thomas D.
2014-04-07
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.
2011 Biomass Program Platform Peer Review: Biochemical Conversion |
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Department of Energy Biochemical Conversion 2011 Biomass Program Platform Peer Review: Biochemical Conversion This document summarizes the recommendations and evaluations provided by an independent external panel of experts at the U.S. Department of Energy Biomass Program's Biochemical Platform Review meeting, held on February 14-16, 2011, at the Crowne Plaza Hotel in Downtown Denver, Colorado. 2011_biochem_review.pdf (2.31 MB) More Documents & Publications 2011 Biomass Program Peer
2015 Peer Review Presentations-Biochemical Conversion | Department of
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Energy Biochemical Conversion 2015 Peer Review Presentations-Biochemical Conversion The Bioenergy Technologies Office hosted its 2015 Project Peer Review on March 23-27, 2015, at the Hilton Mark Center in Alexandria, Virginia. The presentations from the biochemical conversion sessions are available to view and download below. For detailed session descriptions and presentation titles, view the 2015 Project Peer Review Program Booklet. biochemical_conversion_nagle_0110.pdf (2.2 MB)
2009 Biochemical Conversion Platform Review Report | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
2009 Biochemical Conversion Platform Review Report 2009 Biochemical Conversion Platform Review Report This document summarizes the recommendations and evaluations provided by an independent external panel of experts at the U.S. Department of Energy Biomass Program's Biochemical Conversion platform review meeting, held on April 14-16, 2009, at the Sheraton Denver Downtown, Denver, Colorado. obp_biochem_conversion_platform_review_2009.pdf (4.32 MB) More Documents & Publications 2009
Biochemical Production of Ethanol from Corn Stover: 2007 State of
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Technology Model | Department of Energy Biochemical Production of Ethanol from Corn Stover: 2007 State of Technology Model Biochemical Production of Ethanol from Corn Stover: 2007 State of Technology Model An update to the FY 2005 assessment of the state of technical research progress toward biochemical process goals. This assessment containins research results from 2006 and 2007. 43205.pdf (515.02 KB) More Documents & Publications Process Design and Economics for Biochemical Conversion
PERTURBATION THEORY IN THE ONE-PHASE REGION OF AN ELECTRON-ION SYSTEM
G. BAKER; J. JOHNSON
2000-09-01
The region of validity of our previously derived series expansion for the pressure of an electron-ion system in powers of the electron charge is investigated. For the case of Hydrogen, we both assess the radius of convergence of the series, as a function of the de Broglie density, and cross-compare the results with those from the spherical cellular model. These methods more or less agree in an understandable way, and indicate that the region of validity lies well inside the one-phase region. We are then in a position to combine the series results with our experiential knowledge and thus extend our assessment to general values of Z. Also, as is well known, there is a region of high density and low temperature where the pressure and the internal energy are almost independent of temperature. For this region we may, for each density, use the highest temperature for which that independence holds (to the desired accuracy) and thus extend the series results.
Kania, John; Qiao, Ming; Woods, Elizabeth M.; Cortright, Randy D.; Myren, Paul
2015-12-15
The present invention includes improved systems and methods for producing biomass-derived feedstocks for biofuel and biochemical manufacturing processes. The systems and methods use components that are capable of transferring relatively high concentrations of solid biomass utilizing pressure variations between vessels, and allows for the recovery and recycling of heterogeneous catalyst materials.
Theory for dynamical self arrest and gelation in microemulsions and the block copolymer systems
Wu, Sangwook
2005-05-01
The main purpose of this work is to investigate the glassy behavior of microemulsions and block copolymers. The origin of glassy behavior in microemulsions and block copolymers is frustration due to a competition between short-range interaction and long range interaction. According to the charge frustrated Ising model, the competition between ferromagnetic interaction and antiferromagnetic interaction is the origin of frustration in microemulsions. The competition between entropic effects and stoichiometric constraints responsible for the formation of micelles in microemulsions can lead to the emergence of a self generated glassy behavior in these systems. In the block copolymer, the competition between the repulsive short range interaction between monomers in polymer chains and the long range interaction by chemical bonds can lead to the emergence of a self generated glassy behavior. The criteria for the fluctuation induced first order transition and our microemulsion and block copolymer glasses are essentially the same. Both are a consequence of the large phase space of low energy excitations (14) (62) (all states with momenta q which fulfill |q| = q{sub m}) and are of at the most a moderate supercooling of the liquid state is required. This is strongly supported by the observation in Ref. (14) that the metastable states which are first to appear at a fluctuation induced first order transition are the ones build by a superposition of large amplitude waves of wavenumber q{sub m}, but with random orientations and phases, i.e. just the ones which form the metastable states of our microemulsion and block copolymer glass. (38)
DENSE MULTIPHASE FLOW SIMULATION: CONTINUUM MODEL FOR POLY-DISPERSED SYSTEMS USING KINETIC THEORY
Moses Bogere
2011-08-31
The overall objective of the project was to verify the applicability of the FCMOM approach to the kinetic equations describing the particle flow dynamics. For monodispersed systems the fundamental equation governing the particle flow dynamics is the Boltzmann equation. During the project, the FCMOM was successfully applied to several homogeneous and in-homogeneous problems in different flow regimes, demonstrating that the FCMOM has the potential to be used to solve efficiently the Boltzmann equation. However, some relevant issues still need to be resolved, i.e. the homogeneous cooling problem (inelastic particles cases) and the transition between different regimes. In this report, the results obtained in homogeneous conditions are discussed first. Then a discussion of the validation results for in-homogeneous conditions is provided. And finally, a discussion will be provided about the transition between different regimes. Alongside the work on development of FCMOM approach studies were undertaken in order to provide insights into anisotropy or particles kinetics in riser hydrodynamics. This report includes results of studies of multiphase flow with unequal granular temperatures and analysis of momentum re-distribution in risers due to particle-particle and fluid-particle interactions. The study of multiphase flow with unequal granular temperatures entailed both simulation and experimental studies of two particles sizes in a riser and, a brief discussion of what was accomplished will be provided. And finally, a discussion of the analysis done on momentum re-distribution of gas-particles flow in risers will be provided. In particular a discussion of the remaining work needed in order to improve accuracy and predictability of riser hydrodynamics based on two-fluid models and how they can be used to model segregation in risers.
Wu, Wei; Wang, Jin
2014-09-14
We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic and thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series.
Energy Science and Technology Software Center (OSTI)
1985-02-01
Version 00 TP1 is a transport theory code, developed to determine reactivity effects and kinetic parameters such as effective delayed neutron fractions and mean generation time by applying the usual perturbation formalism for one-dimensional geometry.
Biochemical Conversion: Using Hydrolysis, Fermentation, and Catalysis to
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Make Fuels and Chemicals | Department of Energy Biochemical Conversion: Using Hydrolysis, Fermentation, and Catalysis to Make Fuels and Chemicals Biochemical Conversion: Using Hydrolysis, Fermentation, and Catalysis to Make Fuels and Chemicals BETO works with the emerging U.S. bioindustry to sustainably convert non-food biomass resources into cost-competitive biofuels, biopower, and bioproducts. biochemical_four_pager.pdf (2.61 MB) More Documents & Publications Replacing the Whole
2011 Biomass Program Platform Peer Review: Biochemical Conversion
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Biochemical Platform Review Report BIOMASS PROGRAM BIOCHEMICAL 2011 Platform Review Report An Independent Evaluation of Platform Activities for FY 2010 and FY 2011 Review Date February 14-16, 2011 February 2012 Department of Energy Washington, D.C. 20585 Dear Colleague: This document summarizes the recommendations and evaluations provided by an independent external panel of experts at the U.S. Department of Energy Biomass Program's Biochemical Platform Review meeting, held on February 14-16,
Improving Microalgal Oil Production Based on Quantitative, Biochemical...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Microalgal Oil Production Based on Quantitative, Biochemical and Genetic Analyses of ... Goal Statement * Maximizing production of oil (triacylglycerols) in the green alga ...
Modeling Tomorrow's Biorefinery--the NREL Biochemical Pilot Plant
Not Available
2008-03-01
Brochure describing the capabilities of NREL's Biochemical Pilot Plant. In this facility, researchers test ideas for creating high-value products from cellulosic biomass.
Process Design and Economics for Biochemical Conversion of Lignocellul...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
to Ethanol: Dilute-Acid Pretreatment and Enzymatic Hydrolysis of Corn Stover Process Design and Economics for Biochemical Conversion of Lignocellulosic Biomass to Ethanol: ...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Neutrino Theory Neutrino Theory Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) 667-5657 Email Neutrino Theory solar neutrino Figure 1: Impact of the solar neutrino mass splitting on collective oscillations of supernova neutrinos. Notice that while the strictly vanishing splitting gives the two-flavor result, even a tiny nonzero value qualitatively changes the answer. From [1]. Neutrino physics underwent
Sanfilippo, Antonio P.
2005-12-27
Graph theory is a branch of discrete combinatorial mathematics that studies the properties of graphs. The theory was pioneered by the Swiss mathematician Leonhard Euler in the 18th century, commenced its formal development during the second half of the 19th century, and has witnessed substantial growth during the last seventy years, with applications in areas as diverse as engineering, computer science, physics, sociology, chemistry and biology. Graph theory has also had a strong impact in computational linguistics by providing the foundations for the theory of features structures that has emerged as one of the most widely used frameworks for the representation of grammar formalisms.
Multiple capillary biochemical analyzer with barrier member
Dovichi, Norman J.; Zhang, Jian Z.
1996-01-01
A multiple capillary biochemical analyzer for sequencing DNA and performing other analyses, in which a set of capillaries extends from wells in a microtiter plate into a cuvette. In the cuvette the capillaries are held on fixed closely spaced centers by passing through a sandwich construction having a pair of metal shims which squeeze between them a rubber gasket, forming a leak proof seal for an interior chamber in which the capillary ends are positioned. Sheath fluid enters the chamber and entrains filament sample streams from the capillaries. The filament sample streams, and sheath fluid, flow through aligned holes in a barrier member spaced close to the capillary ends, into a collection chamber having a lower glass window. The filament streams are illuminated above the barrier member by a laser, causing them to fluoresce. The fluorescence is viewed end-on by a CCD camera chip located below the glass window. The arrangement ensures an equal optical path length from all fluorescing spots to the CCD chip and also blocks scattered fluorescence illumination, providing more uniform results and an improved signal to noise ratio.
Multiple capillary biochemical analyzer with barrier member
Dovichi, N.J.; Zhang, J.Z.
1996-10-22
A multiple capillary biochemical analyzer is disclosed for sequencing DNA and performing other analyses, in which a set of capillaries extends from wells in a microtiter plate into a cuvette. In the cuvette the capillaries are held on fixed closely spaced centers by passing through a sandwich construction having a pair of metal shims which squeeze between them a rubber gasket, forming a leak proof seal for an interior chamber in which the capillary ends are positioned. Sheath fluid enters the chamber and entrains filament sample streams from the capillaries. The filament sample streams, and sheath fluid, flow through aligned holes in a barrier member spaced close to the capillary ends, into a collection chamber having a lower glass window. The filament streams are illuminated above the barrier member by a laser, causing them to fluoresce. The fluorescence is viewed end-on by a CCD camera chip located below the glass window. The arrangement ensures an equal optical path length from all fluorescing spots to the CCD chip and also blocks scattered fluorescence illumination, providing more uniform results and an improved signal-to-noise ratio. 12 figs.
2011 Biomass Program Platform Peer Review: Biochemical Conversion
Pezzullo, Leslie
2012-02-01
This document summarizes the recommendations and evaluations provided by an independent external panel of experts at the 2011 U.S. Department of Energy Biomass Program’s Biochemical Conversion Platform Review meeting.
Biochemical Production of Ethanol from Corn Stover: 2008 State...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
DE-AC36-08-GO28308 Technical Report NRELTP-510-46214 August 2009 Biochemical Production of ... the FY 2008 SOT, the assumed cost of cellulase enzymes was updated from 0.32gal to ...
Hjelmfelt, A.; Harding, R.H.; Tsujimoto, K.K.; Ross, J. (Department of Chemistry, Stanford University, Stanford, California 94305 (US))
1990-03-15
Periodic perturbations are applied to the input fluxes of reactants in a system which exhibits autonomous oscillations, the combustion of acetaldehyde (ACH) and oxygen, and a system which exhibits damped oscillations, the combustion of methane and oxygen. The ACH system is studied by experiments and numerical analysis and the methane system is studied by numerical analysis. The periodic perturbations are in the form of a two-term Fourier series. Such perturbations may generate multiple attractors, which are either periodic or chaotic. We discuss two types of bistable responses: a new phase bistability, in which a subharmonic frequency is added to a sinusoidal perturbation at different phases relative to the periodic response; and jump phenomena, in which the resonant frequency of a nonlinear oscillator depends on the amplitude of the periodic perturbation. Both the ACH and the methane systems confirm the phase bistability. The additional complex behavior of bistability due to jump phenomena is seen only in calculations in the methane system. In both types of bistability a hysteresis loop is formed as we vary the form of the periodic perturbation. In the methane system, we find period doubling to chaos occuring on one branch of the hysteresis loop while the other branch remains periodic. The methane system has been studied in the context of the efficiency of power production. We calculate the efficiency corresponding to each bistable attractor and find one branch of each pair to be the more efficient mode of operation. In the case of the coexisting periodic and chaotic attractors the chaotic attractor is the more efficient mode of operation.
Walsh, Aron; Wei, S.-H.; Yan Yanfa; Al-Jassim, M. M.; Turner, John A.; Woodhouse, Michael; Parkinson, B. A.
2007-10-15
A systematic study of nine binary and ternary spinel oxides formed from Co, Al, and Fe is presented by means of density functional theory. Analysis of the structural, magnetic, and electronic properties through the series of materials is carried out. Preference for the octahedral spinel sites are found in the order Fe
Schell, D.
2009-08-01
April to June, 2009 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter.
Schell, D.
2008-01-01
October to December, 2007 edition of the newsletter of the Biochemical Platform Process Integration project.
Schell, D. J.
2008-12-01
July to September, 2008 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter.
Schell, D.
2010-01-01
October to December, 2009 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter.
Not Available
2009-04-01
January to March, 2009 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter.
Schell, D.
2009-10-01
July to September, 2009 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter.
Gao, Johnway [Richland, WA; Skeen, Rodney S [Pendleton, OR
2002-05-28
The present invention is a pulse spilling self-aerator (PSSA) that has the potential to greatly lower the installation, operation, and maintenance cost associated with aerating and mixing aqueous solutions. Currently, large quantities of low-pressure air are required in aeration systems to support many biochemical production processes and wastewater treatment plants. Oxygen is traditionally supplied and mixed by a compressor or blower and a mechanical agitator. These systems have high-energy requirements and high installation and maintenance costs. The PSSA provides a mixing and aeration capability that can increase operational efficiency and reduce overall cost.
A Computational Model for the Identification of Biochemical Pathways in the Krebs Cycle
Oliveira, Joseph S.; Bailey, Colin G.; Jones-Oliveira, Janet B.; Dixon, David A.; Gull, Dean W.; Chandler, Mary L.
2003-03-01
We have applied an algorithmic methodology which provably decomposes any complex network into a complete family of principal subcircuits to study the minimal circuits that describe the Krebs cycle. Every operational behavior that the network is capable of exhibiting can be represented by some combination of these principal subcircuits and this computational decomposition is linearly efficient. We have developed a computational model that can be applied to biochemical reaction systems which accurately renders pathways of such reactions via directed hypergraphs (Petri nets). We have applied the model to the citric acid cycle (Krebs cycle). The Krebs cycle, which oxidizes the acetyl group of acetyl CoA to CO2 and reduces NAD and FAD to NADH and FADH2 is a complex interacting set of nine subreaction networks. The Krebs cycle was selected because of its familiarity to the biological community and because it exhibits enough complexity to be interesting in order to introduce this novel analytic approach. This study validates the algorithmic methodology for the identification of significant biochemical signaling subcircuits, based solely upon the mathematical model and not upon prior biological knowledge. The utility of the algebraic-combinatorial model for identifying the complete set of biochemical subcircuits as a data set is demonstrated for this important metabolic process.
Almassalkhi, MR; Hiskens, IA
2015-01-01
A novel model predictive control (MPC) scheme is developed for mitigating the effects of severe line-overload disturbances in electrical power systems. A piece-wise linear convex approximation of line losses is employed to model the effect of transmission line power flow on conductor temperatures. Control is achieved through a receding-horizon model predictive control (MPC) strategy which alleviates line temperature overloads and thereby prevents the propagation of outages. The MPC strategy adjusts line flows by rescheduling generation, energy storage and controllable load, while taking into account ramp-rate limits and network limitations. In Part II of this paper, the MPC strategy is illustrated through simulation of the IEEE RTS-96 network, augmented to incorporate energy storage and renewable generation.
Tsuchimochi, Takashi
2015-10-14
Spin-flip approaches capture static correlation with the same computational scaling as the ordinary single reference methods. Here, we extend spin-flip configuration interaction singles (SFCIS) by projecting out intrinsic spin-contamination to make it spin-complete, rather than by explicitly complementing it with spin-coupled configurations. We give a general formalism of spin-projection for SFCIS, applicable to any spin states. The proposed method is viewed as a natural unification of SFCIS and spin-projected CIS to achieve a better qualitative accuracy at a low computational cost. While our wave function ansatz is more compact than previously proposed spin-complete SF approaches, it successfully offers more general static correlation beyond biradicals without sacrificing good quantum numbers. It is also shown that our method is invariant with respect to open-shell orbital rotations, due to the uniqueness of spin-projection. We will report benchmark calculations to demonstrate its qualitative performance on strongly correlated systems, including conical intersections that appear both in ground-excited and excited-excited degeneracies.
Shabram, Megan; Boley, Aaron C.
2013-04-10
Using radiation hydrodynamics simulations, we explore the evolution of circumplanetary disks around wide-orbit proto-gas giants. At large distances from the star ({approx}100 AU), gravitational instability followed by disk fragmentation can form low-mass substellar companions (massive gas giants and/or brown dwarfs) that are likely to host large disks. We examine the initial evolution of these subdisks and their role in regulating the growth of their substellar companions, as well as explore consequences of their interactions with circumstellar material. We find that subdisks that form in the context of GIs evolve quickly from a very massive state. Long-term accretion rates from the subdisk onto the proto-gas giant reach {approx}0.3 Jupiter masses kyr{sup -1}. We also find consistency with previous simulations, demonstrating that subdisks are truncated at {approx}1/3 of the companion's Hill radius and are thick, with (h/r) of {approx}> 0.2. The thickness of subdisks draws to question the use of thin-disk approximations for understanding the behavior of subdisks, and the morphology of subdisks has implications for the formation and extent of satellite systems. These subdisks create heating events in otherwise cold regions of the circumstellar disk and serve as planet formation beacons that can be detected by instruments such as ALMA.
Kikkinides, E. S.; Monson, P. A.
2015-03-07
Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.
Advanced biochemical processes for geothermal brines FY 1998 annual operating plan
1997-10-01
As part of the overall Geothermal Energy Research which is aimed at the development of economical geothermal resources production systems, the aim of the Advanced Biochemical Processes for Geothermal Brines (ABPGB) effort is the development of economic and environmentally acceptable methods for disposal of geothermal wastes and conversion of by-products to useful forms. Methods are being developed for dissolution, separation and immobilization of geothermal wastes suitable for disposal, usable in inert construction materials, suitable for reinjection into the reservoir formation, or used for recovery of valuable metals.
Schell, D.
2010-04-01
January-March, 2010 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter. Issue topics: understanding and improving sugar measurements in biomass hydrolysates; expansion of the NREL/DOE Biochemical Pilot Plant.
Schell, D. J.
2007-01-01
Volume 13 of a quarterly newsletter that describes the activities of the National Bioenergy Center's Biochemical Processing Integration Task.
Schell, D.
2009-01-01
October to December, 2008 edition of the National Bioenergy Center?s Biochemical Platform Integration Project quarterly newsletter.
Schell, D.
2007-04-01
Volume 14 of a quarterly newsletter that describes the activities of the National Bioenergy Center's Biochemical Processing Integration Task.
Schell, D.
2008-04-01
January-March, 2008 edition of the quarterly update for the National Bioenergy Center's Biochemical Platform Integration Project.
Walsh, Timothy Francis; Reese, Garth M.; Bhardwaj, Manoj Kumar
2011-11-01
Salinas provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Salinas. For a more detailed description of how to use Salinas, we refer the reader to Salinas, User's Notes. Many of the constructs in Salinas are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Salinas are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer notes manual, the user's notes and of course the material in the open literature.
The Theory of Variances in Equilibrium Reconstruction
Zakharov, Leonid E.; Lewandowski, Jerome; Foley, Elizabeth L.; Levinton, Fred M.; Yuh, Howard Y.; Drozdov, Vladimir; McDonald, Darren
2008-01-14
The theory of variances of equilibrium reconstruction is presented. It complements existing practices with information regarding what kind of plasma profiles can be reconstructed, how accurately, and what remains beyond the abilities of diagnostic systems. The #27;σ-curves, introduced by the present theory, give a quantitative assessment of quality of effectiveness of diagnostic systems in constraining equilibrium reconstructions. The theory also suggests a method for aligning the accuracy of measurements of different physical nature.
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Dark Matter Theory Dark Matter Theory Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) ...
Applications of biochemical processes in geothermal and other industries
Premuzic, E.T.; Lin, M.S.; Jin, J.Z.
1994-06-01
Laboratory studies aimed at the development of economically and technically feasible, and environmentally acceptable technology for the disposal of geothermal sludges and wastes have led to the development of biochemical processes which meet the above conditions. A pilot-scale plant has been constructed and used to identify process variables and optimize processing conditions. The total process is flexible and can be used in several modes of operation which include (1) solubilization and removal of many metals, including radionuclides, from brines and sludges; (2) selective removal of a few metals; (3) concentration of metals; (4) recovery of metals; and (5) recovery of salts. The end product is a silica-type material which meets regulatory requirements, while the aqueous phase meets drinking water standards and can be reinjected and/or used for irrigation. Preliminary engineering studies of the metal and salt recovery technologies have indicated that significant cost benefits could be obtained by means of combined processing. Recent accomplishments in the development of new biochemical technologies will be discussed in this paper.
Erickson, S.A. Jr.
1991-03-20
The purpose of this monograph is to start a theory of deterrence which has the capability of quantitatively answering the question of what is required to deter a nation or alliance from certain acts. Despite the existence of voluminous writing on deterrence, from the beginning of the nuclear age and even before, none of it attempts a theoretical discussion of how to calculate what it takes to deter a country from committing some acts which are objectionable to another country. Many theories of deterrence have already been created. They have exclusively been of two separate forms -- those of the social scientists, which deal with political questions, and how the concept of mass destruction psychological deters the initiation of war; and those of the mathematicians, who model the quantities of one country`s arsenal of strategic systems needed to destroy a certain portion of another country`s. Only the latter is quantitative, but they lack an essential element added to answer the question ``How much is enough?`` In order to use the techniques of operations research on the questions of what type and amount of weapons are adequate for deterrence, the definitions of quantities occurring in the calculations need to be made in quantifiable way. Numbers of weapons have been the only quantified parameter in previous deterrence calculations. Yet weapons alone do not deter. The threat of destruction and damage does. How is that threatenable damage to be measured, and as through defensive system construction, counterforce capability improvement, arms control, or other means, it becomes less when is the threshold for deterrence met and crossed? The calculation of this damage, and the implication of that damage to decision-makers capable of making a war initiation decision, is a complicated process, and it is what constitutes a theory of deterrence. 36 refs.
Simulation of biochemical reactions with time-dependent rates by the rejection-based algorithm
Thanh, Vo Hong; Priami, Corrado
2015-08-07
We address the problem of simulating biochemical reaction networks with time-dependent rates and propose a new algorithm based on our rejection-based stochastic simulation algorithm (RSSA) [Thanh et al., J. Chem. Phys. 141(13), 134116 (2014)]. The computation for selecting next reaction firings by our time-dependent RSSA (tRSSA) is computationally efficient. Furthermore, the generated trajectory is exact by exploiting the rejection-based mechanism. We benchmark tRSSA on different biological systems with varying forms of reaction rates to demonstrate its applicability and efficiency. We reveal that for nontrivial cases, the selection of reaction firings in existing algorithms introduces approximations because the integration of reaction rates is very computationally demanding and simplifying assumptions are introduced. The selection of the next reaction firing by our approach is easier while preserving the exactness.
McKnight, Timothy E; Melechko, Anatoli V; Griffin, Guy D; Guillorn, Michael A; Merkulov, Vladimir L; Simpson, Michael L
2015-03-31
Systems and methods are described for parallel macromolecular delivery and biochemical/electrochemical interface to whole cells employing carbon nanostructures including nanofibers and nanotubes. A method includes providing a first material on at least a first portion of a first surface of a first tip of a first elongated carbon nanostructure; providing a second material on at least a second portion of a second surface of a second tip of a second elongated carbon nanostructure, the second elongated carbon nanostructure coupled to, and substantially parallel to, the first elongated carbon nanostructure; and penetrating a boundary of a biological sample with at least one member selected from the group consisting of the first tip and the second tip.
Biobased Chemicals Landscape in 2015: What's the Role of Biochemicals in
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
the Bioeconomy? | Department of Energy Biobased Chemicals Landscape in 2015: What's the Role of Biochemicals in the Bioeconomy? Biobased Chemicals Landscape in 2015: What's the Role of Biochemicals in the Bioeconomy? Breakout 3-B: The Changing Landscapes for Biobased Chemicals: A Decade After the Top Value Added Chemicals from Biomass Biobased Chemicals Landscape in 2015: What's the Role of Biochemicals in the Bioeconomy? Ken Williams, Program Leader/Principal Chemical Engineer, Nature
Biochemical Production of Ethanol from Corn Stover: 2007 State of Technology Model
Aden, A.
2008-05-01
An update to the FY 2005 assessment of the state of technical research progress toward biochemical process goals. This assessment contains research results from 2006 and 2007.
Biochemical Production of Ethanol from Corn Stover: 2008 State of Technology Model
Humbird, D.; Aden, A.
2009-08-01
An update to the FY 2007 assessment of the state of technical research progress toward biochemical process goals, quantified in terms of Minimum Ethanol Selling Price.
Using Fermentation and Catalysis to Make Fuels and Products: Biochemical Conversion
2010-09-01
Information about the Biomass Program's collaborative projects to improve processing routes for biochemical conversion, which entails breaking down biomass to make the carbohydrates available for conversion into sugars.
Alpha particles in effective field theory
Caniu, C.
2014-11-11
Using an effective field theory for alpha (?) particles at non-relativistic energies, we calculate the strong scattering amplitude modified by Coulomb corrections for a system of two ?s. For the strong interaction, we consider a momentum-dependent interaction which, in contrast to an energy dependent interaction alone [1], could be more useful in extending the theory to systems with more than two ? particles. We will present preliminary results of our EFT calculations for systems with two alpha particles.
Nakata, Hiroya; RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 ; Fedorov, Dmitri G.; Yokojima, Satoshi; Tokyo University of Pharmacy and Life Sciences, 1423-1 Horinouchi, Hachioji-shi, Tokyo 192-0392 ; Kitaura, Kazuo; Sakurai, Minoru; Nakamura, Shinichiro
2014-04-14
We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.
[Mathematics and string theory
Jaffe, A.; Yau, Shing-Tung.
1993-01-01
Work on this grant was centered on connections between non- commutative geometry and physics. Topics covered included: cyclic cohomology, non-commutative manifolds, index theory, reflection positivity, space quantization, quantum groups, number theory, etc.
Geometric Hamiltonian structures and perturbation theory
Omohundro, S.
1984-08-01
We have been engaged in a program of investigating the Hamiltonian structure of the various perturbation theories used in practice. We describe the geometry of a Hamiltonian structure for non-singular perturbation theory applied to Hamiltonian systems on symplectic manifolds and the connection with singular perturbation techniques based on the method of averaging.
Adams, S. M.; Ham, Kenneth D.
2011-06-01
Recovery dynamics in a previously disturbed streamwere investigated to determine the influence of a series of remedial actions on stream recovery and to evaluate the potential application of bioindicators as an environmental management tool. A suite of bioindicators, representing five different functional response groups, were measured annually for a sentinel fish species over a 15 year period during which a variety of remedial and pollution abatement actions were implemented. Trends in biochemical, physiological, condition, growth, bioenergetic, and nutritional responses demonstrated that the health status of a sentinel fish species in the disturbed stream approached that of fish in the reference stream by the end of the study. Two major remedial actions, dechlorination and water flow management, had large effects on stream recovery resulting in an improvement in the bioenergetic, disease, nutritional, and organ condition status of the sentinel fish species. A subset of bioindicators responded rather dramatically to temporal trends affecting all sites, but some indicators showed little response to disturbance or to restoration activities. In assessing recovery of aquatic systems, application of appropriate integrative structural indices along with a variety of sensitive functional bioindicators should be used to understand the mechanistic basis of stress and recovery and to reduce the risk of false positives. Understanding the mechanistic processes involved between stressors, stress responses of biota, and the recovery dynamics of aquatic systems reduces the uncertainty involved in environmental management and regulatory decisions resulting in an increased ability to predict the consequences of restoration and remedial actions for aquatic systems.
Broader source: Energy.gov [DOE]
Modeling the Physical and Biochemical Influence of Ocean Thermal Energy Conversion Plant Discharges into their Adjacent Waters
NREL 2012 Achievement of Ethanol Cost Targets: Biochemical Ethanol...
Office of Scientific and Technical Information (OSTI)
flow rate. In the new design, the evaporator system, membrane reactor, and reverse osmosis system are scaled on hydraulic flow rate, while the anaerobic digester, aeration...
Method for detection of long-lived radioisotopes in small biochemical samples
Turteltaub, K.W.; Vogel, J.S.; Felton, J.S.; Gledhill, B.L.; Davis, J.C.
1994-11-22
Disclosed is a method for detection of long-lived radioisotopes in small biochemical samples, comprising: a. selecting a biological host in which radioisotopes are present in concentrations equal to or less than those in the ambient biosphere, b. preparing a long-lived radioisotope labeled reactive chemical specie, c. administering the chemical specie to the biologist host in doses sufficiently low to avoid significant overt damage to the biological system, d. allowing a period of time to elapse sufficient for dissemination and interaction of the chemical specie with the host throughout the biological system of the host, e. isolating a reacted fraction of the biological substance from the host in a manner sufficient to avoid contamination of the substance from extraneous sources, f. converting the fraction of biological substance by suitable means to a material which efficiently produces charged ions in at least one of several possible ion sources without introduction of significant isotopic fractionation, and, g. measuring the radioisotope concentration in the material by means of direct isotopic counting. 5 figs.
Method for detection of long-lived radioisotopes in small biochemical samples
Turteltaub, Kenneth W.; Vogel, John S.; Felton, James S.; Gledhill, Barton L.; Davis, Jay C.
1994-01-01
Disclosed is a method for detection of long-lived radioisotopes in small bio-chemical samples, comprising: a. selecting a biological host in which radioisotopes are present in concentrations equal to or less than those in the ambient biosphere, b. preparing a long-lived radioisotope labeled reactive chemical specie, c. administering said chemical specie to said biologist host in doses sufficiently low to avoid significant overt damage to the biological system thereof, d. allowing a period of time to elapse sufficient for dissemination and interaction of said chemical specie with said host throughout said biological system of said host, e. isolating a reacted fraction of the biological substance from said host in a manner sufficient to avoid contamination of said substance from extraneous sources, f. converting said fraction of biological substance by suitable means to a material which efficiently produces charged ions in at least one of several possible ion sources without introduction of significant isotopic fractionation, and, g. measuring the radioisotope concentration in said material by means of direct isotopic counting.
Not Available
2012-04-01
Winter 2011-2012 issue of the National Bioenergy Center Biochemical Platform Integration Project quarterly update. Issue topics: 34th Symposium on Biotechnology for Fuels and Chemicals; feasibility of NIR spectroscopy-based rapid feedstock reactive screening; demonstrating integrated pilot-scale biomass conversion. The Biochemical Process Integration Task focuses on integrating the processing steps in enzyme-based lignocellulose conversion technology. This project supports the U.S. Department of Energy's efforts to foster development, demonstration, and deployment of 'biochemical platform' biorefineries that economically produce ethanol or other fuels, as well as commodity sugars and a variety of other chemical products, from renewable lignocellulosic biomass.
Automated Lattice Perturbation Theory
Monahan, Christopher
2014-11-01
I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.
Theory, Modeling and Computation
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Theory, Modeling and Computation Theory, Modeling and Computation The sophistication of modeling and simulation will be enhanced not only by the wealth of data available from MaRIE but by the increased computational capacity made possible by the advent of extreme computing. CONTACT Jack Shlachter (505) 665-1888 Email Extreme Computing to Power Accurate Atomistic Simulations Advances in high-performance computing and theory allow longer and larger atomistic simulations than currently possible.
Theory Modeling and Simulation
Shlachter, Jack
2012-08-23
Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.
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the phase-space integral ...III-1 I. S. Towner and J. C. Hardy The evaluation of V ud , experiment and theory ......
Krokhin, Arkadii
2014-04-18
New applications of the theory of homogenization for heterogeneous metamaterials, in particular for acoustic cloaking and for design and engineering of tunable phononic crystal.
Lincoln, Don
2014-09-30
The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.
National Bioenergy Center--Biochemical Platform Integration Project: Quarterly Update, Fall 2010
Schell, D.
2010-12-01
Fall 2010 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter. Issue topics: rapid analysis models for compositional analysis of intermediate process streams; engineered arabinose-fermenting Zymomonas mobilis strain.
Biochemical Conversion: Using Enzymes, Microbes, and Catalysis to Make Fuels and Chemicals
2013-07-26
This fact sheet describes the Bioenergy Technologies Office's biochemical conversion work and processes. BETO conducts collaborative research, development, and demonstration projects to improve several processing routes for the conversion of cellulosic biomass.
Technical Market Analysis for Biochemical Conversion Presentation for BETO 2015 Project Peer Review
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Technical Market Analysis for Biochemical Conversion March 23, 2015 Biochemical Conversion Jim Collett and Mark Butcher PNNL This presentation does not contain any proprietary, confidential, or otherwise restricted information Goal Statement Challenge: Process and economic data on hydrocarbon production via bioconversion that are freely available to industry are limited. Data at industrially-relevant scales are limited because published research focuses mainly on compound discovery at lab-scale
Prediction of microalgae hydrothermal liquefaction products from feedstock biochemical composition
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Leow, Shijie; Witter, John R.; Vardon, Derek R.; Sharma, Brajendra K.; Guest, Jeremy S.; Strathmann, Timothy J.
2015-05-11
Hydrothermal liquefaction (HTL) uses water under elevated temperatures and pressures (200–350 °C, 5–20 MPa) to convert biomass into liquid “biocrude” oil. Despite extensive reports on factors influencing microalgae cell composition during cultivation and separate reports on HTL products linked to cell composition, the field still lacks a quantitative model to predict HTL conversion product yield and qualities from feedstock biochemical composition; the tailoring of microalgae feedstock for downstream conversion is a unique and critical aspect of microalgae biofuels that must be leveraged upon for optimization of the whole process. This study developed predictive relationships for HTL biocrude yield and othermore » conversion product characteristics based on HTL of Nannochloropsis oculata batches harvested with a wide range of compositions (23–59% dw lipids, 58–17% dw proteins, 12–22% dw carbohydrates) and a defatted batch (0% dw lipids, 75% dw proteins, 19% dw carbohydrates). HTL biocrude yield (33–68% dw) and carbon distribution (49–83%) increased in proportion to the fatty acid (FA) content. A component additivity model (predicting biocrude yield from lipid, protein, and carbohydrates) was more accurate predicting literature yields for diverse microalgae species than previous additivity models derived from model compounds. FA profiling of the biocrude product showed strong links to the initial feedstock FA profile of the lipid component, demonstrating that HTL acts as a water-based extraction process for FAs; the remainder non-FA structural components could be represented using the defatted batch. These findings were used to introduce a new FA-based model that predicts biocrude oil yields along with other critical parameters, and is capable of adjusting for the wide variations in HTL methodology and microalgae species through the defatted batch. Lastly, the FA model was linked to an upstream cultivation model (Phototrophic Process Model
Prediction of microalgae hydrothermal liquefaction products from feedstock biochemical composition
Leow, Shijie; Witter, John R.; Vardon, Derek R.; Sharma, Brajendra K.; Guest, Jeremy S.; Strathmann, Timothy J.
2015-05-11
Hydrothermal liquefaction (HTL) uses water under elevated temperatures and pressures (200–350 °C, 5–20 MPa) to convert biomass into liquid “biocrude” oil. Despite extensive reports on factors influencing microalgae cell composition during cultivation and separate reports on HTL products linked to cell composition, the field still lacks a quantitative model to predict HTL conversion product yield and qualities from feedstock biochemical composition; the tailoring of microalgae feedstock for downstream conversion is a unique and critical aspect of microalgae biofuels that must be leveraged upon for optimization of the whole process. This study developed predictive relationships for HTL biocrude yield and other conversion product characteristics based on HTL of Nannochloropsis oculata batches harvested with a wide range of compositions (23–59% dw lipids, 58–17% dw proteins, 12–22% dw carbohydrates) and a defatted batch (0% dw lipids, 75% dw proteins, 19% dw carbohydrates). HTL biocrude yield (33–68% dw) and carbon distribution (49–83%) increased in proportion to the fatty acid (FA) content. A component additivity model (predicting biocrude yield from lipid, protein, and carbohydrates) was more accurate predicting literature yields for diverse microalgae species than previous additivity models derived from model compounds. FA profiling of the biocrude product showed strong links to the initial feedstock FA profile of the lipid component, demonstrating that HTL acts as a water-based extraction process for FAs; the remainder non-FA structural components could be represented using the defatted batch. These findings were used to introduce a new FA-based model that predicts biocrude oil yields along with other critical parameters, and is capable of adjusting for the wide variations in HTL methodology and microalgae species through the defatted batch. Lastly, the FA model was linked to an upstream cultivation model (Phototrophic Process Model
Impact of feedstock quality and variation on biochemical and thermochemical conversion
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Li, Chenlin; Aston, John E.; Lacey, Jeffrey A.; Thompson, Vicki S.; Thompson, David N.
2016-07-21
The production of biofuels from lignocellulosic feedstock is attracting considerable attention in the United States and globally as a strategy to diversify energy resources, spur regional economic development and reduce greenhouse gas emissions. Because of the wide variation in feedstock types, compositions and content of convertible organics, there is a growing need to better understand correlations among feedstock quality attributes and conversion performance. Knowledge of the feedstock impact on conversion is essential to supply quality controlled, uniform and on-spec feedstocks to biorefineries. This review paper informs the development of meaningful feedstock quality specifications for different conversion processes. Discussions are focusedmore » on how compositional properties of feedstocks affect various unit operations in biochemical conversion processes, fast pyrolysis and hydrothermal liquefaction. In addition, future perspectives are discussed that focus on the challenges and prospects of addressing compositionally intrinsic inhibitors through feedstock preprocessing at regionally distributed depots. As a result, such preprocessing depots may allow for the commoditization of lignocellulosic feedstock and realization of stable, cost-effective and quality controlled biomass supply systems.« less
Self-consistent second-order Green's function perturbation theory...
Office of Scientific and Technical Information (OSTI)
Self-consistent second-order Green's function perturbation theory for periodic systems ... Sponsoring Org: USDOE Country of Publication: United States Language: English Word Cloud ...
Sierra Structural Dynamics Theory Manual
Reese, Garth M.
2015-10-19
Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Sierra/SD. For a more detailed description of how to use Sierra/SD , we refer the reader to Sierra/SD, User's Notes . Many of the constructs in Sierra/SD are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Sierra/SD are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer notes manual, the user's notes and of course the material in the open literature. This page intentionally left blank.
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Dark Matter Theory Dark Matter Theory Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) 667-5657 Email Dark Matter Theory The existence of dark matter can be traced back to the pioneering discoveries of Fritz Zwicky and Jan Oort that the motion of galaxies in the Coma cluster, and of nearby stars in our own Galaxy, do not follow the expected motion based on Newton's law of gravity and the observed visible
Theory and Modeling Capabilities | Argonne National Laboratory
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Theory and Modeling Capabilities Theory and multiscale computer simulations provide the interpretive and predictive framework to understand fundamental processes and to aid in the design of functional nanoscale systems. Our primary facility is a high-performance computing cluster accommodating parallel computer-intensive applications. Capabilities Carbon High-Performance Computing Cluster (3000 cores, 30 GPUs, ~30 TeraFLOPS) Development tools (GNU and Intel compilers and math libraries) Density
Alfred Stadler, Franz Gross
2010-10-01
We provide a short overview of the Covariant Spectator Theory and its applications. The basic ideas are introduced through the example of a {phi}{sup 4}-type theory. High-precision models of the two-nucleon interaction are presented and the results of their use in calculations of properties of the two- and three-nucleon systems are discussed. A short summary of applications of this framework to other few-body systems is also presented.
DOE R&D Accomplishments [OSTI]
Salam, A.
1956-04-01
Lectures with mathematical analysis are given on Dispersion Theory and Causality and Dispersion Relations for Pion-nucleon Scattering. The appendix includes the S-matrix in terms of Heisenberg Operators. (F. S.)
Nodal Diffusion & Transport Theory
Energy Science and Technology Software Center (OSTI)
1992-02-19
DIF3D solves multigroup diffusion theory eigenvalue, adjoint, fixed source, and criticality (concentration, buckling, and dimension search) problems in 1, 2, and 3-space dimensions for orthogonal (rectangular or cylindrical), triangular, and hexagonal geometries. Anisotropic diffusion theory coefficients are permitted. Flux and power density maps by mesh cell and regionwise balance integrals are provided. Although primarily designed for fast reactor problems, upscattering and internal black boundary conditions are also treated.
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Theory Center The Center for Theoretical and Computational Physics pursues a broad program of research in support of the physics being studied at Jefferson Lab and related facilities around the world. The Theory Center provides opportunities for interested scientists and students to visit the lab and work closely with theoretical and experimental colleagues.The center also advises the lab on the scientific merit of its program and its plans for future development. The center provides scientific
Cizewski, J.A.
1982-08-01
The report contains the notes from a series of lectures on the Interacting Boson Approximation (IBA) model. The lectures were presented at Lawrence Livermore National Laboratory on July 28, 30 and August 1, 1982 by Jolie A. Cizewski from Yale University. The IBA was developed by F. Iachello and A. Arima starting about seven years ago to understand collective quadrupole excitations in medium and heavy mass nuclei away from closed shells. Since then the formalism has been extended to odd-mass nuclei and considerable work has gone into understanding the microscopic construction of the bosons in this model. The IBA has been applied to nuclei as light as Zn and Ge and as heavy as U and Pu; to nuclei near closed shells, such as Mo and Hg; to stable nuclei and nuclei far from stability. The present lectures were designed to give the experimentalist an introduction to the IBA and to give specific examples of how it could be applied to understand the structure of heavy even and odd mass nuclei. Much of the emphasis was on the symmetries (and supersymmetries) of the model and how the use of symmetries enabled the relatively straightforward understanding of empirical systems as deviations from these symmetries. The richness of possible applications of the IBA to understanding collective phenomena in nuclei was not fully explored, but rather a few illustrative examples were selected and described in detail. The references, accumulated at the end of this report, provide a more comprehensive, although not complete, list of tests of the IBA in even mass nuclei and the new symmetries in odd mass nuclei. The references also list the main theoretical papers which provide the details of the IBA formalism.
Some Aspects of Reactor Theory
DOE R&D Accomplishments [OSTI]
Weinberg, Alvin M.
1952-10-10
Some general remarks are made on reactor theory, particularly the asymptotic theory and multigroup methods. Unsolved reactor problems are also briefly discussed. (B.J.H.)
Cardona-Felix, Cesar S.; Lara-Gonzalez, Samuel; Brieba, Luis G.
2012-02-08
Proliferating cellular nuclear antigen (PCNA) is a toroidal-shaped protein that is involved in cell-cycle control, DNA replication and DNA repair. Parasitic protozoa are early-diverged eukaryotes that are responsible for neglected diseases. In this work, a PCNA from a parasitic protozoon was identified, cloned and biochemically characterized and its crystal structure was determined. Structural and biochemical studies demonstrate that PCNA from Entamoeba histolytica assembles as a homotrimer that is able to interact with and stimulate the activity of a PCNA-interacting peptide-motif protein from E. histolytica, EhDNAligI. The data indicate a conservation of the biochemical mechanisms of PCNA-mediated interactions between metazoa, yeast and parasitic protozoa.
Geometric perturbation theory and plasma physics
Omohundro, S.M.
1985-04-04
Modern differential geometric techniques are used to unify the physical asymptotics underlying mechanics, wave theory and statistical mechanics. The approach gives new insights into the structure of physical theories and is suited to the needs of modern large-scale computer simulation and symbol manipulation systems. A coordinate-free formulation of non-singular perturbation theory is given, from which a new Hamiltonian perturbation structure is derived and related to the unperturbed structure. The theory of perturbations in the presence of symmetry is developed, and the method of averaging is related to reduction by a circle group action. The pseudo-forces and magnetic Poisson bracket terms due to reduction are given a natural asymptotic interpretation. Similar terms due to changing reference frames are related to the method of variation of parameters, which is also given a Hamiltonian formulation. These methods are used to answer a question about nearly periodic systems. The answer leads to a new secular perturbation theory that contains no ad hoc elements. Eikonal wave theory is given a Hamiltonian formulation that generalizes Whitham's Lagrangian approach. The evolution of wave action density on ray phase space is given a Hamiltonian structure using a Lie-Poisson bracket. The relationship between dissipative and Hamiltonian systems is discussed. A new type of attractor is defined which attracts both forward and backward in time and is shown to occur in infinite-dimensional Hamiltonian systems with dissipative behavior. The theory of Smale horseshoes is applied to gyromotion in the neighborhood of a magnetic field reversal and the phenomenon of reinsertion in area-preserving horseshoes is introduced. The central limit theorem is proved by renormalization group techniques. A natural symplectic structure for thermodynamics is shown to arise asymptotically from the maximum entropy formalism.
Evaluation and comparison of biochemical markers of anthropogenic stress in the sheepshead minnow
Stuck, K.; Furst, H.; Boyd, C.; Walker, W.; Watts, S.; Mayer, F.
1995-12-31
The utility of bioenergetic and growth-rate indices for assessing chemically induced stress in larval and juvenile sheepshead minnows (Cyprinodon variegatus) was investigated. Viable embryos were exposed to zinc chloride at concentrations of 0.6, 1.5 and 3.8 ppm over a period of 28 days. Samples were collected from each exposure group and a unexposed control group on days 7, 14 and 28 of the study. Individual fish were measured and weighed wet. Triacylglycerol (TAG) and sterol content of exposed and control fish was determined using a FID/TLC latroscan system, polyamines were quantified by HPLC, nucleic acids levels were determined using an ethidium bromide fluorescence technique, and % tissue solids were estimated by dry weight analysis. A significant reduction in the TAG:sterol ratio was observed among fish exposed to 3.8 ppm ZnCl for 28 days. TAG:sterol was significantly correlated with growth-rate, % tissue solids, and concentration of ZnCl. RNA:DNA and polyamine (putrescine: spermine) ratios were significantly higher among day 7 control and exposed fish than those obtained from fish collected on days 14 and 28. RNA:DNA ratios of fish exposed to 3.8 ppm ZnCl for 28 days were significantly lower than those of fish in the control group. Polyamine ratios from fish exposed to 3.8 ppm ZnCl were significantly lower than control fish after 14 days of exposure. There was a significant correlation between polyamine ratios and concentration of ZnCl. TAG:sterol, RNA:DNA, and polyamine ratios can be used to biochemically assess anthropogenic stress; however, due to ontogenetic changes, these indicators are applicable only after endogenous yolk reserves have been depleted.
Walsh, Timothy Francis; Reese, Garth M.; Bhardwaj, Manoj Kumar
2004-08-01
This manual describes the theory behind many of the constructs in Salinas. For a more detailed description of how to use Salinas , we refer the reader to Salinas, User's Notes. Many of the constructs in Salinas are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Salinas are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programer-notes manual, the user's notes and of course the material in the open literature.
ET4169 Radar theory and systems
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... Doppler spectra at every height Remove the noise Signal ... is mounted on top of the 213 m high meteorological tower. ... component * 20 W transmission power * 102.4 s - ...
Vector field theories in cosmology
Tartaglia, A.; Radicella, N.
2007-10-15
Recently proposed theories based on the cosmic presence of a vectorial field are compared and contrasted. In particular the so-called Einstein aether theory is discussed in parallel with a recent proposal of a strained space-time theory (cosmic defect theory). We show that the latter fits reasonably well the cosmic observed data with only one, or at most two, adjustable parameters, while other vector theories use much more. The Newtonian limits are also compared. Finally we show that the cosmic defect theory may be considered as a special case of the aether theories, corresponding to a more compact and consistent paradigm.
Barnes, Ted {F E }
2010-01-01
In this invited presentation, I review some recent developments in the theory of charmonium that appear likely to be of importance for future experimental studies in this field. The specific areas considered are double charmonium production. LQCD studies of charmonium, recent results for hadron loops, cc{bar} production cross sections at PANDA, charm molecules, and two recent developments, "charmiscelleny".
Benchmarking nuclear fission theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Bertsch, G. F.; Loveland, W.; Nazarewicz, W.; Talou, P.
2015-05-14
We suggest a small set of fission observables to be used as test cases for validation of theoretical calculations. Thus, the purpose is to provide common data to facilitate the comparison of different fission theories and models. The proposed observables are chosen from fission barriers, spontaneous fission lifetimes, fission yield characteristics, and fission isomer excitation energies.
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.
Theory of antiferromagnetic superconductors
Machida, K.; Nokura, K.; Matsubara, T.
1980-09-01
In this paper a theory is presented of antiferromagnetic superconductors in which a spin-density wave (SDW) ordering with a wave vector Q may coexist with superconductivity. The effect of the antiferromagnetic molecular field h/sub Q/(T) on the Cooper pairing is studied, and it is shown that, below the magnetic transition temperature T/sub N/' the Bardeen-Cooper-Schruffer coupling parameter is reduced by a factor of (1-constsuch thatub Q/(T)epsilon/sub F/) due to the formation of energy gaps of SDW on the Fermi surface along Q and this reduction can explain the anomaly in the upper critical field H/sub c/2 just below T/sub N/ as observed in RMo/sub 6/S/sub 8/ (R=Gd, Tb, and Dy). Taking account of both the spin-orbit scattering and spin-fluctuation effect near T/sub N/ in addition to the effect of h/sub Q/(T), a theoretical calculation of the superconducting transition temperature T/sub c/ and H/sub c/2(T) is performed. Detailed quantitative comparisons between theory and experiments on H/sub c/2(T) are made with fairly good accord for the above three compounds. Some speculation is given to discuss the remaining descrepancies between theory and experiments and certain phenomena not yet explained by the theory.
National Bioenergy Center - Biochemical Platform Integration Project: Quarterly Update, Winter 2010
Schell, D.
2011-02-01
Winter 2011 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter. Issue topics: 33rd Symposium on Biotechnology for Fuels and Chemicals program topic areas; results from reactive membrane extraction of inhibitors from dilute-acid pretreated corn stover; list of 2010 task publications.
Biomass Program 2007 Program Peer Review - Biochemical and Products Platform Summary
none,
2009-10-27
This document discloses the comments provided by a review panel at the U.S. Department of Energy Office of the Biomass Program Peer Review held on November 15-16, 2007 in Baltimore, MD and the Biochemical and Products Platform Review held on August 7-9, 2007 in Denver, Colorado.
Maggi, F.M.; Riley, W.J.
2009-11-01
We present a mathematical treatment of the kinetic equations that describe isotopologue and isotopomer speciation and fractionation during enzyme-catalyzed biochemical reactions. These equations, presented here with the name GEBIK (general equations for biochemical isotope kinetics) and GEBIF (general equations for biochemical isotope fractionation), take into account microbial biomass and enzyme dynamics, reaction stoichiometry, isotope substitution number, and isotope location within each isotopologue and isotopomer. In addition to solving the complete GEBIK and GEBIF, we also present and discuss two approximations to the full solutions under the assumption of biomass-free and enzyme steady-state, and under the quasi-steady-state assumption as applied to the complexation rate. The complete and approximate approaches are applied to observations of biological denitrification in soils. Our analysis highlights that the full GEBIK and GEBIF provide a more accurate description of concentrations and isotopic compositions of substrates and products throughout the reaction than do the approximate forms. We demonstrate that the isotopic effects of a biochemical reaction depend, in the most general case, on substrate and complex concentrations and, therefore, the fractionation factor is a function of time. We also demonstrate that inverse isotopic effects can occur for values of the fractionation factor smaller than 1, and that reactions that do not discriminate isotopes do not necessarily imply a fractionation factor equal to 1.
Schell, D. J.
2011-04-01
Spring 2011 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter. Issue topics: 33rd Symposium on Biotechnology for Fuels and Chemicals program sessions and special topic sessions; assessment of waste water treatment needs; and an update on new arabinose-to-ethanol fermenting Zymomonas mobilis strains.
Not Available
2011-09-01
Summer 2011 issue of the National Bioenergy Center Biochemical Platform Integration Project quarterly update. Issue topics: evaluating new analytical techniques for measuring soluble sugars in the liquid portion of biomass hydrolysates, and measurement of the fraction of insoluble solids in biomass slurries.
Biochemical Production of Ethanol from Corn Stover: 2007 State of Technology Model
Aden, Andy
2008-05-01
Since 2001, NREL has kept track of technical research progress in the biochemical process through what are known as “State of Technology” (SOT) assessments. The purpose of this report is to update the FY 2005 SOT model with the latest research results from the past two years.
Schell, D.
2010-07-01
April-June, 2010 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter. Issue topics: understanding performance of alternative process configurations for producing ethanol from biomass; investigating Karl Fischer Titration for measuring water content of pretreated biomass slurries.
MBI Biorefinery: Corn to Biomass, Ethanol to Biochemicals and Biomaterials
2006-02-17
The project is a continuation of DOE-funded work (FY02 and FY03) that has focused on the development of the ammonia fiber explosion (AFEX) pretreatment technology, fermentation production of succinic acid and new processes and products to enhance dry mill profitability. The primary objective for work beginning in April 2004 and ending in November 2005 is focus on the key issues related to the: (1) design, costing and construction plan for a pilot AFEX pretreatment system, formation of a stakeholder development team to assist in the planning and design of a biorefinery pilot plant, continued evaluation of corn fractionation technologies, corn oil extraction, AFEX treatment of corn fiber/DDGs; (2) development of a process to fractionate AFEX-treated corn fiber and corn stover--cellulose and hemicellulose fractionation and sugar recovery; and (3) development of a scalable batch succinic acid production process at 500 L at or below $.42/lb, a laboratory scale fed-batch process for succinic acid production at or below $.40/lb, a recovery process for succinic acid that reduces the cost of succinic acid by $.02/lb and the development of an acid tolerant succinic acid production strain at lab scale (last objective not to be completed during this project time period).
Prequantum Classical Statistical Field Theory: Fundamentals
Khrennikov, Andrei
2011-03-28
We present fundamentals of a prequantum model with hidden variables of the classical field type. In some sense this is the comeback of classical wave mechanics. Our approach also can be considered as incorporation of quantum mechanics into classical signal theory. All quantum averages (including correlations of entangled systems) can be represented as classical signal averages and correlations.
Rudolph A. Marcus and His Theory of Electron Transfer Reactions
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Rudolph A. Marcus and His Theory of Electron Transfer Reactions Resources with Additional Information * Interviews * Marcus Theory Rudolph A. Marcus Courtesy of Brookhaven National Laboratory Rudolph A. Marcus was awarded the 1992 Nobel Prize in Chemistry "for his contributions to the theory of electron transfer reactions in chemical systems". 'According to Chemistry Chairman Norman Sutin, some of the early definitive tests of Marcus's theoretical work were done ... at [Brookhaven
Leon Cooper, Cooper Pairs, and the BCS Theory
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Leon Cooper, Cooper Pairs, and the BCS Theory Resources with Additional Information Leon Cooper Courtesy of Brown University "In 1972 [Leon Cooper] received the Nobel Prize in Physics with J. Bardeen and J. R. Schrieffer, for his studies on the theory of superconductivity which was completed while still in his 20s. His concept of Cooper pairs forms the basis of the BCS theory. ... Professor Cooper is cofounder ... of Nestor, Inc., an industry leader in applying neural-network systems to
Superspace version of BF theories
Aidaoui, A.; Tahiri, M.
2012-06-27
The BF theory is presented in a superspace formalism. This permits us to see that the necessary fields of the quantized theory enlarged with auxiliary fields naturally occur and lead to a BRST-VSUY exact quantum action.
Transition state theory for laser-driven reactions
Kawai, Shinnosuke; Bandrauk, Andre D.; Jaffe, Charles; Bartsch, Thomas; Palacian, Jesus; Uzer, T.
2007-04-28
Recent developments in transition state theory brought about by dynamical systems theory are extended to time-dependent systems such as laser-driven reactions. Using time-dependent normal form theory, the authors construct a reaction coordinate with regular dynamics inside the transition region. The conservation of the associated action enables one to extract time-dependent invariant manifolds that act as separatrices between reactive and nonreactive trajectories and thus make it possible to predict the ultimate fate of a trajectory. They illustrate the power of our approach on a driven Henon-Heiles system, which serves as a simple example of a reactive system with several open channels. The present generalization of transition state theory to driven systems will allow one to study processes such as the control of chemical reactions through laser pulses.
Biochemical changes in blood components after lethal doses of radiation. Final report Oct 80-Sep 81
Magro, A.M.
1982-10-01
Nonpeptide, peptide, and protein blood components were measured postirradiation in Wistar rats to investigate biochemical changes that might be related to or form the basis of radiation-induced emesis. The rats were irradiated with lethal doses of radiation, and blood components were analyzed at various times postirradiation. The blood-component levels were compared to those of nonirradiated controls to determine if any significant changes occurred due to the radiation.
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
III. NUCLEAR THEORY Microscopic Description of Excitation of Isoscalar Giant Dipole Resonance in 28Si and 208Pb A. Kolomiets, O. Pochivalov and S. Shlomo Microscopic Description of Excitation of Isoscalar Giant Quadrupole Resonances in 28Si, 40Ca, 58Ni, and 116Sn by Inelastic Scattering of 240 MeV α-particles A. Kolomiets, O. Pochivalov and S. Shlomo Microscopic Description of Excitation of Isoscalar Giant Monopole Resonance in 58Ni by Inelastic Scattering of 240 MeV α-particles A. Kolomiets,
Geometric Gyrokinetic Theory for Edge Plasma
Qin, H; Cohen, R H; Nevins, W M; Xu, X Q
2007-01-18
It turns out that gyrokinetic theory can be geometrically formulated as special cases of a geometrically generalized Vlasov-Maxwell system. It is proposed that the phase space of the spacetime is a 7-dimensional fiber bundle P over the 4-dimensional spacetime M, and that a Poincare-Cartan-Einstein 1-form {gamma} on the 7-dimensional phase space determines particles worldlines in the phase space. Through Liouville 6-form {Omega} and fiber integral, the 1-form {gamma} also uniquely defines a geometrically generalized Vlasov-Maxwell system as a field theory for the collective electromagnetic field. The geometric gyrokinetic theory is then developed as a special case of the geometrically generalized Vlasov-Maxwell system. In its most general form, gyrokinetic theory is about a symmetry, called gyro-symmetry, for magnetized plasmas, and the 1-form {gamma} again uniquely defines the gyro-symmetry. The objective is to decouple the gyro-phase dynamics from the rest of particle dynamics by finding the gyro-symmetry in {gamma}. Compared with other methods of deriving the gyrokinetic equations, the advantage of the geometric approach is that it allows any approximation based on mathematical simplification or physical intuition to be made at the 1-form level, and yet the field theories still have the desirable exact conservation properties such as phase space volume conservation and energy-momentum conservation if the 1-form does not depend on the spacetime coordinate explicitly. A set of generalized gyrokinetic equations valid for the edge plasmas is then derived using this geometric method. This formalism allows large-amplitude, time-dependent background electromagnetic fields to be developed fully nonlinearly in addition to small-amplitude, short-wavelength electromagnetic perturbations. The fact that we adopted the geometric method in the present study does not necessarily imply that the major results reported here can not be achieved using classical methods. What the
Radiation damping in Einstein-aether theory
Foster, Brendan Z.
2006-05-15
This work concerns the loss of energy of a material system due to gravitational radiation in Einstein-aether theory - an alternative theory of gravity in which the metric couples to a dynamical, timelike, unit-norm vector field. Derived to lowest post-Newtonian order are wave forms for the metric and vector fields far from a nearly Newtonian system and the rate of energy radiated by the system. The expressions depend on the quadrupole moment of the source, as in standard general relativity, but also contain monopolar and dipolar terms. There exists a one-parameter family of Einstein-aether theories for which only the quadrupolar contribution is present, and for which the expression for the damping rate is identical to that of general relativity to the order worked to here. This family cannot yet be declared observationally viable, since effects due to the strong internal fields of bodies in the actual systems used to test the damping rate have not yet been determined.
Raby, S.; Walker, T.; Babu, K.S.; Baer, H.; Balantekin, A.B.; Barger, V.; Berezhiani, Z.; de Gouvea, A.; Dermisek, R.; Dolgov, A.; Fileviez Perez, P.; Gabadadze, G.; Gal, A.; Gondolo, P.; Haxton, W.; Kamyshkov, Y.; Kayser, B.; Kearns, E.; Kopeliovich, B.; Lande, K.; Marfatia, D.; /Kansas U. /Maryland U. /Northeastern U. /UC, Berkeley /LBL, Berkeley /Minnesota U. /SLAC /UC, Santa Cruz /SUNY, Stony Brook /Oklahoma State U. /Iowa State U. /Carnegie Mellon U.
2011-11-14
The scientific case for a Deep Underground Science and Engineering Laboratory [DUSEL] located at the Homestake mine in Lead, South Dakota is exceptional. The site of this future laboratory already claims a discovery for the detection of solar neutrinos, leading to a Nobel Prize for Ray Davis. Moreover this work provided the first step to our present understanding of solar neutrino oscillations and a chink in the armor of the Standard Model of particle physics. We now know, from several experiments located in deep underground experimental laboratories around the world, that neutrinos have mass and even more importantly this mass appears to fit into the framework of theories which unify all the known forces of nature, i.e. the strong, weak, electromagnetic and gravitational. Similarly, DUSEL can forge forward in the discovery of new realms of nature, housing six fundamental experiments that will test the frontiers of our knowledge: (1) Searching for nucleon decay (the decay of protons and neutrons predicted by grand unified theories of nature); (2) Searching for neutrino oscillations and CP violation by detecting neutrinos produced at a neutrino source (possibly located at Brookhaven National Laboratory and/or Fermi National Laboratory); (3) Searching for astrophysical neutrinos originating from the sun, from cosmic rays hitting the upper atmosphere or from other astrophysical sources, such a supernovae; (4) Searching for dark matter particles (the type of matter which does not interact electromagnetically, yet provides 24% of the mass of the Universe); (5) Looking for the rare process known as neutrino-less double beta decay which is predicted by most theories of neutrino mass and allows two neutrons in a nucleus to spontaneously change into two protons and two electrons; and (6) Searching for the rare process of neutron- anti-neutron oscillations, which would establish violation of baryon number symmetry. A large megaton water Cherenkov detector for neutrinos and
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Anand, M.; Rajagopal, K.; Rajagopal, K. R.
2003-01-01
Multiple interacting mechanisms control the formation and dissolution of clots to maintain blood in a state of delicate balance. In addition to a myriad of biochemical reactions, rheological factors also play a crucial role in modulating the response of blood to external stimuli. To date, a comprehensive model for clot formation and dissolution, that takes into account the biochemical, medical and rheological factors, has not been put into place, the existing models emphasizing either one or the other of the factors. In this paper, after discussing the various biochemical, physiologic and rheological factors at some length, we develop a modelmore » for clot formation and dissolution that incorporates many of the relevant crucial factors that have a bearing on the problem. The model, though just a first step towards understanding a complex phenomenon, goes further than previous models in integrating the biochemical, physiologic and rheological factors that come into play.« less
Sheldon Glashow, the Electroweak Theory, and the Grand Unified Theory
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Sheldon Glashow and the Electroweak Theory Resources with Additional Information Sheldon Glashow Courtesy AIP Emilio Segrè Visual Archives, Segrè Collection [Sheldon] 'Glashow shared the 1979 Nobel Prize for physics with Steven Weinberg and Abdus Salam for unifying the theories of weak and electromagnetic forces. The new "electroweak" theory underlies all of particle physics and provides a framework for understanding how the early universe evolved and how the chemical elements were
Gauge Theories of Vector Particles
DOE R&D Accomplishments [OSTI]
Glashow, S. L.; Gell-Mann, M.
1961-04-24
The possibility of generalizing the Yang-Mills trick is examined. Thus we seek theories of vector bosons invariant under continuous groups of coordinate-dependent linear transformations. All such theories may be expressed as superpositions of certain "simple" theories; we show that each "simple theory is associated with a simple Lie algebra. We may introduce mass terms for the vector bosons at the price of destroying the gauge-invariance for coordinate-dependent gauge functions. The theories corresponding to three particular simple Lie algebras - those which admit precisely two commuting quantum numbers - are examined in some detail as examples. One of them might play a role in the physics of the strong interactions if there is an underlying super-symmetry, transcending charge independence, that is badly broken. The intermediate vector boson theory of weak interactions is discussed also. The so-called "schizon" model cannot be made to conform to the requirements of partial gauge-invariance.
Deconfinement in Yang-Mills Theory through Toroidal Compactification
Simic, Dusan; Unsal, Mithat; /Stanford U., Phys. Dept. /SLAC
2011-08-12
We introduce field theory techniques through which the deconfinement transition of four-dimensional Yang-Mills theory can be moved to a semi-classical domain where it becomes calculable using two-dimensional field theory. We achieve this through a double-trace deformation of toroidally compactified Yang-Mills theory on R{sup 2} x S{sub L}{sup 1} x S{sub {beta}}{sup 1}. At large N, fixed-L, and arbitrary {beta}, the thermodynamics of the deformed theory is equivalent to that of ordinary Yang-Mills theory at leading order in the large N expansion. At fixed-N, small L and a range of {beta}, the deformed theory maps to a two-dimensional theory with electric and magnetic (order and disorder) perturbations, analogs of which appear in planar spin-systems and statistical physics. We show that in this regime the deconfinement transition is driven by the competition between electric and magnetic perturbations in this two-dimensional theory. This appears to support the scenario proposed by Liao and Shuryak regarding the magnetic component of the quark-gluon plasma at RHIC.
ALS Evidence Confirms Combustion Theory
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ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and...
Beyond the Standard Model Theory
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Beyond the Standard Model Theory Beyond the Standard Model Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email ...
Shafi, Qaisar; Barr, Steven; Gaisser, Thomas; Stanev, Todor
2015-03-31
1. Executive Summary (April 1, 2012 - March 31, 2015) Title: Particle Theory, Particle Astrophysics and Cosmology Qaisar Shafi University of Delaware (Principal Investigator) Stephen M. Barr, University of Delaware (Co-Principal Investigator) Thomas K. Gaisser, University of Delaware (Co-Principal Investigator) Todor Stanev, University of Delaware (Co-Principal Investigator) The proposed research was carried out at the Bartol Research included Professors Qaisar Shafi Stephen Barr, Thomas K. Gaisser, and Todor Stanev, two postdoctoral fellows (Ilia Gogoladze and Liucheng Wang), and several graduate students. Five students of Qaisar Shafi completed their PhD during the period August 2011 - August 2014. Measures of the group’s high caliber performance during the 2012-2015 funding cycle included pub- lications in excellent refereed journals, contributions to working groups as well as white papers, and conference activities, which together provide an exceptional record of both individual performance as well as overall strength. Another important indicator of success is the outstanding quality of the past and current cohort of graduate students. The PhD students under our supervision regularly win the top departmental and university awards, and their publications records show excellence both in terms of quality and quantity. The topics covered under this grant cover the frontline research areas in today’s High Energy Theory & Phenomenology. For Professors Shafi and Barr they include LHC related topics including supersymmetry, collider physics, fl vor physics, dark matter physics, Higgs boson and seesaw physics, grand unifi and neutrino physics. The LHC two years ago discovered the Standard Model Higgs boson, thereby at least partially unlocking the secrets behind electroweak symmetry breaking. We remain optimistic that new and exciting physics will be found at LHC 14, which explain our focus on physics beyond the Standard Model. Professors Shafi continued his
Aspirin and Statin Nonuse Associated With Early Biochemical Failure After Prostate Radiation Therapy
Zaorsky, Nicholas G.; Buyyounouski, Mark K.; Li, Tianyu; Horwitz, Eric M.
2012-09-01
Purpose: To present the largest retrospective series investigating the effect of aspirin and statins, which are hypothesized to have antineoplastic properties, on biochemical failure (nadir plus 2 ng/mL) after prostate radiation therapy (RT). Methods and Materials: Between 1989 and 2006, 2051 men with clinically localized prostate cancer received definitive RT alone (median dose, 76 Gy). The rates of aspirin use and statin use (defined as any use at the time of RT or during follow-up) were 36% and 34%, respectively. The primary endpoint of the study was an interval to biochemical failure (IBF) of less than 18 months, which has been shown to be the single strongest predictor of distant metastasis, prostate cancer survival, and overall survival after RT. Patient demographic characteristics and tumor staging factors were assessed with regard to associations with the endpoint. Univariate analysis was performed with the {chi}{sup 2} test for categorical variables and the Wilcoxon test for continuous variables. Multivariable analysis was performed with a multiple logistic regression. Results: The median follow-up was 75 months. Univariate analysis showed that an IBF of less than 18 months was associated with aspirin nonuse (P<.0001), statin nonuse (P<.0001), anticoagulant nonuse (P=.0006), cardiovascular disease (P=.0008), and prostate-specific antigen (continuous) (P=.008) but not with Gleason score, age, RT dose, or T stage. On multivariate analysis, only aspirin nonuse (P=.0012; odds ratio, 2.052 [95% confidence interval, 1.328-3.172]) and statin nonuse (P=.0002; odds ratio, 2.465 [95% confidence interval, 1.529-3.974]) were associated with an IBF of less than 18 months. Conclusions: In patients who received RT for prostate cancer, aspirin or statin nonuse was associated with early biochemical failure, a harbinger of distant metastasis and death. Further study is needed to confirm these findings and to determine the optimal dosing and schedule, as well as the relative
Techno-Economic Analysis of Bioconversion of Methane into Biofuel and Biochemical (Poster)
Fei, Q.; Tao, L.; Pienkos, P .T.; Guarnieri, M.; Palou-Rivera, I.
2014-10-01
In light of the relatively low price of natural gas and increasing demands of liquid transportation fuels and high-value chemicals, attention has begun to turn to novel biocatalyst for conversion of methane (CH4) into biofuels and biochemicals [1]. A techno-economic analysis (TEA) was performed for an integrated biorefinery process using biological conversion of methane, such as carbon yield, process efficiency, productivity (both lipid and acid), natural gas and other raw material prices, etc. This analysis is aimed to identify research challenges as well provide guidance for technology development.
Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo
Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.
2014-10-01
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, a finding in stark contrast to DAC data.
Neoclassical Theory and Its Applications
Shaing, Ker-Chung
2015-11-20
The grant entitled Neoclassical Theory and Its Applications started on January 15 2001 and ended on April 14 2015. The main goal of the project is to develop neoclassical theory to understand tokamak physics, and employ it to model current experimental observations and future thermonuclear fusion reactors. The PI had published more than 50 papers in refereed journals during the funding period.
On the Condensed Matter Analog of Baryon Chiral Perturbation Theory
Bruegger, C.; Moser, M.; Wiese, U.-J.; Hofmann, C. P.; Kaempfer, F.; Pepe, M.
2009-04-20
It is shown that baryon chiral perturbation theory, i.e., the low-energy effective theory for pions and nucleons in quantum chromodynamics, has its condensed matter analog: A low-energy effective theory describing magnons as well as holes (or electrons) doped into antiferromagnets. We briefly present a symmetry analysis of the Hubbard and t-J-type models, and review the construction of the leading terms in the effective Lagrangian. As a nontrivial application we study different phases of hole- and electron-doped antiferromagnets--in particular, we investigate whether a so-called spiral phase with an inhomogeneous staggered magnetization (order parameter) may be stable. We would like to emphasize that the effective theory is universal and makes model-independent predictions for a large class of systems, whereas the material-specific properties enter the effective theory only through the numerical values of a few low-energy parameters.
Geometric scalar theory of gravity
Novello, M.; Bittencourt, E.; Goulart, E.; Salim, J.M.; Toniato, J.D.; Moschella, U. E-mail: eduhsb@cbpf.br E-mail: egoulart@cbpf.br E-mail: toniato@cbpf.br
2013-06-01
We present a geometric scalar theory of gravity. Our proposal will be described using the ''background field method'' introduced by Gupta, Feynman, Deser and others as a field theory formulation of general relativity. We analyze previous criticisms against scalar gravity and show how the present proposal avoids these difficulties. This concerns not only the theoretical complaints but also those related to observations. In particular, we show that the widespread belief of the conjecture that the source of scalar gravity must be the trace of the energy-momentum tensor which is one of the main difficulties to couple gravity with electromagnetic phenomenon in previous models does not apply to our geometric scalar theory. From the very beginning this is not a special relativistic scalar gravity. The adjective ''geometric'' pinpoints its similarity with general relativity: this is a metric theory of gravity. Some consequences of this new scalar theory are explored.
Theory of Positron Annihilation in Helium-Filled Bubbles in Plutonium...
Office of Scientific and Technical Information (OSTI)
Theory of Positron Annihilation in Helium-Filled Bubbles in Plutonium Citation Details ... This method is capable of treating system cell sizes of several thousand atoms, allowing ...
Implausibility of the vibrational theory of olfaction
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Block, Eric; Ertem, Mehmed Z.; Jang, Seogjoo; Matsunami, Hiroaki; Sekharan, Sivakumar; Dethier, Berenice; Gundala, Sivaji; Pan, Yi; Li, Shengju; Li, Zhen; et al
2015-04-21
The vibrational theory of olfaction assumes that electron transfer occurs across odorants at the active sites of odorant receptors (ORs), serving as a sensitive measure of odorant vibrational frequencies, ultimately leading to olfactory perception. A previous study reported that human subjects differentiated hydrogen/deuterium isotopomers (isomers with isotopic atoms) of the musk compound cyclopentadecanone as evidence supporting the theory. Here, we find no evidence for such differentiation at the molecular level. In fact, we find that the human musk-recognizing receptor, OR5AN1, identified using a heterologous OR expression system and robustly responding to cyclopentadecanone and muscone, fails to distinguish isotopomers of thesemore » compounds in vitro. Furthermore, the mouse (methylthio)methanethiol (MTMT)-recognizing receptor, MOR244-3, and other selected human and mouse ORs, responded similarly to normal, deuterated, and ¹³C isotopomers of their respective ligands, paralleling our results with the musk receptor OR5AN1. These findings suggest that the proposed vibration theory does not apply to the human musk receptor OR5AN1, mouse thiol receptor MOR244-3, or other ORs examined. Also, contrary to the vibration theory predictions, muscone-d₃₀ lacks the 1,380-1,550 cm⁻¹ IR bands claimed to be essential for musk odor. Furthermore, our theoretical analysis shows that the proposed electron transfer mechanism of the vibrational frequencies of odorants could be easily suppressed by quantum effects of non-odorant molecular vibrational modes. As a result, these and other concerns about electron transfer at ORs, together with our extensive experimental data, argue against the plausibility of the vibration theory.« less
Implausibility of the vibrational theory of olfaction
Block, Eric; Ertem, Mehmed Z.; Jang, Seogjoo; Matsunami, Hiroaki; Sekharan, Sivakumar; Dethier, Berenice; Gundala, Sivaji; Pan, Yi; Li, Shengju; Li, Zhen; Lodge, Stephene N.; Ozbil, Mehmet; Jiang, Huihong; Penalba, Sonia Flores; Batista, Victor S.; Zhuang, Hanyi
2015-04-21
The vibrational theory of olfaction assumes that electron transfer occurs across odorants at the active sites of odorant receptors (ORs), serving as a sensitive measure of odorant vibrational frequencies, ultimately leading to olfactory perception. A previous study reported that human subjects differentiated hydrogen/deuterium isotopomers (isomers with isotopic atoms) of the musk compound cyclopentadecanone as evidence supporting the theory. Here, we find no evidence for such differentiation at the molecular level. In fact, we find that the human musk-recognizing receptor, OR5AN1, identified using a heterologous OR expression system and robustly responding to cyclopentadecanone and muscone, fails to distinguish isotopomers of these compounds in vitro. Furthermore, the mouse (methylthio)methanethiol (MTMT)-recognizing receptor, MOR244-3, and other selected human and mouse ORs, responded similarly to normal, deuterated, and ¹³C isotopomers of their respective ligands, paralleling our results with the musk receptor OR5AN1. These findings suggest that the proposed vibration theory does not apply to the human musk receptor OR5AN1, mouse thiol receptor MOR244-3, or other ORs examined. Also, contrary to the vibration theory predictions, muscone-d₃₀ lacks the 1,380-1,550 cm⁻¹ IR bands claimed to be essential for musk odor. Furthermore, our theoretical analysis shows that the proposed electron transfer mechanism of the vibrational frequencies of odorants could be easily suppressed by quantum effects of non-odorant molecular vibrational modes. As a result, these and other concerns about electron transfer at ORs, together with our extensive experimental data, argue against the plausibility of the vibration theory.
Quantum Field Theory & Gravity
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Quantum Field Theory & Gravity Quantum Field Theory & Gravity Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) 667-5657 Email Quantum Field Theory and Gravity at Los Alamos The HEP effort at Los Alamos in this area is actively pursing a number of questions in this area. What is the final state of complete gravitational collapse? What happens at the event horizon? What is dark energy? How did the
Theory, modeling and simulation: Annual report 1993
Dunning, T.H. Jr.; Garrett, B.C.
1994-07-01
Developing the knowledge base needed to address the environmental restoration issues of the US Department of Energy requires a fundamental understanding of molecules and their interactions in insolation and in liquids, on surfaces, and at interfaces. To meet these needs, the PNL has established the Environmental and Molecular Sciences Laboratory (EMSL) and will soon begin construction of a new, collaborative research facility devoted to advancing the understanding of environmental molecular science. Research in the Theory, Modeling, and Simulation program (TMS), which is one of seven research directorates in the EMSL, will play a critical role in understanding molecular processes important in restoring DOE`s research, development and production sites, including understanding the migration and reactions of contaminants in soils and groundwater, the development of separation process for isolation of pollutants, the development of improved materials for waste storage, understanding the enzymatic reactions involved in the biodegradation of contaminants, and understanding the interaction of hazardous chemicals with living organisms. The research objectives of the TMS program are to apply available techniques to study fundamental molecular processes involved in natural and contaminated systems; to extend current techniques to treat molecular systems of future importance and to develop techniques for addressing problems that are computationally intractable at present; to apply molecular modeling techniques to simulate molecular processes occurring in the multispecies, multiphase systems characteristic of natural and polluted environments; and to extend current molecular modeling techniques to treat complex molecular systems and to improve the reliability and accuracy of such simulations. The program contains three research activities: Molecular Theory/Modeling, Solid State Theory, and Biomolecular Modeling/Simulation. Extended abstracts are presented for 89 studies.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Berges, J.; Schlichting, S.; Boguslavski, K.; Venugopalan, R.
2015-11-05
In [Phys. Rev. Lett. 114, 061601 (2015)], we reported on a new universality class for longitudinally expanding systems, encompassing strongly correlated non-Abelian plasmas and N-component self-interacting scalar field theories. Using classical-statistical methods, we showed that these systems share the same self-similar scaling properties for a wide range of momenta in a limit where particles are weakly coupled but their occupancy is high. Here we significantly expand on our previous work and delineate two further self-similar regimes. One of these occurs in the deep infrared (IR) regime of very high occupancies, where the nonequilibrium dynamics leads to the formation of amore » Bose-Einstein condensate. The universal IR scaling exponents and the spectral index characterizing the isotropic IR distributions are described by an effective theory derived from a systematic large-N expansion at next-to-leading order. Remarkably, this effective theory can be cast as a vertex-resummed kinetic theory. The other novel self-similar regime occurs close to the hard physical scale of the theory, and sets in only at later times. In this study, we argue that the important role of the infrared dynamics ensures that key features of our results for scalar and gauge theories cannot be reproduced consistently in conventional kinetic theory frameworks.« less
Berges, J.; Schlichting, S.; Boguslavski, K.; Venugopalan, R.
2015-11-05
In [Phys. Rev. Lett. 114, 061601 (2015)], we reported on a new universality class for longitudinally expanding systems, encompassing strongly correlated non-Abelian plasmas and N-component self-interacting scalar field theories. Using classical-statistical methods, we showed that these systems share the same self-similar scaling properties for a wide range of momenta in a limit where particles are weakly coupled but their occupancy is high. Here we significantly expand on our previous work and delineate two further self-similar regimes. One of these occurs in the deep infrared (IR) regime of very high occupancies, where the nonequilibrium dynamics leads to the formation of a Bose-Einstein condensate. The universal IR scaling exponents and the spectral index characterizing the isotropic IR distributions are described by an effective theory derived from a systematic large-N expansion at next-to-leading order. Remarkably, this effective theory can be cast as a vertex-resummed kinetic theory. The other novel self-similar regime occurs close to the hard physical scale of the theory, and sets in only at later times. In this study, we argue that the important role of the infrared dynamics ensures that key features of our results for scalar and gauge theories cannot be reproduced consistently in conventional kinetic theory frameworks.
Fermilab | Science | Particle Physics | Theory
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Theory Chalkboard / blackboard with Questions for the Universe Theoretical physicists work to explain the way nature works at the smallest and largest levels, from the elementary particles that make up everything around us to the forces that influence the structure of entire galaxies. Physicists have discovered much about the way the universe works. Theorists' interpretation and synthesis of experimental results, research into quantum field theory, recognition of symmetries in nature, and
ALS Evidence Confirms Combustion Theory
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
ALS Evidence Confirms Combustion Theory ALS Evidence Confirms Combustion Theory Print Wednesday, 22 October 2014 11:43 Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In
Tewari, H.; Gill, S.T.; Pant, J.
1987-05-01
The contamination of natural waters by lead is mostly caused by a variety of anthropogenic activities related to increased mining operations and industrial uses of this metal. Adverse effects of lead poisoning in the fishes have been reported with references to both hematological and biochemical variables. The aim of present investigation was to study the effects of chronically administered sublethal levels of inorganic lead on the hematological and biochemical profiles of widely distributed freshwater fish, Barbus conchonius. The variables such as erythrocyte numbers, hemoglobin, hematocrit, mean corpuscular volume, blood glucose, glycogen in liver, skeletal muscles, and myocardium, and cholesterol in blood, liver, ovary, and testes were evaluated.
Proton mediated control of biochemical reactions with bioelectronic pH modulation
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Deng, Yingxin; Miyake, Takeo; Keene, Scott; Josberger, Erik E.; Rolandi, Marco
2016-04-07
In Nature, protons (H+) can mediate metabolic process through enzymatic reactions. Examples include glucose oxidation with glucose dehydrogenase to regulate blood glucose level, alcohol dissolution into carboxylic acid through alcohol dehydrogenase, and voltage-regulated H+ channels activating bioluminescence in firefly and jellyfish. Artificial devices that control H+ currents and H+ concentration (pH) are able to actively influence biochemical processes. Here, we demonstrate a biotransducer that monitors and actively regulates pH-responsive enzymatic reactions by monitoring and controlling the flow of H+ between PdHx contacts and solution. The present transducer records bistable pH modulation from an “enzymatic flip-flop” circuit that comprises glucose dehydrogenasemore » and alcohol dehydrogenase. Furthermore, the transducer also controls bioluminescence from firefly luciferase by affecting solution pH.« less
Biochemical process of low level radioactive liquid simulation waste containing detergent
Kundari, Noor Anis Putra, Sugili; Mukaromah, Umi
2015-12-29
Research of biochemical process of low level radioactive liquid waste containing detergent has been done. Thse organic liquid wastes are generated in nuclear facilities such as from laundry. The wastes that are cotegorized as hazard and poison materials are also radioactive. It must be treated properly by detoxification of the hazard and decontamination of the radionuclides to ensure that the disposal of the waste meets the requirement of standard quality of water. This research was intended to determine decontamination factor and separation efficiensies, its kinetics law, and to produce a supernatant that ensured the environmental quality standard. The radioactive element in the waste was thorium with activity of 5.10{sup −5} Ci/m{sup 3}. The radioactive liquid waste which were generated in simulation plant contains detergents that was further processed by aerobic biochemical process using SGB 103 bacteria in a batch reactor equipped with aerators. Two different concentration of samples were processed and analyzed for 212 hours and 183 hours respectively at a room temperature. The product of this process is a liquid phase called as supernatant and solid phase material called sludge. The chemical oxygen demand (COD), biological oxygen demand (BOD), suspended solid (SS), and its alpha activity were analyzed. The results show that the decontamination factor and the separation efficiency of the lower concentration samples are higher compared to the samples with high concentration. Regarding the decontamination factor, the result for 212 hours processing of waste with detergent concentration of 1.496 g/L was 3.496 times, whereas at the detergent concentration of 0.748 g/L was 15.305 times for 183 hours processing. In case of the separation efficiency, the results for both samples were 71.396% and 93.465% respectively. The Bacterial growth kinetics equation follow Monod’s model and the decreasing of COD and BOD were first order with the rate constant of 0
Physico-chemical and Bio-chemical Controls on Soil C Saturation Behavior
Six, Johan; Plante, Alain
2011-06-02
In this project, we tested through a multitude of lab and field experiments the concept of soil C stabilization and determined metrics for the level of C saturation across soils and soil organic matter fractions. The basic premise of the soil C saturation concept is that there is a maximum amount of C that can be stabilized within a soil, even when C input is further increased. In a first analysis, our results showed that linear regression models do not adequately predict maximal organic C stabilization by fine soil particles. Soil physical and chemical properties associated with soil clay mineralogy, such as specific surface area and organic C loading, should be incorporated into models for predicting maximal organic C stabilization. In a second analysis, we found significantly greater maximal C stabilization in the microaggregate-protected versus the non-microaggregate protected mineral fractions, which provides independent validation that microaggregation plays an important role in increasing the protection and stabilization of soil C leading to greater total soil C accumulation in these pools. In a third study, our results question the role of biochemical preference in mineral C stabilization and of the chemical recalcitrance of specific plant-derived compounds in non-protected soil C accumulation. Because C biochemical composition of slowly turning over mineral protected C pools does not change with C saturation, input C composition is unlikely to affect long-term C stabilization. Rather, C saturation and stabilization in soil is controlled only by the quantity of C input to the soil and the physical and chemical protection mechanisms at play in long-term C stabilization. In conclusion, we have further corroborated the concept of soil C saturation and elucidated several mechanisms underlying this soil C saturation.
Resilience: Theory and Application.
Carlson, J.L.; Haffenden, R.A.; Bassett, G.W.; Buehring, W.A.; Collins, M.J., III; Folga, S.M.; Petit, F.D.; Phillips, J.A.; Verner, D.R.; Whitfield, R.G.
2012-02-03
right and because of its implications for community/regional resilience, it is especially important to develop a sound methodology for assessing resilience at the asset/facility level. This objective will be accomplished by collecting data on four broadly defined groups of resilience-enhancing measures: preparedness, mitigation measures, response capabilities, and recovery mechanisms. Table ES-1 illustrates how the six components that define resilience are connected to the actions that enhance the capacity of an entity to be resilient. The relationships illustrated in Table ES-1 provide the framework for developing a survey instrument that will be used to elicit the information required to assess resilience at the asset/facility level. The resilience of a community/region is a function of the resilience of its subsystems, including its critical infrastructures, economy, civil society, governance (including emergency services), and supply chains/dependencies. The number and complexity of these subsystems will make the measurement of resilience more challenging as we move from individual assets/facilities to the community/regional level (where critical infrastructure resilience is only one component). Specific challenges include uncertainty about relationships (e.g., the composition of specific supply chains), data gaps, and time and budget constraints that prevent collection of all of the information needed to construct a comprehensive assessment of the resilience of a specific community or region. These challenges can be addressed, at least partially, by adopting a 'systems approach' to the assessment of resilience. In a systems approach, the extent to which the analysis addresses the resilience of the individual subsystems can vary. Specifically, high-level systems analysis can be used to identify the most important lower-level systems. In turn, within the most important lower-level systems, site assessment data should be collected only on the most critical asset
Theory of unidirectional spin heat conveyer
Adachi, Hiroto Maekawa, Sadamichi
2015-05-07
We theoretically investigate the unidirectional spin heat conveyer effect recently reported in the literature that emerges from the Damon-Eshbach spin wave on the surface of a magnetic material. We develop a simple phenomenological theory for heat transfer dynamics in a coupled system of phonons and the Damon-Eshbach spin wave, and demonstrate that there arises a direction-selective heat flow as a result of the competition between an isotropic heat diffusion by phonons and a unidirectional heat drift by the spin wave. The phenomenological approach can account for the asymmetric local temperature distribution observed in the experiment.
Thermoelectric Materials by Design, Computational Theory and...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
by Design, Computational Theory and Structure Thermoelectric Materials by Design, Computational Theory and Structure 2009 DOE Hydrogen Program and Vehicle Technologies Program...
The General Theory of Relativity - A
Office of Scientific and Technical Information (OSTI)
Einstein's special theory of relativity addressed the problem of the invariant speed of light in vacuum by showing the interrelationship of space and time. The general theory of ...
Optical Abelian lattice gauge theories
Tagliacozzo, L.; Celi, A.; Zamora, A.; Lewenstein, M.; ICREA-Institucio Catalana de Recerca i Estudis Avancats, 08010 Barcelona
2013-03-15
We discuss a general framework for the realization of a family of Abelian lattice gauge theories, i.e., link models or gauge magnets, in optical lattices. We analyze the properties of these models that make them suitable for quantum simulations. Within this class, we study in detail the phases of a U(1)-invariant lattice gauge theory in 2+1 dimensions, originally proposed by P. Orland. By using exact diagonalization, we extract the low-energy states for small lattices, up to 4 Multiplication-Sign 4. We confirm that the model has two phases, with the confined entangled one characterized by strings wrapping around the whole lattice. We explain how to study larger lattices by using either tensor network techniques or digital quantum simulations with Rydberg atoms loaded in optical lattices, where we discuss in detail a protocol for the preparation of the ground-state. We propose two key experimental tests that can be used as smoking gun of the proper implementation of a gauge theory in optical lattices. These tests consist in verifying the absence of spontaneous (gauge) symmetry breaking of the ground-state and the presence of charge confinement. We also comment on the relation between standard compact U(1) lattice gauge theory and the model considered in this paper. - Highlights: Black-Right-Pointing-Pointer We study the quantum simulation of dynamical gauge theories in optical lattices. Black-Right-Pointing-Pointer We focus on digital simulation of abelian lattice gauge theory. Black-Right-Pointing-Pointer We rediscover and discuss the puzzling phase diagram of gauge magnets. Black-Right-Pointing-Pointer We detail the protocol for time evolution and ground-state preparation in any phase. Black-Right-Pointing-Pointer We provide two experimental tests to validate gauge theory quantum simulators.
Phelps, Michael E.
2009-09-01
for radiochemistry (macro to micro levels), biochemistry and biology to imaging principles, tracer kinetics, pharmacokinetics and biochemical assays. New generations of radiochemists will be immersed in the biochemistry and biology for which their labeled probes are being developed for assays of these processes. In this program engineers and radio-chemists integrate the principles of microfluidics and radiolabeling along with proper system design and chemistry rule sets to yield Synthesizers enabling biological and pharmaceutical scientists to develop diverse arrays of probes to pursue their interests. This progression would allow also radiochemists to focus on the further evolution of rapid, high yield synthetic reactions with new enabling technologies, rather than everyday production of radiotracers that should be done by technologists. The invention of integrated circuits in electronics established a platform technology that allowed an evolution of ideas and applications far beyond what could have been imagined at the beginning. Rather than provide a technology for the solution to a single problem, it is hoped that microfluidic radiochemistry will be an enabling platform technology for others to solve many problems. As part of this objective, another program goal is to commercialize the technologies that come from this work so that they can be provided to others who wish to use it.
Alonso, J.R.
1995-05-01
Radiation therapy with ``hadrons`` (protons, neutrons, pions, ions) has accrued a 55-year track record, with by now over 30,000 patients having received treatments with one of these particles. Very good, and in some cases spectacular results are leading to growth in the field in specific well-defined directions. The most noted contributor to success has been the ability to better define and control the radiation field produced with these particles, to increase the dose delivered to the treatment volume while achieving a high degree of sparing of normal tissue. An additional benefit is the highly-ionizing, character of certain beams, leading to creater cell-killing potential for tumor lines that have historically been very resistant to radiation treatments. Until recently these treatments have been delivered in laboratories and research centers whose primary, or original mission was physics research. With maturity in the field has come both the desire to provide beam facilities more accessible to the clinical setting, of a hospital, as well as achieving, highly-efficient, reliable and economical accelerator and beam-delivery systems that can make maximum advantage of the physical characteristics of these particle beams. Considerable work in technology development is now leading, to the implementation of many of these ideas, and a new generation of clinically-oriented facilities is beginning to appear. We will discuss both the physical, clinical and technological considerations that are driving these designs, as well as highlighting, specific examples of new facilities that are either now treating, patients or that will be doing so in the near future.
Ghirardi, M.; Svedruzic, D.
2013-07-01
The proposed research attempted to identify novel biochemical catalysts, catalyst support materials, high-efficiency electron transfer agents between catalyst active sites and electrodes, and solid-phase electrolytes in order to maximize the current density of biochemical fuel cells that utilize various alcohols as substrates.
Double field theory inspired cosmology
Wu, Houwen; Yang, Haitang E-mail: hyanga@scu.edu.cn
2014-07-01
Double field theory proposes a generalized spacetime action possessing manifest T-duality on the level of component fields. We calculate the cosmological solutions of double field theory with vanishing Kalb-Ramond field. It turns out that double field theory provides a more consistent way to construct cosmological solutions than the standard string cosmology. We construct solutions for vanishing and non-vanishing symmetry preserving dilaton potentials. The solutions assemble the pre- and post-big bang evolutions in one single line element. Our results show a smooth evolution from an anisotropic early stage to an isotropic phase without any special initial conditions in contrast to previous models. In addition, we demonstrate that the contraction of the dual space automatically leads to both an inflation phase and a decelerated expansion of the ordinary space during different evolution stages.
Plasma Confinement Theory and Modeling
David W. Ross
2003-03-31
OAK-B188 The FRC Theory Program has for years been devoted to understanding tokamak confinement through the comparison of experimental data with theory and theoretical models. This work supported the FRC Experimental Program on TEXT and TEXT-U, especially in the interpretation of fluctuation data and its relation to transport. In recent years, the experimentalists have been conducting turbulence measurements on DIII-D and are preparing to do so on ALCATOR C-MOD. The Theory Group collaborated in these studies by means of turbulence simulation. We also broadened our effort to participate in the National Transport Code Collaboration (NTCC) and the National Compact Stellarator Program. Our purpose has been both to participate more fully in the fusion program generally and to collaborate with FRC experimental programs on existing or new machines.
Geometry, topology, and string theory
Varadarajan, Uday
2003-07-10
A variety of scenarios are considered which shed light upon the uses and limitations of classical geometric and topological notions in string theory. The primary focus is on situations in which D-brane or string probes of a given classical space-time see the geometry quite differently than one might naively expect. In particular, situations in which extra dimensions, non-commutative geometries as well as other non-local structures emerge are explored in detail. Further, a preliminary exploration of such issues in Lorentzian space-times with non-trivial causal structures within string theory is initiated.
Lattice cluster theory for dense, thin polymer films
Freed, Karl F.
2015-04-07
While the application of the lattice cluster theory (LCT) to study the miscibility of polymer blends has greatly expanded our understanding of the monomer scale molecular details influencing miscibility, the corresponding theory for inhomogeneous systems has not yet emerged because of considerable technical difficulties and much greater complexity. Here, we present a general formulation enabling the extension of the LCT to describe the thermodynamic properties of dense, thin polymer films using a high dimension, high temperature expansion. Whereas the leading order of the LCT for bulk polymer systems is essentially simple Flory-Huggins theory, the highly non-trivial leading order inhomogeneous LCT (ILCT) for a film with L layers already involves the numerical solution of 3(L − 1) coupled, highly nonlinear equations for the various density profiles in the film. The new theory incorporates the essential “transport” constraints of Helfand and focuses on the strict imposition of excluded volume constraints, appropriate to dense polymer systems, rather than the maintenance of chain connectivity as appropriate for lower densities and as implemented in self-consistent theories of polymer adsorption at interfaces. The ILCT is illustrated by presenting examples of the computed profiles of the density, the parallel and perpendicular bonds, and the chain ends for free standing and supported films as a function of average film density, chain length, temperature, interaction with support, and chain stiffness. The results generally agree with expected general trends.
Herbert, Christopher; Liu, Mitchell; Tyldesley, Scott; Morris, W. James; Joffres, Michel; Khaira, Mandip; Kwan, Winkle; Moiseenko, Vitali; Pickles, Thomas
2012-05-01
Purpose: To identify subgroups of patients with carcinoma of the prostate treated with radical radiotherapy that have improved overall survival when disease is biochemically controlled. Methods and Materials: A cohort of 1,060 prostate cancer patients treated with radical radiotherapy was divided into nine subgroups based on National Comprehensive Cancer Network risk category and estimated 10-year overall survival (eOS 10y) derived from the age adjusted Charlson Comorbidity Index. Patients with and without biochemical control were compared with respect to overall survival. Actuarial estimates of overall survival were calculated using the Kaplan-Meier method. Univariate and multivariate Cox proportional hazards models were used for analysis of overall survival. Results: Median follow-up was 125 months (range, 51-176 months). Only the subgroups with high or intermediate risk disease and an eOS 10y of >90% had a statistically significantly improved overall survival when prostate cancer was biochemically controlled. In all other groups, biochemical control made no significant difference to overall survival. In the subgroup with high-risk disease and eOS 10y >90%, actuarial overall survival was 86.3% (95% confidence interval [CI] 78.5%-94.1%) and 62.1% (95% CI 52.9%-71.3%) for patients with biochemical control and biochemical relapse respectively (p = 0.002). In the intermediate risk group with eOS >90%, actuarial overall survival was 95.3% (95% CI 89.0%-100%) and 79.8% (95% CI 68.0%-91.6%) for biochemically controlled and biochemically relapsed patients (p = 0.033). On multivariate analysis, National Comprehensive Cancer Network risk group (p = 0.005), biochemical control (p = 0.033) and eOS 10y (p < 0.001) were statistically significant. Conclusion: Biochemical control translates into improved overall survival in patients with high or intermediate risk disease and an estimated 10-year overall survival of >90%.
Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.
2014-10-01
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, amore » finding in stark contrast to DAC data.« less
Gavin, S.
1994-09-01
Can we study hot QCD using nuclear collisions? Can we learn about metallic hydrogen from the impact of comet Shoemaker-Levy 9 on Jupiter? The answer to both questions may surprise you! I summarize progress in relativistic heavy ion theory reported at DPF `94 in the parallel sessions.
Asymptotically Free Gauge Theories. I
DOE R&D Accomplishments [OSTI]
Wilczek, Frank; Gross, David J.
1973-07-01
Asymptotically free gauge theories of the strong interactions are constructed and analyzed. The reasons for doing this are recounted, including a review of renormalization group techniques and their application to scaling phenomena. The renormalization group equations are derived for Yang-Mills theories. The parameters that enter into the equations are calculated to lowest order and it is shown that these theories are asymptotically free. More specifically the effective coupling constant, which determines the ultraviolet behavior of the theory, vanishes for large space-like momenta. Fermions are incorporated and the construction of realistic models is discussed. We propose that the strong interactions be mediated by a "color" gauge group which commutes with SU(3)xSU(3). The problem of symmetry breaking is discussed. It appears likely that this would have a dynamical origin. It is suggested that the gauge symmetry might not be broken, and that the severe infrared singularities prevent the occurrence of non-color singlet physical states. The deep inelastic structure functions, as well as the electron position total annihilation cross section are analyzed. Scaling obtains up to calculable logarithmic corrections, and the naive lightcone or parton model results follow. The problems of incorporating scalar mesons and breaking the symmetry by the Higgs mechanism are explained in detail.
Plasma theory and simulation research
Birdsall, C.K.
1989-01-01
Our research group uses both theory and simulation as tools in order to increase the understanding of instabilities, heating, diffusion, transport and other phenomena in plasmas. We also work on the improvement of simulation, both theoretically and practically. Our focus has been more and more on the plasma edge (the sheath''), interactions with boundaries, leading to simulations of whole devices (someday a numerical tokamak).
Moriond Electroweak 2006: Theory summary
Lykken, Joseph D.; /Fermilab
2006-07-01
A concise look at the big picture of particle physics, including the status of the Standard Model, neutrinos, supersymmetry, extra dimensions and cosmology. Based upon the theoretical summary presented at the XLIst Rencontres de Moriond on Electroweak Interactions and Unified Theories, La Thuile, 11-18 March 2006.
Membrane process designs in the recovery of bio-fuels and bio-chemicals
Leeper, S.A.
1990-01-01
In this presentation, the emerging membrane unit operations and process designs that can be used in recovery of fuels and organic chemicals produced via bioconversion are briefly summarized. Product recovery costs are a major barrier to increased use of bioconversion for the production of fuels and chemicals. The integration of developing membrane unit operations into product recovery schemes may reduce process energy requirements and cost. Membrane unit operations that are used or studied in recovery of bio-fuels and organic chemicals include pervaporation (PV), vapor permeation (VPe), reverse osmosis (RO), membrane extraction, and electrodialysis (ED). Although it can be argued that ultrafiltration (UF) is used to purify bio-fuels and bio-chemicals, UF is not included in this survey for two reasons: (1) the primary uses of UF in bioprocessing are to clarify fermentation broth and to retain cells/enzymes in bioreactors and (2) the literature on UF in biotechnology is expansive. Products of bioconversion for which data are compiled include ethanol, acetone, butanol, glycerol, isopropanol, ethyl acetate, fusel oils, acetaldehyde, acetic acid, butyric acid, citric acid, propionic acid, succinic acid, and tartaric acid. 13 refs.
Bogner, J.E.; Rose, C.; Piorkowski, R.
1989-01-01
Modified Biochemical Methane Potential (BMP) assays were used to assess biogas production potential of solid landfill samples. In landfill samples with visible soil content, moisture addition alone was generally as effective at stimulating biogas production as the addition of a comprehensive nutrient media. In a variety of samples from humid and semiarid landfills, addition of an aqueous nutrient media was the most effective stimulant for biogas production; however, moisture addition was almost as effective for most samples, suggesting that water addition would be the most cost-effective field approach. Onset of methanogenesis was slower in fresh refuse samples (even when inoculated with anaerobic digester sludge) than in landfill samples, indicating that the soil into which materials are landfilled is a major source of microorganisms. High volatile solids loading in fresh refuse and landfill assays retarded methanogenesis. A comparison of anaerobic and aerobic sample handling techniques showed no significant differences with regard to onset of methanogenesis and total gas production. The technique shows initial promise with regard to replication and reproducibility of results and could be a meaningful addition to landfill site evaluations where commercial gas recovery is anticipated. The BMP technique could also be adapted to assess anaerobic biodegradability of other solid waste materials for conventional anaerobic digestion applications. 9 refs., 6 figs., 2 tabs.
Monolithic piezoelectric sensor (MPS) for sensing chemical, biochemical and physical measurands
Andle, Jeffrey C.; Lec, Ryszard M.
2000-01-01
A piezoelectric sensor and assembly for measuring chemical, biochemical and physical measurands is disclosed. The piezoelectric sensor comprises a piezoelectric material, preferably a crystal, a common metal layer attached to the top surface of the piezoelectric crystal, and a pair of independent resonators placed in close proximity on the piezoelectric crystal such that an efficacious portion of acoustic energy couples between the resonators. The first independent resonator serves as an input port through which an input signal is converted into mechanical energy within the sensor and the second independent resonator serves an output port through which a filtered replica of the input signal is detected as an electrical signal. Both a time delay and an attenuation at a given frequency between the input signal and the filtered replica may be measured as a sensor output. The sensor may be integrated into an assembly with a series feedback oscillator and a radio frequency amplifier to process the desired sensor output. In the preferred embodiment of the invention, a selective film is disposed upon the grounded metal layer of the sensor and the resonators are encapsulated to isolate them from the measuring environment. In an alternative embodiment of the invention, more than two resonators are used in order to increase the resolution of the sensor.
(Bio)Chemical Tailoring of Biogenic 3-D Nanopatterned Templates with Energy-Relevant Functionalities
Sandhage, Kenneth H; Kroger, Nils
2014-09-08
The overall aim of this research has been to obtain fundamental understanding of (bio)chemical methodologies that will enable utilization of the unique 3-D nanopatterned architectures naturally produced by diatoms for the syntheses of advanced functional materials attractive for applications in energy harvesting/conversion and storage. This research has been conducted in three thrusts: Thrust 1 (In vivo immobilization of proteins in diatom biosilica) is directed towards elucidating the fundamental mechanism(s) underlying the cellular processes of in vivo immobilization of proteins in diatom silica. Thrust 2 (Shape-preserving reactive conversion of diatom biosilica into porous, high-surface area inorganic replicas) is aimed at understanding the fundamental mechanisms of shape preservation and nanostructural evolution associated with the reactive conversion and/or coating-based conversion of diatom biosilica templates into porous inorganic replicas. Thrust 3 (Immobilization of energy-relevant enzymes in diatom biosilica and onto diatom biosilica-derived inorganic replicas) involves use of the results from both Thrust 1 and 2 to develop strategies for in vivo and in vitro immobilization of enzymes in/on diatom biosilica and diatom biosilica-derived inorganic replicas, respectively. This Final Report describes progress achieved in all 3 of these thrusts.
Gaddy, John; Heitmann, Tom; Montfrooij, Wouter
2014-05-07
The onset of ordering in quantum critical systems is characterized by a competition between the Kondo shielding of magnetic moments and the ordering of these moments. We show how a distribution of Kondo shielding temperaturesresulting from chemical dopingleads to critical behavior whose main characteristics are given by percolation physics. With the aid of Monte Carlo computer simulations, we are able to infer the low temperature part of the distribution of shielding temperatures in heavily doped quantum critical Ce(Ru{sub 0.24}Fe{sub 0.76}){sub 2}Ge{sub 2}. Based on this distribution, we show that the ordering dynamicssuch as the growth of the correlation length upon coolingcan be understood by the spawning of magnetic clusters. Our findings explain why the search for universal exponents in quantum critical systems has been unsuccessful: the underlying percolation network associated with the chemical doping of quantum critical systems has to be incorporated in the modeling of these quantum critical systems.
Vortex operators in gauge field theories
Polchinski, J.
1980-07-01
Several related aspects of the 't Hooft vortex operator are studied. The current picture of the vacuum of quantum chromodynamics, the idea of dual field theories, and the idea of the vortex operator are reviewed first. The Abelian vortex operator written in terms of elementary fields and the calculation of its Green's functions are considered. A two-dimensional solvable model of a Dirac string is presented. The expression of the Green's functions more neatly in terms of Wu and Yang's geometrical idea of sections is addressed. The renormalization of the Green's functions of two kinds of Abelian looplike operators, the Wilson loop and the vortex operator, is studied; for both operators only an overall multiplicative renormalization is needed. In the case of the vortex this involves a surprising cancellation. Next, the dependence of the Green's functions of the Wilson and 't Hooft operators on the nature of the vacuum is discussed. The cluster properties of the Green's functions are emphasized. It is seen that the vortex operator in a massive Abelian theory always has surface-like clustering. The form of Green's functions in terms of Feynman graphs is the same in Higgs and symmetric phases; the difference appears in the sum over all tadpole trees. Finally, systems having fields in the fundamental representation are considered. When these fields enter only weakly into the dynamics, a vortex-like operator is anticipated. Any such operator can no longer be local looplike, but must have commutators at long range. A U(1) lattice gauge theory with two matter fields, one singly charged (fundamental) and one doubly charged (adjoint), is examined. When the fundamental field is weakly coupled, the expected phase transitions are found. When it is strongly coupled, the operator still appears to be a good order parameter, a discontinuous change in its behavior leads to a new phase transition. 18 figures.
Dynamic microscopic theory of fusion using DC-TDHF
Umar, A. S.; Oberacker, V. E.; Keser, R.; Maruhn, J. A.; Reinhard, P.-G.
2012-10-20
The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent applications of DC-TDHF method to fusion of light and heavy systems.
Catalysis by Design: Bridging the Gap Between Theory and Experiments at
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Nanoscale Level | Department of Energy Between Theory and Experiments at Nanoscale Level Catalysis by Design: Bridging the Gap Between Theory and Experiments at Nanoscale Level Studies on a simple platinum-alumina system constitute a first step toward a "catalyst by design" approach. deer08_narula.pdf (273.18 KB) More Documents & Publications Catalysis by Design: Bridging the Gap between Theory and Experiments Catalyst by Design - Theoretical, Nanostructural, and Experimental
Unexpected Cancellations in Gravity Theories
Bern, Z.; Carrasco, J.J.; Forde, D.; Ita, H.; Johansson, H.; /UCLA
2007-07-13
Recent computations of scattering amplitudes show that N = 8 supergravity is surprisingly well behaved in the ultraviolet and may even be ultraviolet finite in perturbation theory. The novel cancellations necessary for ultraviolet finiteness first appear at one loop in the guise of the ''no-triangle hypothesis''. We study one-loop amplitudes in pure Einstein gravity and point out the existence of cancellations similar to those found previously in N = 8 supergravity. These cancellations go beyond those found in the one-loop effective action. Using unitarity, this suggests that generic theories of quantum gravity based on the Einstein-Hilbert action may be better behaved in the ultraviolet at higher loops than suggested by naive power counting, though without additional (supersymmetric) cancellations they diverge. We comment on future studies that should be performed to support this proposal.
Mirzabekov, Andrei Darievich; Lysov, Yuri Petrovich; Dubley, Svetlana A.
2000-01-01
A method for fractionating and sequencing DNA via affinity interaction is provided comprising contacting cleaved DNA to a first array of oligonucleotide molecules to facilitate hybridization between said cleaved DNA and the molecules; extracting the hybridized DNA from the molecules; contacting said extracted hybridized DNA with a second array of oligonucleotide molecules, wherein the oligonucleotide molecules in the second array have specified base sequences that are complementary to said extracted hybridized DNA; and attaching labeled DNA to the second array of oligonucleotide molecules, wherein the labeled re-hybridized DNA have sequences that are complementary to the oligomers. The invention further provides a method for performing multi-step conversions of the chemical structure of compounds comprising supplying an array of polyacrylamide vessels separated by hydrophobic surfaces; immobilizing a plurality of reactants, such as enzymes, in the vessels so that each vessel contains one reactant; contacting the compounds to each of the vessels in a predetermined sequence and for a sufficient time to convert the compounds to a desired state; and isolating the converted compounds from said array.
ALS Evidence Confirms Combustion Theory
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In addition, the results could have implications for the burgeoning field of
ALS Evidence Confirms Combustion Theory
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In addition, the results could have implications for the burgeoning field of
Beyond the Standard Model Theory
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Beyond the Standard Model Theory Beyond the Standard Model Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) 667-5657 Email LHC physics at Los Alamos The Large Hadron Collider (LHC) is studying the structure of matter at sub-nucleon distance scales by colliding protons together at high center of mass energy. The LHC has a broad scientific program, performing studies of QCD, heavy quarks, the W and Z
ALS Evidence Confirms Combustion Theory
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In addition, the results could have implications for the burgeoning field of
ALS Evidence Confirms Combustion Theory
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In addition, the results could have implications for the burgeoning field of
ALS Evidence Confirms Combustion Theory
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In addition, the results could have implications for the burgeoning field of
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Mascarenhas, Romila; Thomas, Pei W.; Wu, Chun -Xiang; Nocek, Boguslaw P.; Hoang, Quyen Q.; Liu, Dali; Fast, Walter
2015-06-26
Quorum-quenching catalysts are of interest for potential application as biochemical tools for interrogating interbacterial communication pathways, as antibiofouling agents, and as anti-infective agents in plants and animals. Herein, the structure and function of AidC, an N-acyl-l-homoserine lactone (AHL) lactonase from Chryseobacterium, is characterized. Steady-state kinetics show that zinc-supplemented AidC is the most efficient wild-type quorum-quenching enzymes characterized to date, with a kcat/KM value of approximately 2 × 106 M-1 s-1 for N-heptanoyl-l-homoserine lactone. The enzyme has stricter substrate selectivity and significantly lower KM values (ca. 50 μM for preferred substrates) compared to those of typical AHL lactonases (ca. >1 mM).more » X-ray crystal structures of AidC alone and with the product N-hexanoyl-l-homoserine were determined at resolutions of 1.09 and 1.67 Å, respectively. Each structure displays as a dimer, and dimeric oligiomerization was also observed in solution by size-exclusion chromatography coupled with multiangle light scattering. Lastly, the structures reveal two atypical features as compared to previously characterized AHL lactonases: a "kinked" α-helix that forms part of a closed binding pocket that provides affinity and enforces selectivity for AHL substrates and an active-site His substitution that is usually found in a homologous family of phosphodiesterases. We discuss implications for the catalytic mechanism of AHL lactonases.« less
Strömberg, Sten; Nistor, Mihaela; Liu, Jing
2014-11-15
Highlights: • The evaluated factors introduce significant systematic errors (10–38%) in BMP tests. • Ambient temperature (T) has the most substantial impact (∼10%) at low altitude. • Ambient pressure (p) has the most substantial impact (∼68%) at high altitude. • Continuous monitoring of T and p is not necessary for kinetic calculations. - Abstract: The Biochemical Methane Potential (BMP) test is increasingly recognised as a tool for selecting and pricing biomass material for production of biogas. However, the results for the same substrate often differ between laboratories and much work to standardise such tests is still needed. In the current study, the effects from four environmental factors (i.e. ambient temperature and pressure, water vapour content and initial gas composition of the reactor headspace) on the degradation kinetics and the determined methane potential were evaluated with a 2{sup 4} full factorial design. Four substrates, with different biodegradation profiles, were investigated and the ambient temperature was found to be the most significant contributor to errors in the methane potential. Concerning the kinetics of the process, the environmental factors’ impact on the calculated rate constants was negligible. The impact of the environmental factors on the kinetic parameters and methane potential from performing a BMP test at different geographical locations around the world was simulated by adjusting the data according to the ambient temperature and pressure of some chosen model sites. The largest effect on the methane potential was registered from tests performed at high altitudes due to a low ambient pressure. The results from this study illustrate the importance of considering the environmental factors’ influence on volumetric gas measurement in BMP tests. This is essential to achieve trustworthy and standardised results that can be used by researchers and end users from all over the world.
ALLAN,M.L.
1997-11-01
Thermal sprayed ethylene methacrylic acid (EMAA) and ethylene tetrafluoroethylene (ETFE), spray-and-bake ETFE and polyvinylidene fluoride (PVDF) and brushable ceramic-epoxy coatings were evaluated for corrosion protection in a biochemical process to treat geothermal residues. The findings are also relevant to other moderate temperature brine environments where corrosion is a problem. Coupon, Atlas cell, peel strength, cathodic disbondment and abrasion tests were performed in aggressive environments including geothermal sludge, hypersaline brine and sulfur-oxidizing bacteria (Thiobadus ferrooxidans) to determine suitability for protecting storage tanks and reaction vessels. It was found that all of the coatings were resistant to chemical attack and biodegradation at the test temperature of 55 C. The EMAA coatings protected 316L stainless steel from corrosion in coupon tests. However, corrosion of mild steel substrates thermal sprayed with EMAA and ETFE occurred in Atlas cell tests that simulated a lined reactor operating environment and this resulted in decreased adhesive strength. Peel tests to measure residual adhesion revealed that failure mode was dependent on exposure conditions. Long-term tests on the durability of ceramic-epoxy coatings in brine and bacteria are ongoing. Initial indications are that this coating has suitable characteristics. Abrasion tests showed that the ceramic-epoxy had good resistance to the abrasive effects of sludge. Thermal sprayed EMAA coatings also displayed abrasion resistance. Cathodic disbondment tests in brine at room temperature indicated that EMAA coatings are resistant to disbondment at applied potentials of {minus}780 to {minus}1,070 mV SCE for the test conditions and duration. Slight disbondment of one specimen occurred at a potential of {minus}1,500 mV SCE. The EMAA may be suited to use in conjunction with cathodic protection although further long-term, higher temperature testing would be needed.
Allan, M.L.
1997-11-01
Thermal sprayed ethylene methacrylic acid (EMAA) and ethylene tetrafluoroethylene (ETFE), spray-and-bake ETFE and polyvinylidene fluoride (PVDF) and brushable ceramic-epoxy coatings were evaluated for corrosion protection in a biochemical process to treat geothermal residues. Coupon, Atlas cell, peel strength, cathodic disbondment and abrasion tests were performed in aggressive environments including geothermal sludge, hypersaline brine and sulfur-oxidizing bacteria (Thiobacillus ferrooxidans) to determine suitability for protecting storage tanks and reaction vessels. It was found that all of the coatings were resistant to chemical attack and biodegradation at the test temperature of 55 C. The EMAA coatings protected 316L stainless steel from corrosion in coupon tests. However, corrosion of mild steel substrates thermal sprayed with EMAA and ETFE occurred in Atlas cell tests that simulated a lined reactor operating environment and this resulted in decreased adhesive strength. Peel tests to measure residual adhesion revealed that failure mode was dependent on exposure conditions. Abrasion tests showed that the ceramic-epoxy had good resistance to the abrasive effects of sludge. Thermal sprayed EMAA coatings also displayed abrasion resistance. Cathodic disbondment tests in brine at room temperature indicated that EMAA coatings are resistant to disbondment at applied potentials of {minus}780 to {minus}1,070 mV SCE for the test conditions and duration. Slight disbondment of one specimen occurred at a potential of {minus}1,500 mV SCE. The EMAA may be suited to use in conjunction with cathodic protection although further long-term, higher temperature testing would be needed.
Hoskin, Peter; Rojas, Ana; Lowe, Gerry; Bryant, Linda; Ostler, Peter; Hughes, Rob; Milner, Jessica; Cladd, Helen
2012-03-15
Purpose: To evaluate genitourinary (GU) and gastrointestinal (GI) morbidity and biochemical control of disease in patients with localized prostate adenocarcinoma treated with escalating doses per fraction of high-dose rate brachytherapy alone. Methods and Materials: A total of 197 patients were treated with 34 Gy in four fractions, 36 Gy in four fractions, 31.5 Gy in three fractions, or 26 Gy in two fractions. Median follow-up times were 60, 54, 36, and 6 months, respectively. Results: Incidence of early Grade {>=} 3 GU morbidity was 3% to 7%, and Grade 4 was 0% to 4%. During the first 12 weeks, the highest mean International Prostate Symptom Score (IPSS) value was 14, and between 6 months and 5 years it was 8. Grade 3 or 4 early GI morbidity was not observed. The 3-year actuarial rate of Grade 3 GU was 3% to 16%, and was 3% to 7% for strictures requiring surgery (4-year rate). An incidence of 1% Grade 3 GI events was seen at 3 years. Late Grade 4 GU or GI events were not observed. At 3 years, 99% of patients with intermediate-risk and 91% with high-risk disease were free of biochemical relapse (log-rank p = 0.02). Conclusions: There was no significant difference in urinary and rectal morbidity between schedules. Biochemical control of disease in patients with intermediate and high risk of relapse was good.
Effective field theory for a heavy Majorana fermion
Koepp, Karoline; Okui, Takemichi
2011-11-01
We formulate an effective theory for systems containing a heavy Majorana fermion, such as bound states of a long-lived gluino. This 'Majorana HQET' has the same degrees of freedom as the well-studied Dirac HQET. It respects an emergent U(1) symmetry despite the fundamental absence of a U(1) for Majorana fermions. Reparametrization invariance works identically in the two HQETs. Remarkably, while a Dirac HQET may or may not be charge conjugation symmetric, a charge conjugation symmetry emerges in all Majorana HQETs, potentially offering low energy probes to distinguish the two theories.
The edge of supersymmetry: Stability walls in heterotic theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Anderson, Lara B.; Gray, James; Lukas, Andre; Ovrut, Burt
2009-05-15
We explicitly describe, in the language of four-dimensional N = 1 supersymmetric field theory, what happens when the moduli of a heterotic Calabi-Yau compactification change so as to make the internal non-Abelian gauge fields non-supersymmetric. At the edge of the region in Kähler moduli space where supersymmetry can be preserved, an additional anomalous U(1) gauge symmetry appears in the four-dimensional theory. The D-term contribution to the scalar potential associated to this U(1) attempts to force the system back into a supersymmetric configuration and provides a consistent low-energy description of gauge bundle stability.
SU{sub {ital q}}(2) lattice gauge theory
Bimonte, G.; Stern, A.; Vitale, P.
1996-07-01
We reformulate the Hamiltonian approach to lattice gauge theories such that, at the classical level, the gauge group does not act canonically, but instead as a Poisson-Lie group. At the quantum level, the symmetry gets promoted to a quantum group gauge symmetry. The theory depends on two parameters: the deformation parameter {lambda} and the lattice spacing {ital a}. We show that the system of Kogut and Susskind is recovered when {lambda}{r_arrow}0, while QCD is recovered in the continuum limit (for any {lambda}). We, thus, have the possibility of having a two-parameter regularization of QCD. {copyright} {ital 1996 The American Physical Society.}
Driven Morse oscillator: Classical chaos, quantum theory, and photodissociation
Goggin, M.E.; Milonni, P.W.
1988-02-01
We compare the classical and quantum theories of a Morse oscillator driven by a sinusoidal field, focusing attention on multiple-photon excitation and dissociation. In both the classical and quantum theories the threshold field strength for dissociation may be estimated fairly accurately on the basis of classical resonance overlap, and the classical and quantum results for the threshold are in good agreement except near higher-order classical resonances and quantum multiphoton resonances. We discuss the possibility of ''quantum chaos'' in such driven molecular systems and use the Morse oscillator to test the manifestations of classical resonance overlap suggested semiclassically.
Communication: Embedded fragment stochastic density functional theory
Neuhauser, Daniel; Baer, Roi; Rabani, Eran
2014-07-28
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the scaling and the simplicity of the stochastic DFT but cures the slow convergence that occurs when weakly coupled subsystems are treated. It overcomes the spurious charge fluctuations that impair the applications of the original stochastic DFT approach. We demonstrate the new approach on a fullerene dimer and on clusters of water molecules and show that the density of states and the total energy can be accurately described with a relatively small number of stochastic orbitals.
Jack Shlachter presents Jews in Theory
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Jack Shlachter presents Jews in Theory Jack Shlachter presents Jews in Theory WHEN: Oct 04, 2015 3:00 PM - 4:00 PM WHERE: Bradbury Science Museum 1350 Central Ave, Los Alamos, NM...
Supplement to Theory of Neutron Chain Reactions
DOE R&D Accomplishments [OSTI]
Weinberg, Alvin M.; Noderer, L. C.
1952-05-26
General discussions are given of the theory of neutron chain reactions. These include observations on exponential experiments, the general reactor with resonance fission, microscopic pile theory, and homogeneous slow neutron reactors. (B.J.H.)
1994 International Sherwood Fusion Theory Conference
1994-04-01
This report contains the abstracts of the paper presented at the 1994 International Sherwood Fusion Theory Conference.
Periodic subsystem density-functional theory
Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide
2014-11-07
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.
Den, Robert B.; Feng, Felix Y.; Showalter, Timothy N.; Mishra, Mark V.; Trabulsi, Edouard J.; Lallas, Costas D.; Gomella, Leonard G.; Kelly, W. Kevin; Birbe, Ruth C.; McCue, Peter A.; Ghadessi, Mercedeh; Yousefi, Kasra; Davicioni, Elai; Knudsen, Karen E.; Dicker, Adam P.
2014-08-01
Purpose: Totest the hypothesis that a genomic classifier (GC) would predict biochemical failure (BF) and distant metastasis (DM) in men receiving radiation therapy (RT) after radical prostatectomy (RP). Methods and Materials: Among patients who underwent post-RP RT, 139 were identified for pT3 or positive margin, who did not receive neoadjuvant hormones and had paraffin-embedded specimens. Ribonucleic acid was extracted from the highest Gleason grade focus and applied to a high-density-oligonucleotide microarray. Receiver operating characteristic, calibration, cumulative incidence, and Cox regression analyses were performed to assess GC performance for predicting BF and DM after post-RP RT in comparison with clinical nomograms. Results: Thearea under the receiver operating characteristic curve of the Stephenson model was 0.70 for both BF and DM, with addition of GC significantly improving area under the receiver operating characteristic curve to 0.78 and 0.80, respectively. Stratified by GC risk groups, 8-year cumulative incidence was 21%, 48%, and 81% for BF (P<.0001) and for DM was 0, 12%, and 17% (P=.032) for low, intermediate, and high GC, respectively. In multivariable analysis, patients with high GC had a hazard ratio of 8.1 and 14.3 for BF and DM. In patients with intermediate or high GC, those irradiated with undetectable prostate-specific antigen (PSA ?0.2ng/mL) had median BF survival of >8years, compared with <4years for patients with detectable PSA (>0.2ng/mL) before initiation of RT. At 8years, the DM cumulative incidence for patients with high GC and RT with undetectable PSA was 3%, compared with 23% with detectable PSA (P=.03). No outcome differences were observed for low GC between the treatment groups. Conclusion: The GC predicted BF and metastasis after post-RP irradiation. Patients withlower GC risk may benefit from delayed RT, as opposed to those with higher GC; however, this needs prospective validation. Genomic-based models may be
Molecular Siganture and Sources of Biochemical Recalcitrance of Organic C in Amozonian Dark Earths
Solomon,D.; Lehmann, J.; Thies, J.; Schafer, T.; Liang, B.; Kinyangi, J.; Neves, E.; Peterson, J.; Liuzao, F.; Skjemstad, J.
2007-01-01
Amazonian Dark Earths (ADE) are a unique type of soils developed through intense anthropogenic activities that transformed the original soils into Anthrosols throughout the Brazilian Amazon Basin. We conducted a comparative molecular-level investigation of soil organic C (SOC) speciation in ADE (ages between 600 and 8700 years B.P.) and adjacent soils using ultraviolet photo-oxidation coupled with {sup 13}C cross polarization-magic angle spinning nuclear magnetic resonance (CP-MAS NMR), synchrotron-based Fourier transform infrared-attenuated total reflectance (Sr-FTIR-ATR) and C (1s) near edge X-ray absorption fine structure (NEXAFS) spectroscopy to obtain deeper insights into the structural chemistry and sources of refractory organic C compounds in ADE. Our results show that the functional group chemistry of SOC in ADE was considerably different from adjacent soils. The SOC in ADE was enriched with: (i) aromatic-C structures mostly from H- and C-substituted aryl-C, (ii) O-rich organic C forms from carboxylic-C, aldehyde-C, ketonic-C and quinine-C, and (iii) diverse group of refractory aliphatic-C moieties. The SOC in adjacent soils was predominantly composed of O-alkyl-C and methoxyl-C/N-alkyl-C structures and elements of labile aliphatic-C functionalities. Our study suggests that the inherent molecular structures of organic C due to selective accumulation of highly refractory aryl-C structures seems to be the key factor for the biochemical recalcitrance and stability of SOC in ADE. Anthropogenic enrichment with charred carbonaceous residues from biomass-derived black C (BC) is presumed to be the precursor of these recalcitrant polyaromatic structures. Our results also highlight the complementary role that might be played by organic C compounds composed of O-containing organic C moieties and aliphatic-C structures that persisted for millennia in these anthropic soils as additional or secondary sources of chemical recalcitrance of SOC in ADE. These organic C
Foundations of nonlinear gyrokinetic theory
Brizard, A. J.; Hahm, T. S.
2007-04-15
Nonlinear gyrokinetic equations play a fundamental role in our understanding of the long-time behavior of strongly magnetized plasmas. The foundations of modern nonlinear gyrokinetic theory are based on three pillars: (i) a gyrokinetic Vlasov equation written in terms of a gyrocenter Hamiltonian with quadratic low-frequency ponderomotivelike terms, (ii) a set of gyrokinetic Maxwell (Poisson-Ampere) equations written in terms of the gyrocenter Vlasov distribution that contain low-frequency polarization (Poisson) and magnetization (Ampere) terms, and (iii) an exact energy conservation law for the gyrokinetic Vlasov-Maxwell equations that includes all the relevant linear and nonlinear coupling terms. The foundations of nonlinear gyrokinetic theory are reviewed with an emphasis on rigorous application of Lagrangian and Hamiltonian Lie-transform perturbation methods in the variational derivation of nonlinear gyrokinetic Vlasov-Maxwell equations. The physical motivations and applications of the nonlinear gyrokinetic equations that describe the turbulent evolution of low-frequency electromagnetic fluctuations in a nonuniform magnetized plasmas with arbitrary magnetic geometry are discussed.
A new quasidilaton theory of massive gravity (Journal Article...
Office of Scientific and Technical Information (OSTI)
A new quasidilaton theory of massive gravity Citation Details In-Document Search Title: A new quasidilaton theory of massive gravity We present a new quasidilaton theory of...
Resonant Perturbation Theory of Decoherence and Relaxation of Quantum Bits
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Merkli, M.; Berman, G. P.; Sigal, I. M.
2010-01-01
We describe our recenmore » t results on the resonant perturbation theory of decoherence and relaxation for quantum systems with many qubits. The approach represents a rigorous analysis of the phenomenon of decoherence and relaxation for general N -level systems coupled to reservoirs of bosonic fields. We derive a representation of the reduced dynamics valid for all times t ≥ 0 and for small but fixed interaction strength. Our approach does not involve master equation approximations and applies to a wide variety of systems which are not explicitly solvable.« less
Filtration theory using computer simulations
Bergman, W.; Corey, I.
1997-08-01
We have used commercially available fluid dynamics codes based on Navier-Stokes theory and the Langevin particle equation of motion to compute the particle capture efficiency and pressure drop through selected two- and three-dimensional fiber arrays. The approach we used was to first compute the air velocity vector field throughout a defined region containing the fiber matrix. The particle capture in the fiber matrix is then computed by superimposing the Langevin particle equation of motion over the flow velocity field. Using the Langevin equation combines the particle Brownian motion, inertia and interception mechanisms in a single equation. In contrast, most previous investigations treat the different capture mechanisms separately. We have computed the particle capture efficiency and the pressure drop through one, 2-D and two, 3-D fiber matrix elements. 5 refs., 11 figs.
Filtration theory using computer simulations
Bergman, W.; Corey, I.
1997-01-01
We have used commercially available fluid dynamics codes based on Navier-Stokes theory and the Langevin particle equation of motion to compute the particle capture efficiency and pressure drop through selected two- and three- dimensional fiber arrays. The approach we used was to first compute the air velocity vector field throughout a defined region containing the fiber matrix. The particle capture in the fiber matrix is then computed by superimposing the Langevin particle equation of motion over the flow velocity field. Using the Langevin equation combines the particle Brownian motion, inertia and interception mechanisms in a single equation. In contrast, most previous investigations treat the different capture mechanisms separately. We have computed the particle capture efficiency and the pressure drop through one, 2-D and two, 3-D fiber matrix elements.
Mantell, C.L.
1982-01-01
A historical review of the galvanic concept and a brief description of the theory of operation of batteries are followed by chapters on specific types of batteries and energy systems. Chapters contain a section on basic theory, performance and applications. Secondary cells discussed are: SLI batteries, lead-acid storage batteries, lead secondary cells, alkaline secondary cells, nickel and silver-cadmium systems and solid electrolyte systems. Other chapters discuss battery charging, regenerative electrochemical systems, solar cells, fuel cells, electric vehicles and windmills. (KAW)
PPPL researchers combine quantum mechanics and Einstein's theory of
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
special relativity to clear up puzzles in plasma physics | Princeton Plasma Physics Lab researchers combine quantum mechanics and Einstein's theory of special relativity to clear up puzzles in plasma physics By John Greenwald July 29, 2016 Tweet Widget Google Plus One Share on Facebook Graduate student Yuan Shi (Photo by Elle Starkman/Office of Communications) Graduate student Yuan Shi Gallery: Sketch of a pulsar, center, in binary star system (Photo credit: NASA Goddard Space Flight Center)
PPPL researchers combine quantum mechanics and Einstein's theory of
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
special relativity to clear up puzzles in plasma physics | Princeton Plasma Physics Lab researchers combine quantum mechanics and Einstein's theory of special relativity to clear up puzzles in plasma physics By John Greenwald July 29, 2016 Tweet Widget Google Plus One Share on Facebook Graduate student Yuan Shi (Photo by Elle Starkman/Office of Communications) Graduate student Yuan Shi Gallery: Sketch of a pulsar, center, in binary star system (Photo credit: NASA Goddard Space Flight Center)
Renormalized linear kinetic theory as derived from quantum field...
Office of Scientific and Technical Information (OSTI)
EQUATIONS; QUANTUM FIELD THEORY; RELATIVISTIC RANGE; RENORMALIZATION; SIMULATION; SINGULARITY; SPECTRAL FUNCTIONS; VERTEX FUNCTIONS ENERGY RANGE; EQUATIONS; FIELD THEORIES; ...
Unimodular theory: A little pedagogical vision
Fernndez Cristbal, Jose Ma
2014-11-15
Under the generic designation of unimodular theory, two theoretical models of gravity are considered: the unimodular gravity and the TDiff theory. Our approach is primarily pedagogical. We aim to describe these models both from a geometric and a field-theoretical point of view. In addition, we explore connections with the cosmological-constant problem and outline some applications. We do not discuss the application of this theory to the quantization of gravity.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Jebrail, Mais J.; Renzi, Ronald F.; Sinha, Anupama; Van De Vreugde, Jim; Gondhalekar, Carmen; Ambriz, Cesar; Meagher, Robert J.; Branda, Steven S.
2014-10-01
Digital microfluidics (DMF) is a powerful technique for sample preparation and analysis for a broad range of biological and chemical applications. In many cases, it is desirable to carry out DMF on an open surface, such that the matrix surrounding the droplets is ambient air. However, the utility of the air-matrix DMF format has been severely limited by problems with droplet evaporation, especially when the droplet-based biochemical reactions require high temperatures for long periods of time. We present a simple solution for managing evaporation in air-matrix DMF: just-in-time replenishment of the reaction volume using droplets of solvent. We demonstrate thatmore » this solution enables DMF-mediated execution of several different biochemical reactions (RNA fragmentation, first-strand cDNA synthesis, and PCR) over a range of temperatures (4–95 °C) and incubation times (up to 1 h or more) without use of oil, humidifying chambers, or off-chip heating modules. Reaction volumes and temperatures were maintained roughly constant over the course of each experiment, such that the reaction kinetics and products generated by the air-matrix DMF device were comparable to those of conventional benchscale reactions. As a result, this simple yet effective solution for evaporation management is an important advance in developing air-matrix DMF for a wide variety of new, high-impact applications, particularly in the biomedical sciences.« less
Jebrail, Mais J.; Renzi, Ronald F.; Sinha, Anupama; Van De Vreugde, Jim; Gondhalekar, Carmen; Ambriz, Cesar; Meagher, Robert J.; Branda, Steven S.
2014-10-01
Digital microfluidics (DMF) is a powerful technique for sample preparation and analysis for a broad range of biological and chemical applications. In many cases, it is desirable to carry out DMF on an open surface, such that the matrix surrounding the droplets is ambient air. However, the utility of the air-matrix DMF format has been severely limited by problems with droplet evaporation, especially when the droplet-based biochemical reactions require high temperatures for long periods of time. We present a simple solution for managing evaporation in air-matrix DMF: just-in-time replenishment of the reaction volume using droplets of solvent. We demonstrate that this solution enables DMF-mediated execution of several different biochemical reactions (RNA fragmentation, first-strand cDNA synthesis, and PCR) over a range of temperatures (4–95 °C) and incubation times (up to 1 h or more) without use of oil, humidifying chambers, or off-chip heating modules. Reaction volumes and temperatures were maintained roughly constant over the course of each experiment, such that the reaction kinetics and products generated by the air-matrix DMF device were comparable to those of conventional benchscale reactions. As a result, this simple yet effective solution for evaporation management is an important advance in developing air-matrix DMF for a wide variety of new, high-impact applications, particularly in the biomedical sciences.
Analytical theory of coherent synchrotron radiation wakefield...
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Analytical theory of coherent synchrotron radiation wakefield of short bunches shielded by ... Word Cloud More Like This Full Text preview image File size NAView Full Text View Full ...
Empirical Validation Workshop: Need and Theory
Broader source: Energy.gov (indexed) [DOE]
Empirical Validation Workshop: Need and Theory, Jan 28-29, 2015 Model vs Measured Pre-normative work by Labs, IEA, ASHRAE etc. becomes... Normative ANSIASHRAE Standard 140 ...
NREL: Energy Sciences - Solid-State Theory
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Science Printable Version Solid-State Theory Image showing a roughly spherical red shape that looks like an apple that is floating within a yellow hemispherical shell....
A different Big Bang theory: Los Alamos
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different Big Bang theory: Los Alamos unveils explosives detection expertise February 11, 2015 Collaboration project defeats explosives threats through enhanced detection...
Uncertainty Quantification for Nuclear Density Functional Theory...
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Uncertainty Quantification for Nuclear Density Functional Theory and Information Content of New Measurements Citation Details In-Document Search This content will become publicly...
The General Theory of Relativity - E
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E. Further Tests The reality checks didn't stop there. In his early discussions of general relativity, Einstein described several other consequences of the theory. Observations of ...
Implementation of density functional embedding theory within...
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theory within the projector-augmented-wave method and applications to semiconductor ... Mathematics and Andlinger Center for Energy and the Environment, Princeton ...
MIT-CTP/4229 Effective Field Theory
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Field Theory of Fractional Quantized Hall Nematics Michael Mulligan, 1 Chetan Nayak, 2 and Shamit Kachru 3 1 Center for Theoretical Physics, MIT, Cambridge, MA 02139, USA 2...
Miniaturization of hydroprocessing catalyst testing systems: Theory and practice
Sie, S.T.
1996-12-01
Main factors limiting downscaling of fixed-bed integral reactors are discussed, which operate with a gas stream or with gas and liquid in trickle flow, as used in hydroprocessing of oil. Criteria developed for a sufficiently close approach to plug flow and for good contacting of the catalyst show that they can be met in very small reactors, both for processes with reactants in the gas phase and for trickle-flow processes, provided that the catalyst bed is diluted with fine inert material in the latter case. Experimental tests show that microreactors with typical catalyst volumes of 5--10 mL can be used to obtain representative results that can very well match data from industrial reactors. It appears to be feasible to miniaturize catalytic test reactors further to nanoscale reactors with as little as 0.2--0.4 mL of catalyst while maintaining the results to be meaningful. Even though there are advantages as well as limitations, miniaturization can enhance safety and reduce manpower.
Instantaneous Reactive Power Theory for Three-phase Power Systems
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... The instantaneous active power of a three-phase circuit, p , can be given by OF THIS ... Fig. 1. Three-phase circuit structure. b' i Fig. 2. Three-phase coordinates. p v - i , ...
Chiral perturbation theory with nucleons
Meissner, U.G.
1991-09-01
I review the constraints posed on the interactions of pions, nucleons and photons by the spontaneously broken chiral symmetry of QCD. The framework to perform these calculations, chiral perturbation theory, is briefly discussed in the meson sector. The method is a simultaneous expansion of the Greens functions in powers of external moments and quark masses around the massless case, the chiral limit. To perform this expansion, use is made of a phenomenological Lagrangian which encodes the Ward-identities and pertinent symmetries of QCD. The concept of chiral power counting is introduced. The main part of the lectures of consists in describing how to include baryons (nucleons) and how the chiral structure is modified by the fact that the nucleon mass in the chiral limit does not vanish. Particular emphasis is put on working out applications to show the strengths and limitations of the methods. Some processes which are discussed are threshold photopion production, low-energy compton scattering off nucleons, {pi}N scattering and the {sigma}-term. The implications of the broken chiral symmetry on the nuclear forces are briefly described. An alternative approach, in which the baryons are treated as very heavy fields, is touched upon.
Stochastic models: theory and simulation.
Field, Richard V., Jr.
2008-03-01
Many problems in applied science and engineering involve physical phenomena that behave randomly in time and/or space. Examples are diverse and include turbulent flow over an aircraft wing, Earth climatology, material microstructure, and the financial markets. Mathematical models for these random phenomena are referred to as stochastic processes and/or random fields, and Monte Carlo simulation is the only general-purpose tool for solving problems of this type. The use of Monte Carlo simulation requires methods and algorithms to generate samples of the appropriate stochastic model; these samples then become inputs and/or boundary conditions to established deterministic simulation codes. While numerous algorithms and tools currently exist to generate samples of simple random variables and vectors, no cohesive simulation tool yet exists for generating samples of stochastic processes and/or random fields. There are two objectives of this report. First, we provide some theoretical background on stochastic processes and random fields that can be used to model phenomena that are random in space and/or time. Second, we provide simple algorithms that can be used to generate independent samples of general stochastic models. The theory and simulation of random variables and vectors is also reviewed for completeness.
Optimiziing the laboratory monitoring of biological wastewater-purification systems
S.V. Gerasimov
2009-05-15
Optimization of the laboratory monitoring of biochemical wastewater-treatment systems at coke plants is considered, for the example of OAO Koks. By adopting a methodological approach to determine the necessary data from chemical analysis, it is possible to reduce the time, labor, and materials required for monitoring, without impairing the purification process or compromising the plant's environmental policies.
Rigorous theory of molecular orientational nonlinear optics
Kwak, Chong Hoon Kim, Gun Yeup
2015-01-15
Classical statistical mechanics of the molecular optics theory proposed by Buckingham [A. D. Buckingham and J. A. Pople, Proc. Phys. Soc. A 68, 905 (1955)] has been extended to describe the field induced molecular orientational polarization effects on nonlinear optics. In this paper, we present the generalized molecular orientational nonlinear optical processes (MONLO) through the calculation of the classical orientational averaging using the Boltzmann type time-averaged orientational interaction energy in the randomly oriented molecular system under the influence of applied electric fields. The focal points of the calculation are (1) the derivation of rigorous tensorial components of the effective molecular hyperpolarizabilities, (2) the molecular orientational polarizations and the electronic polarizations including the well-known third-order dc polarization, dc electric field induced Kerr effect (dc Kerr effect), optical Kerr effect (OKE), dc electric field induced second harmonic generation (EFISH), degenerate four wave mixing (DFWM) and third harmonic generation (THG). We also present some of the new predictive MONLO processes. For second-order MONLO, second-order optical rectification (SOR), Pockels effect and difference frequency generation (DFG) are described in terms of the anisotropic coefficients of first hyperpolarizability. And, for third-order MONLO, third-order optical rectification (TOR), dc electric field induced difference frequency generation (EFIDFG) and pump-probe transmission are presented.
Orbital-optimized density cumulant functional theory
Sokolov, Alexander Yu. Schaefer, Henry F.
2013-11-28
In density cumulant functional theory (DCFT) the electronic energy is evaluated from the one-particle density matrix and two-particle density cumulant, circumventing the computation of the wavefunction. To achieve this, the one-particle density matrix is decomposed exactly into the mean-field (idempotent) and correlation components. While the latter can be entirely derived from the density cumulant, the former must be obtained by choosing a specific set of orbitals. In the original DCFT formulation [W. Kutzelnigg, J. Chem. Phys. 125, 171101 (2006)] the orbitals were determined by diagonalizing the effective Fock operator, which introduces partial orbital relaxation. Here we present a new orbital-optimized formulation of DCFT where the energy is variationally minimized with respect to orbital rotations. This introduces important energy contributions and significantly improves the description of the dynamic correlation. In addition, it greatly simplifies the computation of analytic gradients, for which expressions are also presented. We offer a perturbative analysis of the new orbital stationarity conditions and benchmark their performance for a variety of chemical systems.
Thermodynamic theory of the plasmoelectric effect
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
van de Groep, Jorik; Sheldon, Matthew T.; Atwater, Harry A.; Polman, Albert
2016-03-18
Resonant metal nanostructures exhibit an optically induced electrostatic potential when illuminated with monochromatic light under off-resonant conditions. This plasmoelectric effect is thermodynamically driven by the increase in entropy that occurs when the plasmonic structure aligns its resonant absorption spectrum with incident illumination by varying charge density. As a result, the elevated steady-state temperature of the nanostructure induced by plasmonic absorption is further increased by a small amount. Here, we study in detail the thermodynamic theory underlying the plasmoelectric effect by analyzing a simplified model system consisting of a single silver nanoparticle. We find that surface potentials as large as 473more » mV are induced under 100 W/m2 monochromatic illumination, as a result of a 11 mK increases in the steady-state temperature of the nanoparticle. Hence, we discuss the applicability of this analysis for realistic experimental geometries, and show that this effect is generic for optical structures in which the resonance is linked to the charge density.« less
Chemistry: Theory - Combustion Energy Frontier Research Center
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Theory Chemistry: Theory Presentations from 2010 CEFRC First Annual Conference MultireferenceCorrelated WavefunctionCalculations and Reaction Flux Analyses of Methyl Ester Combustion Emily A. Carter, Princeton University Constructing Accurate Combustion Chemistry Models William H. Green, MIT Theoretical Gas Phase Chemical Kinetics Stephen J. Klippenstein, Argonne National Laboratory Theoretical Chemical Kinetics and Combustion Modeling James A. Miller, Argonne National Laboratory Computation of
Analytical theory of multipass crystal extraction
Biryukov, V.; Murphy, C.T.
1997-10-01
An analytical theory for the efficiency of particle extraction from an accelerator by means of a bent crystal is proposed. The theory agrees with all the measurements performed in the broad energy range of 14 to 900 GeV, where the efficiency range also spans over two decades, from {approximately}0.3% to {approximately}30%.
Theory of multiphoton ionization of atoms
Szoeke, A.
1986-03-01
A non-perturbative approach to the theory of multiphoton ionization is reviewed. Adiabatic Floquet theory is its first approximation. It explains qualitatively the energy and angular distribution of photoelectrons. In many-electron atoms it predicts collective and inner shell excitation. 14 refs.
Molecular theory of fluid thermal properties
Tewari, K.P.; Zhang, S.; White, J.A.
1993-04-01
A recently developed renormalization group theory of condensable gases that takes into account short range attractive intermolecular forces is successful in describing the thermal properties of real fluids both at the critical point and in a large adjoining neighborhood. The theory has been tested for a variety of models, and for real gases such as argon and ethane. In its simplest form, the theory employs three free parameters - attraction constant a, hard core volume b, and cohesion volume c of the molecules. These parameters can be calculated from the theory and the authors have done so using Lennard-Jones and Yukawa potentials with hard cores. A brief review of the theory will be presented and results discussed.
Spectrum Unfolding Using Information Theory.
Energy Science and Technology Software Center (OSTI)
1988-05-30
SPUNIT unfolds the measurements made by a multisphere (Bonner sphere) neutron spectrometry system. Using count rates from each detector/moderator configuration and previously determined response function values, SPUNIT calculates the neutron energy distribution, dose rate, and dose equivalent rate for the measured radiation field.
2d Affine XY-Spin Model/4d Gauge Theory Duality and Deconfinement
Anber, Mohamed M.; Poppitz, Erich; Unsal, Mithat; /SLAC /Stanford U., Phys. Dept. /San Francisco State U.
2012-08-16
We introduce a duality between two-dimensional XY-spin models with symmetry-breaking perturbations and certain four-dimensional SU(2) and SU(2) = Z{sub 2} gauge theories, compactified on a small spatial circle R{sup 1,2} x S{sup 1}, and considered at temperatures near the deconfinement transition. In a Euclidean set up, the theory is defined on R{sup 2} x T{sup 2}. Similarly, thermal gauge theories of higher rank are dual to new families of 'affine' XY-spin models with perturbations. For rank two, these are related to models used to describe the melting of a 2d crystal with a triangular lattice. The connection is made through a multi-component electric-magnetic Coulomb gas representation for both systems. Perturbations in the spin system map to topological defects in the gauge theory, such as monopole-instantons or magnetic bions, and the vortices in the spin system map to the electrically charged W-bosons in field theory (or vice versa, depending on the duality frame). The duality permits one to use the two-dimensional technology of spin systems to study the thermal deconfinement and discrete chiral transitions in four-dimensional SU(N{sub c}) gauge theories with n{sub f} {ge} 1 adjoint Weyl fermions.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Deka, Ranjit K.; Brautigam, Chad A.; Liu, Wei Z.; Tomchick, Diana R.; Norgard, Michael V.
2015-05-05
The syphilis spirochete Treponema pallidum is an important human pathogen but a highly enigmatic bacterium that cannot be cultivated in vitro. T. pallidum lacks many biosynthetic pathways and therefore has evolved the capability to exploit host-derived metabolites via its periplasmic lipoprotein repertoire. We recently reported a flavin-trafficking protein in T. pallidum (Ftp_Tp; TP0796) as the first bacterial metal-dependent flavin adenine dinucleotide (FAD) pyrophosphatase that hydrolyzes FAD into AMP and flavin mononucleotide (FMN) in the spirochete’s periplasm. However, orthologs of Ftp_Tp from other bacteria appear to lack this hydrolytic activity; rather, they bind and flavinylate subunits of a cytoplasmic membrane redoxmore » system (Nqr/Rnf). To further explore this dichotomy, biochemical analyses, protein crystallography, and structure-based mutagenesis were used to show that a single amino acid change (N55Y) in Ftp_Tp converts it from an Mg²⁺-dependent FAD pyrophosphatase to an FAD-binding protein. We also demonstrated that Ftp_Tp has a second enzymatic activity (Mg²⁺-FMN transferase); it flavinylates protein(s) covalently with FMN on a threonine side chain of an appropriate sequence motif using FAD as the substrate. Moreover, mutation of a metal-binding residue (D284A) eliminates Ftp_Tp’s dual activities, thereby underscoring the role of Mg²⁺ in the enzyme-catalyzed reactions. The posttranslational flavinylation activity that can target a periplasmic lipoprotein (TP0171) has not previously been described. The observed activities reveal the catalytic flexibility of a treponemal protein to perform multiple functions. Together, these findings imply mechanisms by which a dynamic pool of flavin cofactor is maintained and how flavoproteins are generated by Ftp_Tp locally in the T. pallidum periplasm.« less
Second post-Newtonian approximation of Einstein-aether theory
Xie Yi; Huang Tianyi
2008-06-15
In this paper, second post-Newtonian approximation of Einstein-aether theory is obtained by Chandrasekhar's approach. Five parametrized post-Newtonian parameters in first post-Newtonian approximation are presented after a time transformation and they are identical with previous works, in which {gamma}=1, {beta}=1, and two preferred-frame parameters remain. Meanwhile, in second post-Newtonian approximation, a parameter, which represents third order nonlinearity for gravity, is zero--the same as in general relativity. For an application for future deep space laser ranging missions, we reduce the metric coefficients for light propagation in a case of N point masses as a simplified model of the Solar System. The resulting light deflection angle in second post-Newtonian approximation poses another constraint on the Einstein-aether theory.
Theory of spin waves in a ferromagnetic Kondo lattice model
Wang, X.
1998-04-01
A random-phase approximation theory for spin waves in a ferromagnetic Kondo lattice model is presented. In the strong-coupling limit, this theory agrees with the existing theoretical results, in which the magnetic coupling is taken to be infinite {ital a priori}. It is shown explicitly that, in the strong-coupling limit, the spin-wave spectrum of the system is identical to that of a short-range Heisenberg model for the case of a single conduction band with short-range hopping integrals. In the intermediate coupling regime, on the other hand, more complicated effects, such as softening or disappearance of spin waves, are likely to be observed. {copyright} {ital 1998} {ital The American Physical Society}
Zelefsky, Michael J.; Gomez, Daniel R.; Polkinghorn, William R.; Pei, Xin; Kollmeier, Marisa
2013-07-01
Purpose: To determine whether the response to neoadjuvant androgen deprivation therapy (ADT) defined by a decline in prostate-specific antigen (PSA) to nadir values is associated with improved survival outcomes after external beam radiation therapy (EBRT) for prostate cancer. Methods and Materials: One thousand forty-five patients with localized prostate cancer were treated with definitive EBRT in conjunction with neoadjuvant and concurrent ADT. A 6-month course of ADT was used (3 months during the neoadjuvant phase and 2 to 3 months concurrently with EBRT). The median EBRT prescription dose was 81 Gy using a conformal-based technique. The median follow-up time was 8.5 years. Results: The 10-year PSA relapse-free survival outcome among patients with pre-radiation therapy PSA nadirs of ?0.3 ng/mL was 74.3%, compared with 57.7% for patients with higher PSA nadir values (P<.001). The 10-year distant metastases-free survival outcome among patients with pre-radiation therapy PSA nadirs of ?0.3 ng/mL was 86.1%, compared with 78.6% for patients with higher PSA nadir values (P=.004). In a competing-risk analysis, prostate cancer-related deaths were also significantly reduced among patients with pre-radiation therapy PSA nadirs of <0.3 ng/mL compared with higher values (7.8% compared with 13.7%; P=.009). Multivariable analysis demonstrated that the pre-EBRT PSA nadir value was a significant predictor of long-term biochemical tumor control, distant metastases-free survival, and cause-specific survival outcomes. Conclusions: Pre-radiation therapy nadir PSA values of ?0.3 ng/mL after neoadjuvant ADT were associated with improved long-term biochemical tumor control, reduction in distant metastases, and prostate cancer-related death. Patients with higher nadir values may require alternative adjuvant therapies to improve outcomes.
Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2
Appel, Aaron M.; Bercaw, John E.; Bocarsly, Andrew B.; Dobbek, Holger; DuBois, Daniel L.; Dupuis, Michel; Ferry, James G.; Fujita, Etsuko; Hille, Russ; Kenis, Paul; Kerfeld, Cheryl A.; Morris, Robert H.; Peden, Charles HF; Portis, Archie; Ragsdale, Steve; Rauchfuss, Thomas B.; Reek, Joost; Seefeldt, Lance C.; Thauer, Rudolf K.; Waldrop, Grover L.
2013-08-14
Our central premise is that catalytic scientists can learn by studying how these important metabolic processes occur in nature. Complementarily, biochemists can learn by studying how catalytic scientists view these same chemical transformations promoted by synthetic catalysts. From these studies, hypotheses can be developed and tested through manipulation of enzyme structure and by synthesizing simple molecular catalysts to incorporate different structural features of the enzymes. It is hoped that these studies will lead to new and useful concepts in catalyst design for fuel production and utilization. This paper describes the results of a workshop held to explore these concepts in regard to the development of new and more efficient catalytic processes for the conversion of CO2 to a variety of carbon-based fuels. The organization of this overview/review is as follows: 1) The first section briefly explores how interactions between the catalysis and biological communities have been fruitful in developing new catalysts for the reduction of protons to hydrogen, the simplest fuel generation reaction. 2) The second section assesses the state of the art in both biological and chemical reduction of CO2 by two electrons to form either carbon monoxide (CO) or formate (HCOO-). It also attempts to identify common principles between biological and synthetic catalysts and productive areas for future research. 3) The third section explores both biological and chemical processes that result in the reduction of CO2 beyond the level of CO and formate, again seeking to identify common principles and productive areas of future research. 4) The fourth section explores the formation of carbon-carbon bonds in biological and chemical systems in the same vein as the other sections. 5) A fifth section addresses the role of non-redox reactions of CO2 in biological systems and their role in carbon metabolism, with a parallel discussion of chemical systems. 6) In section 6, the topics of
HIV classification using coalescent theory
Zhang, Ming; Letiner, Thomas K; Korber, Bette T
2008-01-01
Algorithms for subtype classification and breakpoint detection of HIV-I sequences are based on a classification system of HIV-l. Hence, their quality highly depend on this system. Due to the history of creation of the current HIV-I nomenclature, the current one contains inconsistencies like: The phylogenetic distance between the subtype B and D is remarkably small compared with other pairs of subtypes. In fact, it is more like the distance of a pair of subsubtypes Robertson et al. (2000); Subtypes E and I do not exist any more since they were discovered to be composed of recombinants Robertson et al. (2000); It is currently discussed whether -- instead of CRF02 being a recombinant of subtype A and G -- subtype G should be designated as a circulating recombination form (CRF) nd CRF02 as a subtype Abecasis et al. (2007); There are 8 complete and over 400 partial HIV genomes in the LANL-database which belong neither to a subtype nor to a CRF (denoted by U). Moreover, the current classification system is somehow arbitrary like all complex classification systems that were created manually. To this end, it is desirable to deduce the classification system of HIV systematically by an algorithm. Of course, this problem is not restricted to HIV, but applies to all fast mutating and recombining viruses. Our work addresses the simpler subproblem to score classifications of given input sequences of some virus species (classification denotes a partition of the input sequences in several subtypes and CRFs). To this end, we reconstruct ancestral recombination graphs (ARG) of the input sequences under restrictions determined by the given classification. These restritions are imposed in order to ensure that the reconstructed ARGs do not contradict the classification under consideration. Then, we find the ARG with maximal probability by means of Markov Chain Monte Carlo methods. The probability of the most probable ARG is interpreted as a score for the classification. To our
DOE Science Showcase - Fission Theory | OSTI, US Dept of Energy Office of
Office of Scientific and Technical Information (OSTI)
Scientific and Technical Information Fission Theory A predictive theory of nuclear fission has eluded physicists since 1939. Because understanding the fission process is crucial for many areas of scientific research, including particle systems, the development of carbon-free energy and to national security, much work continues at the Department of Energy (DOE) to understand fission's inherent complexity. Today, scientists are performing new experiments and using both microscopic and
A New Equivalence Theory Method for Treating Doubly Heterogeneous Fuel - I. Theory
Williams, Mark L.; Lee, Deokjung; Choi, Sooyoung
2015-03-04
A new methodology has been developed to treat resonance self-shielding in doubly heterogeneous very high temperature gas-cooled reactor systems in which the fuel compact region of a reactor lattice consists of small fuel grains dispersed in a graphite matrix. This new method first homogenizes the fuel grain and matrix materials using an analytically derived disadvantage factor from a two-region problem with equivalence theory and intermediate resonance method. This disadvantage factor accounts for spatial self-shielding effects inside each grain within the framework of an infinite array of grains. Then the homogenized fuel compact is self-shielded using a Bondarenko method to account for interactions between the fuel compact regions in the fuel lattice. In the final form of the equations for actual implementations, the double-heterogeneity effects are accounted for by simply using a modified definition of a background cross section, which includes geometry parameters and cross sections for both the grain and fuel compact regions. With the new method, the doubly heterogeneous resonance self-shielding effect can be treated easily even with legacy codes programmed only for a singly heterogeneous system by simple modifications in the background cross section for resonance integral interpolations. This paper presents a detailed derivation of the new method and a sensitivity study of double-heterogeneity parameters introduced during the derivation. The implementation of the method and verification results for various test cases are presented in the companion paper.
A New Equivalence Theory Method for Treating Doubly Heterogeneous Fuel - I. Theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Williams, Mark L.; Lee, Deokjung; Choi, Sooyoung
2015-03-04
A new methodology has been developed to treat resonance self-shielding in doubly heterogeneous very high temperature gas-cooled reactor systems in which the fuel compact region of a reactor lattice consists of small fuel grains dispersed in a graphite matrix. This new method first homogenizes the fuel grain and matrix materials using an analytically derived disadvantage factor from a two-region problem with equivalence theory and intermediate resonance method. This disadvantage factor accounts for spatial self-shielding effects inside each grain within the framework of an infinite array of grains. Then the homogenized fuel compact is self-shielded using a Bondarenko method to accountmore » for interactions between the fuel compact regions in the fuel lattice. In the final form of the equations for actual implementations, the double-heterogeneity effects are accounted for by simply using a modified definition of a background cross section, which includes geometry parameters and cross sections for both the grain and fuel compact regions. With the new method, the doubly heterogeneous resonance self-shielding effect can be treated easily even with legacy codes programmed only for a singly heterogeneous system by simple modifications in the background cross section for resonance integral interpolations. This paper presents a detailed derivation of the new method and a sensitivity study of double-heterogeneity parameters introduced during the derivation. The implementation of the method and verification results for various test cases are presented in the companion paper.« less
A cosmological study in massive gravity theory
Pan, Supriya Chakraborty, Subenoy
2015-09-15
A detailed study of the various cosmological aspects in massive gravity theory has been presented in the present work. For the homogeneous and isotropic FLRW model, the deceleration parameter has been evaluated, and, it has been examined whether there is any transition from deceleration to acceleration in recent past, or not. With the proper choice of the free parameters, it has been shown that the massive gravity theory is equivalent to Einstein gravity with a modified Newtonian gravitational constant together with a negative cosmological constant. Also, in this context, it has been examined whether the emergent scenario is possible, or not, in massive gravity theory. Finally, we have done a cosmographic analysis in massive gravity theory.
General Embedded Brane Effective Field Theories
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Goon, Garrett L.; Hinterbichler, Kurt; Trodden, Mark
2011-06-10
We presented a new general class of four-dimensional effective field theories with interesting global symmetry groups, which may prove relevant to the cosmology of both the early and late universe.
Energy in the Einstein-aether theory
Eling, Christopher
2006-04-15
We investigate the energy of a theory with a unit vector field (the aether) coupled to gravity. Both the Weinberg and Einstein type energy-momentum pseudotensors are employed. In the linearized theory we find expressions for the energy density of the 5 wave modes. The requirement that the modes have positive energy is then used to constrain the theory. In the fully nonlinear theory we compute the total energy of an asymptotically flat spacetime. The resulting energy expression is modified by the presence of the aether due to the nonzero value of the unit vector at infinity and its 1/r falloff. The question of nonlinear energy positivity is also discussed, but not resolved.
1995 International Sherwood Fusion Theory Conference
1995-07-01
This book is a guide to the 1995 International Sherwood Fusion Theory Conference. It consists largely of abstracts of the oral and poster presentations that were to be made, and gives some general information about the conference and its schedule.
Statistical theory of turbulent incompressible multimaterial flow
Kashiwa, B.
1987-10-01
Interpenetrating motion of incompressible materials is considered. ''Turbulence'' is defined as any deviation from the mean motion. Accordingly a nominally stationary fluid will exhibit turbulent fluctuations due to a single, slowly moving sphere. Mean conservation equations for interpenetrating materials in arbitrary proportions are derived using an ensemble averaging procedure, beginning with the exact equations of motion. The result is a set of conservation equations for the mean mass, momentum and fluctuational kinetic energy of each material. The equation system is at first unclosed due to integral terms involving unknown one-point and two-point probability distribution functions. In the mean momentum equation, the unclosed terms are clearly identified as representing two physical processes. One is transport of momentum by multimaterial Reynolds stresses, and the other is momentum exchange due to pressure fluctuations and viscous stress at material interfaces. Closure is approached by combining careful examination of multipoint statistical correlations with the traditional physical technique of kappa-epsilon modeling for single-material turbulence. This involves representing the multimaterial Reynolds stress for each material as a turbulent viscosity times the rate of strain based on the mean velocity of that material. The multimaterial turbulent viscosity is related to the fluctuational kinetic energy kappa, and the rate of fluctuational energy dissipation epsilon, for each material. Hence a set of kappa and epsilon equations must be solved, together with mean mass and momentum conservation equations, for each material. Both kappa and the turbulent viscosities enter into the momentum exchange force. The theory is applied to (a) calculation of the drag force on a sphere fixed in a uniform flow, (b) calculation of the settling rate in a suspension and (c) calculation of velocity profiles in the pneumatic transport of solid particles in a pipe.
Electronic Structure Theory | Materials Science | NREL
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Electronic Structure Theory An image of multiple, interconnecting red and blue particles Using high-performance computing, NREL applies electronic structure theory to design and discover materials for energy applications. This includes detailed studies of the physical mechanisms that determine the material's behavior on an atomistic level. Learn more about high-performance computing. Key Research Areas Materials by Design NREL leads the U.S. Department of Energy's Center for Next Generation of
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Ward, B. F. L.
2008-01-01
We show that it is possible to improve the infrared aspects of the standard treatment of the DGLAP-CS evolution theory to take into account a large class of higher-order corrections that significantly improve the precision of the theory for any given level of fixed-order calculation of its respective kernels. We illustrate the size of the effects we resum using the moments of the parton distributions.
Supergroup formulation of Plebanski theory of gravity
Ramirez, C.; Rosales, E.
2009-04-20
General relativity can be formulated as a SU(2) BF-theory with constraints, as shown by Plebanski. Jacobson has given a SL(2, C) invariant fermionic extension of it, from which supergravity turns out [6]. We present a supersymmetric, Sp(2|1) invariant extension of the theory of Plebanski. Consistency requires that the constraints are properly generalized, resulting as well the action of supergravity.
Julian Schwinger and the Source Theory
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Julian Schwinger and the Source Theory Resources with Additional Information Julian S. Schwinger received the 1965 Nobel Prize in Physics for his "fundamental work in quantum electrodynamics, with deep-ploughing consequences for the physics of elementary particles". "The theoretical achievements of Schwinger and [Richard] Feynman in the late 1940s and early 1950s ignited a revolution in quantum field theory and laid the foundations for much of the spectacular progress that has
Perturbation theory in light-cone quantization
Langnau, A.
1992-01-01
A thorough investigation of light-cone properties which are characteristic for higher dimensions is very important. The easiest way of addressing these issues is by analyzing the perturbative structure of light-cone field theories first. Perturbative studies cannot be substituted for an analysis of problems related to a nonperturbative approach. However, in order to lay down groundwork for upcoming nonperturbative studies, it is indispensable to validate the renormalization methods at the perturbative level, i.e., to gain control over the perturbative treatment first. A clear understanding of divergences in perturbation theory, as well as their numerical treatment, is a necessary first step towards formulating such a program. The first objective of this dissertation is to clarify this issue, at least in second and fourth-order in perturbation theory. The work in this dissertation can provide guidance for the choice of counterterms in Discrete Light-Cone Quantization or the Tamm-Dancoff approach. A second objective of this work is the study of light-cone perturbation theory as a competitive tool for conducting perturbative Feynman diagram calculations. Feynman perturbation theory has become the most practical tool for computing cross sections in high energy physics and other physical properties of field theory. Although this standard covariant method has been applied to a great range of problems, computations beyond one-loop corrections are very difficult. Because of the algebraic complexity of the Feynman calculations in higher-order perturbation theory, it is desirable to automatize Feynman diagram calculations so that algebraic manipulation programs can carry out almost the entire calculation. This thesis presents a step in this direction. The technique we are elaborating on here is known as light-cone perturbation theory.
Jack Shlachter presents Jews in Theory
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Jack Shlachter presents Jews in Theory Jack Shlachter presents Jews in Theory WHEN: Oct 04, 2015 3:00 PM - 4:00 PM WHERE: Bradbury Science Museum 1350 Central Ave, Los Alamos, NM 87544 USA SPEAKER: Jack Shlachter, Acting Division Leader, Theoretical Division at Los Alamos National Laboratory CATEGORY: Bradbury INTERNAL: Calendar Login Jack Shlachter Event Description A special presentation about the history of Jews in Los Alamos National Laboratory's Theoretical Division. A snapshot of the
Computational Research and Theory (CRT) Facility
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Computational Research and Theory (CRT) Facility Community Environmental Documents Tours Community Programs Friends of Berkeley Lab ⇒ Navigate Section Community Environmental Documents Tours Community Programs Friends of Berkeley Lab Project Description Wang Hall, previously the Computational Research and Theory Facility, is the new home for high performance computing at LBNL and houses the National Energy Research Scientific Computing Center (NERSC). NERSC supports DOE's mission to discover,
Fabrication of nanoporous membranes for tuning microbial interactions and biochemical reactions
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Shankles, Peter G.; Timm, Andrea C.; Doktycz, Mitchel J.; Retterer, Scott T.
2015-10-21
Here we describe how new strategies for combining conventional photo- and soft- lithographic techniques with high-resolution patterning and etching strategies are needed in order to produce multi-scale fluidic platforms that address the full range of functional scales seen in complex biological and chemical systems. The smallest resolution required for an application often dictates the fabrication method used. Micromachining and micro-powder blasting yield higher throughput, but lack the resolution needed to fully address biological and chemical systems at the cellular and molecular scales. In contrast, techniques such as electron beam lithography or nanoimprinting allow nanoscale resolution, but are traditionally considered costlymore » and slow. Other techniques such as photolithography or soft lithography have characteristics between these extremes. Combining these techniques to fabricate multi-scale or hybrid fluidics allows fundamental biological and chemical questions can be answered. In this study, a combination of photolithography and electron beam lithography are used to produce two multi-scale fluidic devices that incorporate porous membranes into complex fluidic networks to control the flow of energy, information, and materials in chemical form. In the first device, materials and energy were used to support chemical reactions. A nanoporous membrane fabricated with e-beam lithography separates two parallel, serpentine channels. Photolithography was used to write microfluidic channels around the membrane. The pores were written at 150nm and reduced in size with silicon dioxide deposition from plasma enhanced chemical vapor deposition (PECVD) and atomic layer deposition (ALD). Using this method, the molecular weight cutoff (MWCO) of the membrane can be adapted to the system of interest. In the second approach, photolithography was used to fabricate 200nm thin pores. The pores confined microbes and allowed energy replenishment from a media perfusion
Fabrication of nanoporous membranes for tuning microbial interactions and biochemical reactions
Shankles, Peter G.; Timm, Andrea C.; Doktycz, Mitchel J.; Retterer, Scott T.
2015-10-21
Here we describe how new strategies for combining conventional photo- and soft- lithographic techniques with high-resolution patterning and etching strategies are needed in order to produce multi-scale fluidic platforms that address the full range of functional scales seen in complex biological and chemical systems. The smallest resolution required for an application often dictates the fabrication method used. Micromachining and micro-powder blasting yield higher throughput, but lack the resolution needed to fully address biological and chemical systems at the cellular and molecular scales. In contrast, techniques such as electron beam lithography or nanoimprinting allow nanoscale resolution, but are traditionally considered costly and slow. Other techniques such as photolithography or soft lithography have characteristics between these extremes. Combining these techniques to fabricate multi-scale or hybrid fluidics allows fundamental biological and chemical questions can be answered. In this study, a combination of photolithography and electron beam lithography are used to produce two multi-scale fluidic devices that incorporate porous membranes into complex fluidic networks to control the flow of energy, information, and materials in chemical form. In the first device, materials and energy were used to support chemical reactions. A nanoporous membrane fabricated with e-beam lithography separates two parallel, serpentine channels. Photolithography was used to write microfluidic channels around the membrane. The pores were written at 150nm and reduced in size with silicon dioxide deposition from plasma enhanced chemical vapor deposition (PECVD) and atomic layer deposition (ALD). Using this method, the molecular weight cutoff (MWCO) of the membrane can be adapted to the system of interest. In the second approach, photolithography was used to fabricate 200nm thin pores. The pores confined microbes and allowed energy replenishment from a media perfusion channel. The
New Dualities in Supersymmetric Chiral Gauge Theories (Journal...
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When F N + 3 the theory flows to a superconformal fixed point in the infrared, and new dual descriptions of this theory are uncovered. The theory with odd N admits...
Solvent Exchange in Liquid Methanol and Rate Theory
Dang, Liem X.; Schenter, Gregory K.
2016-01-01
To enhance our understanding of the solvent exchange mechanism in liquid methanol, we report a systematic study of this process using molecular dynamics simulations. We use transition state theory, the Impey-Madden-McDonald method, the reactive flux method, and Grote-Hynes theory to compute the rate constants for this process. Solvent coupling was found to dominate, resulting in a significantly small transmission coefficient. We predict a positive activation volume for the methanol exchange process. The essential features of the dynamics of the system as well as the pressure dependence are recovered from a Generalized Langevin Equation description of the dynamics. We find that the dynamics and response to anharmonicity can be decomposed into two time regimes, one corresponding to short time response (< 0.1 ps) and long time response (> 5 ps). An effective characterization of the process results from launching dynamics from the planar hypersurface corresponding to Grote-Hynes theory. This results in improved numerical convergence of correlation functions. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.
Kinetic theory of nonlinear transport phenomena in complex plasmas
Mishra, S. K. [Institute for Plasma Research (IPR), Gandhinagar 382428 (India); Sodha, M. S. [Centre for Energy Studies (CES), Indian Institute of Technology Delhi (IITD), New Delhi 110016 (India)
2013-03-15
In contrast to the prevalent use of the phenomenological theory of transport phenomena, a number of transport properties of complex plasmas have been evaluated by using appropriate expressions, available from the kinetic theory, which are based on Boltzmann's transfer equation; in particular, the energy dependence of the electron collision frequency has been taken into account. Following the recent trend, the number and energy balance of all the constituents of the complex plasma and the charge balance on the particles is accounted for; the Ohmic loss has also been included in the energy balance of the electrons. The charging kinetics for the complex plasma comprising of uniformly dispersed dust particles, characterized by (i) uniform size and (ii) the Mathis, Rumpl, and Nordsieck power law of size distribution has been developed. Using appropriate expressions for the transport parameters based on the kinetic theory, the system of equations has been solved to investigate the parametric dependence of the complex plasma transport properties on the applied electric field and other plasma parameters; the results are graphically illustrated.
DOE R&D Accomplishments [OSTI]
Weinberg, Alvin M.; Noderer, L. C.
1951-08-10
The previous section of this book deals with the general problem of neutron diffusion. In this sequel we shall apply the results obtained already to the theory of slow neutron chain reacting systems.
DOE Theory Focus Session on Hydrogen Storage Materials | Department of
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Energy Theory Focus Session on Hydrogen Storage Materials DOE Theory Focus Session on Hydrogen Storage Materials This agenda provides information about the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006. theory_session_agenda.pdf (156.76 KB) More Documents & Publications U.S. Department of Energy Theorty Focus Session on Hydrogen Storage Materials Summary Report from Theory Focus Session on Hydrogen Storage Materials Summary Report from DOE Theory Focus Session on
Nonlinear eigenvalue problems in Density Functional Theory calculations
Fattebert, J
2009-08-28
Developed in the 1960's by W. Kohn and coauthors, Density Functional Theory (DFT) is a very popular quantum model for First-Principles simulations in chemistry and material sciences. It allows calculations of systems made of hundreds of atoms. Indeed DFT reduces the 3N-dimensional Schroedinger electronic structure problem to the search for a ground state electronic density in 3D. In practice it leads to the search for N electronic wave functions solutions of an energy minimization problem in 3D, or equivalently the solution of an eigenvalue problem with a non-linear operator.
SEACAS Theory Manuals: Part II. Nonlinear Continuum Mechanics
Attaway, S.W.; Laursen, T.A.; Zadoks, R.I.
1998-09-01
This report summarizes the key continuum mechanics concepts required for the systematic prescription and numerical solution of finite deformation solid mechanics problems. Topics surveyed include measures of deformation appropriate for media undergoing large deformations, stress measures appropriate for such problems, balance laws and their role in nonlinear continuum mechanics, the role of frame indifference in description of large deformation response, and the extension of these theories to encompass two dimensional idealizations, structural idealizations, and rigid body behavior. There are three companion reports that describe the problem formulation, constitutive modeling, and finite element technology for nonlinear continuum mechanics systems.
Structural and Biochemical Studies of Actin in Complex with Synthetic Macrolide Tail Analogues
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Pereira, Jose H.; Petchprayoon, Chutima; Hoepker, Alexander C.; Moriarty, Nigel W.; Fink, Sarah J.; Cecere, Giuseppe; Paterson, Ian; Adams, Paul D.; Marriott, Gerard
2014-07-22
The actin filament-binding and filament-severing activities of the aplyronine, kabiramide, and reidispongiolide families of marine macrolides are located within the hydrophobic tail region of the molecule. Two synthetic tail analogues of aplyronine C (SF-01 and GC-04) are shown to bind to G-actin with dissociation constants of (285±33) and (132±13) nM, respectively. The crystal structures of actin complexes with GC-04, SF-01, and kabiramide C reveal a conserved mode of tail binding within the cleft that forms between subdomains (SD) 1 and 3. Our studies support the view that filament severing is brought about by specific binding of the tail region tomore » the SD1/SD3 cleft on the upper protomer, which displaces loop-D from the lower protomer on the same half-filament. With previous studies showing that the GC-04 analogue can sever actin filaments, it is argued that the shorter complex lifetime of tail analogues with F-actin would make them more effective at severing filaments compared with plasma gelsolin. In conclusion, structure-based analyses are used to suggest more reactive or targetable forms of GC-04 and SF-01, which may serve to boost the capacity of the serum actin scavenging system, to generate antibody conjugates against tumor cell antigens, and to decrease sputum viscosity in children with cystic fibrosis.« less
Density Functional Theory Approach to Nuclear Fission (Conference...
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Towards Inflation in String Theory (Technical Report) | SciTech...
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Towards Inflation in String Theory Citation Details In-Document Search Title: Towards Inflation in String Theory We investigate the embedding of brane inflation into stable ...
Density Functional Theory Study of Surface Carbonate Formation...
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Density Functional Theory Study of Surface Carbonate Formation on BaO(001) Citation Details In-Document Search Title: Density Functional Theory Study of Surface Carbonate Formation ...
Theory and Modeling of Weakly Bound/Physisorbed Materials for...
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Theory and Modeling of Weakly BoundPhysisorbed Materials for Hydrogen Storage Theory and Modeling of Weakly BoundPhysisorbed Materials for Hydrogen Storage Presentation on the ...
Deconfinement in Yang-Mills Theory through Toroidal Compactification...
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An Effective Theory of Dirac Dark Matter (Journal Article) |...
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Journal Article: An Effective Theory of Dirac Dark Matter Citation Details In-Document Search Title: An Effective Theory of Dirac Dark Matter A stable Dirac fermion with ...
Summary Report from DOE Theory Focus Session on Hydrogen Storage...
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Error Analysis in Nuclear Density Functional Theory (Journal...
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Error Analysis in Nuclear Density Functional Theory Citation Details In-Document Search Title: Error Analysis in Nuclear Density Functional Theory Authors: Schunck, N ; McDonnell,...
Error Analysis in Nuclear Density Functional Theory (Journal...
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Local Three-Nucleon Interaction from Chiral Effective Field Theory...
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Catalysis by Design: Bridging the Gap between Theory and Experiments...
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between Theory and Experiments Catalysis by Design: Bridging the Gap between Theory and Experiments Poster presentation at the 2007 Diesel Engine-Efficiency & Emissions Research ...
Theory, modeling and evaluations for the fuel cycle (Conference...
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Theory, modeling and evaluations for the fuel cycle Citation Details In-Document Search Title: Theory, modeling and evaluations for the fuel cycle Authors: Talou, Patrick 1 + ...
Heavy Quarks, QCD, and Effective Field Theory (Technical Report...
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Report Number(s): DOEER41376-1 DOE Contract Number: ... Language: English Subject: 72 PHYSICS OF ELEMENTARY ... Soft-Collinear Effective Theory, Effective Field Theories ...
The Effective Field Theory of Dark Matter Direct Detection (Journal...
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Surface theory of a family of topological Kondo insulators (Journal...
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Theory of factors limiting high gradient operation of warm acceleratin...
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Theory of Defect-Induced Non-Radiative Recombination. (Conference...
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Conference: Theory of Defect-Induced Non-Radiative Recombination. Citation Details In-Document Search Title: Theory of Defect-Induced Non-Radiative Recombination. Authors: Modine, ...
Optimized nested Markov chain Monte Carlo sampling: theory (Conference...
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Chapter 5. Modern theories of carbon-based electrochemical capacitors...
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Book: Chapter 5. Modern theories of carbon-based electrochemical capacitors Citation Details In-Document Search Title: Chapter 5. Modern theories of carbon-based electrochemical ...
A Linear Theory of Microwave Instability in Electron Storage...
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Journal Article: A Linear Theory of Microwave Instability in Electron Storage Rings Citation Details In-Document Search Title: A Linear Theory of Microwave Instability in Electron...
S-duality of nonsupersymmetric gauge theories (Journal Article...
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The Effective Field Theory of Cosmological Large Scale Structures...
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Simulation and Theory of Ions at Atmospherically Relevant Aqueous...
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Chiral effective field theory predictions for muon capture on...
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Green's function multiple-scattering theory with a truncated...
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DOE Science Showcase - Fission Theory | OSTI, US Dept of Energy...
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Fission Theory A predictive theory of nuclear fission has eluded physicists since 1939. ... Additional Links of Interest Office of Nuclear Energy, DOE Nuclear Physics, DOE Office ...
MaRIE theory, modeling and computation roadmap executive summary...
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Theory, modeling and evaluations for the fuel cycle (Conference...
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Application of Random Vibration Theory Methodology for Seismic...
Application of Random Vibration Theory Methodology for Seismic Soil-Structure Interaction Analysis Application of Random Vibration Theory Methodology for Seismic Soil-Structure...
Dissipative Effects in the Effective Field Theory of Inflation...
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Title: Dissipative Effects in the Effective Field Theory of Inflation We generalize the effective field theory of single clock inflation to include dissipative effects. Working in ...
Evolutionary theory, web-search technology combine for DNA analysis
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Sequedex: bioinformatics breakthrough Evolutionary theory, web-search technology combine ... Evolutionary theory, web-search technology combine for DNA analysis Bioinformatics ...
Differentiable but exact formulation of density-functional theory
Kvaal, Simen Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD
2014-05-14
The universal density functional F of density-functional theory is a complicated and ill-behaved function of the density—in particular, F is not differentiable, making many formal manipulations more complicated. While F has been well characterized in terms of convex analysis as forming a conjugate pair (E, F) with the ground-state energy E via the Hohenberg–Kohn and Lieb variation principles, F is nondifferentiable and subdifferentiable only on a small (but dense) subset of its domain. In this article, we apply a tool from convex analysis, Moreau–Yosida regularization, to construct, for any ε > 0, pairs of conjugate functionals ({sup ε}E, {sup ε}F) that converge to (E, F) pointwise everywhere as ε → 0{sup +}, and such that {sup ε}F is (Fréchet) differentiable. For technical reasons, we limit our attention to molecular electronic systems in a finite but large box. It is noteworthy that no information is lost in the Moreau–Yosida regularization: the physical ground-state energy E(v) is exactly recoverable from the regularized ground-state energy {sup ε}E(v) in a simple way. All concepts and results pertaining to the original (E, F) pair have direct counterparts in results for ({sup ε}E, {sup ε}F). The Moreau–Yosida regularization therefore allows for an exact, differentiable formulation of density-functional theory. In particular, taking advantage of the differentiability of {sup ε}F, a rigorous formulation of Kohn–Sham theory is presented that does not suffer from the noninteracting representability problem in standard Kohn–Sham theory.
National Computational Infrastructure for Lattice Gauge Theory
Brower, Richard C.
2014-04-15
SciDAC-2 Project The Secret Life of Quarks: National Computational Infrastructure for Lattice Gauge Theory, from March 15, 2011 through March 14, 2012. The objective of this project is to construct the software needed to study quantum chromodynamics (QCD), the theory of the strong interactions of sub-atomic physics, and other strongly coupled gauge field theories anticipated to be of importance in the energy regime made accessible by the Large Hadron Collider (LHC). It builds upon the successful efforts of the SciDAC-1 project National Computational Infrastructure for Lattice Gauge Theory, in which a QCD Applications Programming Interface (QCD API) was developed that enables lattice gauge theorists to make effective use of a wide variety of massively parallel computers. This project serves the entire USQCD Collaboration, which consists of nearly all the high energy and nuclear physicists in the United States engaged in the numerical study of QCD and related strongly interacting quantum field theories. All software developed in it is publicly available, and can be downloaded from a link on the USQCD Collaboration web site, or directly from the github repositories with entrance linke http://usqcd-software.github.io
Measuring Time to Biochemical Failure in the TROG 96.01 Trial: When Should the Clock Start Ticking?
Denham, James W.; Steigler, Allison; Kumar, Mahesh; Lamb, David S.; Joseph, David; Spry, Nigel A.; Tai, Keen-Hun; Atkinson, Chris; Turner, Sandra FRANZCR; Greer, Peter B.; Gleeson, Paul S.; D'Este, Catherine
2009-11-15
Purpose: We sought to determine whether short-term neoadjuvant androgen deprivation (STAD) duration influences the optimal time point from which Phoenix fail (time to biochemical failure; TTBF) should be measured. Methods and Materials: In the Trans-Tasman Radiation Oncology Group 96.01 trial, men with locally advanced prostate cancer were randomized to 3 or 6 months STAD before and during prostatic irradiation (XRT) or to XRT alone. The prognostic value of TTBF measured from the end of radiation (ERT) and randomization were compared using Cox models. Results: Between 1996 and 2000, 802 eligible patients were randomized. In 436 men with Phoenix failure, TTBF measured from randomization was a powerful predictor of prostate cancer-specific survival and marginally more accurate than TTBF measured from ERT in Cox models. Insufficient data were available to confirm that TTBF measured from testosterone recovery may also be a suitable option. Conclusions: TTBF measured from randomization (commencement of therapy) performed well in this trial dataset and will be a convenient option if this finding holds in other datasets that include long-term androgen deprivation data.
Theory of RBE. Technical progress report
Katz, Robert
1983-08-01
Dye films and alanine are being studied for application as dosimetric substances in relation to track theory. The objective is to test track theory with dosimeters whose sensitive target is about one manometer in size. Results with the dye films give good agreement with a slightly modified track theory. Cellular radiosensitivity parameters have been fitted to inactivation data obtained with particles up to neon, in the grain-count regime, and then returning to the basic model of a single on-target detector to calculate the track width regime. A new model has been created for the formation of etchable tracks in plastics. The model is consistent with some published data for CR-39, and suggest this material is another 1-hit detector. (ACR)
Neutron stars in Einstein-aether theory
Eling, Christopher; Jacobson, Ted; Miller, M. Coleman
2007-08-15
As current and future experiments probe strong gravitational regimes around neutron stars and black holes, it is desirable to have theoretically sound alternatives to general relativity against which to test observations. Here we study the consequences of one such generalization, Einstein-aether theory, for the properties of nonrotating neutron stars. This theory has a parameter range that satisfies all current weak-field tests. We find that within this range it leads to lower maximum neutron star masses, as well as larger surface redshifts at a particular mass, for a given nuclear equation of state. For nonrotating black holes and neutron stars, the innermost stable circular orbit is only slightly modified in this theory.
Adiabatic theory for anisotropic cold molecule collisions
Pawlak, Mariusz; Shagam, Yuval; Narevicius, Edvardas; Moiseyev, Nimrod
2015-08-21
We developed an adiabatic theory for cold anisotropic collisions between slow atoms and cold molecules. It enables us to investigate the importance of the couplings between the projection states of the rotational motion of the atom about the molecular axis of the diatom. We tested our theory using the recent results from the Penning ionization reaction experiment {sup 4}He(1s2s {sup 3}S) + HD(1s{sup 2}) → {sup 4}He(1s{sup 2}) + HD{sup +}(1s) + e{sup −} [Lavert-Ofir et al., Nat. Chem. 6, 332 (2014)] and demonstrated that the couplings have strong effect on positions of shape resonances. The theory we derived provides cross sections which are in a very good agreement with the experimental findings.
Ions confined in spherical dielectric cavities modeled by a splitting field-theory
Lue, Leo; Linse, Per
2015-04-14
The properties of ions confined within spherical dielectric cavities are examined by a splitting field-theory and Monte Carlo simulations. Three types of cavities are considered: one possessing a uniform surface charge density, one with a uniform volume charge density, and one containing mobile ions. In all cases, mobile counterions are present within the dielectric sphere. The splitting theory is based on dividing the electrostatic interaction into long- and short-wavelength contributions and applying different approximations on the two contributions. The splitting theory works well for the case where the dielectric constant of the confining sphere is equal to or less than that of the medium external to the sphere. Nevertheless, by extending the theory with a virial expansion, the predictions are improved. However, when the dielectric constant of the confining sphere is greater than that of the medium outside the sphere, the splitting theory performs poorly, only qualitatively agreeing with the simulation data. In this case, the strong-coupling expansion does not seem to work well, and a modified mean-field theory where the counterions interact directly with only their own image charge gives improved predictions. The splitting theory works best for the system with a uniform surface charge density and worst for the system with a uniform volume charge density. Increasing the number of ions within the sphere, at a fixed radius, tends to increase the ion density near the surface of the sphere and leads to a depletion region in the sphere interior; however, varying the ion number does not lead to any qualitative changes in the performance of the splitting theory.
Investigation of possible observable e ects in a proposed theory of physics
Freidan, Daniel
2015-03-31
The work supported by this grant produced rigorous mathematical results on what is possible in quantum field theory. Quantum field theory is the well-established mathematical language for fundamental particle physics, for critical phenomena in condensed matter physics, and for Physical Mathematics (the numerous branches of Mathematics that have benefitted from ideas, constructions, and conjectures imported from Theoretical Physics). Proving rigorous constraints on what is possible in quantum field theories thus guides the field, puts actual constraints on what is physically possible in physical or mathematical systems described by quantum field theories, and saves the community the effort of trying to do what is proved impossible. Results were obtained in two dimensional qft (describing, e.g., quantum circuits) and in higher dimensional qft. Rigorous bounds were derived on basic quantities in 2d conformal field theories, i.e., in 2d critical phenomena. Conformal field theories are the basic objects in quantum field theory, the scale invariant theories describing renormalization group fixed points from which all qfts flow. The first known lower bounds on the 2d boundary entropy were found. This is the entropy- information content- in junctions in critical quantum circuits. For dimensions d > 2, a no-go theorem was proved on the possibilities of Cauchy fields, which are the analogs of the holomorphic fields in d = 2 dimensions, which have had enormously useful applications in Physics and Mathematics over the last four decades. This closed o the possibility of finding analogously rich theories in dimensions above 2. The work of two postdoctoral research fellows was partially supported by this grant. Both have gone on to tenure track positions.
Sleeve reaction chamber system
Northrup, M. Allen; Beeman, Barton V.; Benett, William J.; Hadley, Dean R.; Landre, Phoebe; Lehew, Stacy L.; Krulevitch, Peter A.
2009-08-25
A chemical reaction chamber system that combines devices such as doped polysilicon for heating, bulk silicon for convective cooling, and thermoelectric (TE) coolers to augment the heating and cooling rates of the reaction chamber or chambers. In addition the system includes non-silicon-based reaction chambers such as any high thermal conductivity material used in combination with a thermoelectric cooling mechanism (i.e., Peltier device). The heat contained in the thermally conductive part of the system can be used/reused to heat the device, thereby conserving energy and expediting the heating/cooling rates. The system combines a micromachined silicon reaction chamber, for example, with an additional module/device for augmented heating/cooling using the Peltier effect. This additional module is particularly useful in extreme environments (very hot or extremely cold) where augmented heating/cooling would be useful to speed up the thermal cycling rates. The chemical reaction chamber system has various applications for synthesis or processing of organic, inorganic, or biochemical reactions, including the polymerase chain reaction (PCR) and/or other DNA reactions, such as the ligase chain reaction.
Metric redefinitions in Einstein-Aether theory
Foster, Brendan Z.
2005-08-15
'Einstein-Aether' theory, in which gravity couples to a dynamical, timelike, unit-norm vector field, provides a means for studying Lorentz violation in a generally covariant setting. Demonstrated here is the effect of a redefinition of the metric and 'aether' fields in terms of the original fields and two free parameters. The net effect is a change of the coupling constants appearing in the action. Using such a redefinition, one of the coupling constants can be set to zero, simplifying studies of solutions of the theory.
Einstein-aether theory with a Maxwell field: General formalism
Balakin, Alexander B.; Lemos, José P.S.
2014-11-15
We extend the Einstein-aether theory to include the Maxwell field in a nontrivial manner by taking into account its interaction with the time-like unit vector field characterizing the aether. We also include a generic matter term. We present a model with a Lagrangian that includes cross-terms linear and quadratic in the Maxwell tensor, linear and quadratic in the covariant derivative of the aether velocity four-vector, linear in its second covariant derivative and in the Riemann tensor. We decompose these terms with respect to the irreducible parts of the covariant derivative of the aether velocity, namely, the acceleration four-vector, the shear and vorticity tensors, and the expansion scalar. Furthermore, we discuss the influence of an aether non-uniform motion on the polarization and magnetization of the matter in such an aether environment, as well as on its dielectric and magnetic properties. The total self-consistent system of equations for the electromagnetic and the gravitational fields, and the dynamic equations for the unit vector aether field are obtained. Possible applications of this system are discussed. Based on the principles of effective field theories, we display in an appendix all the terms up to fourth order in derivative operators that can be considered in a Lagrangian that includes the metric, the electromagnetic and the aether fields.
Theory and calculations of synchrotron instabilities and feedback-mechanism
Meijssen, T.E.M.
1981-08-12
The properties of the phenomenon synchrotron radiation are given with general theory on the basic processes and betatron and synchrotron oscillations. A more extended theoretical view at transverse instabilities and the influence of a damping feedback system are discussed. The longitudinal case is covered. For the calculations on the longitudinal case with M equally spaced pointbunches, with N electrons each, in the storage ring, the parasitic modes of the radio-frequency cavity were measured. A description of this is given. The values of damping rates of the longitudinal feedback system found, are as expected, but too low to damp the longitudinal instabilities calculated. This might be caused by the input data. The calculated growth rates are very sensitive to changes in frequency and width of the parasitic modes, which were measured under conditions differing slightly from the operating conditions.
Weak and strong coupling equilibration in nonabelian gauge theories
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Keegan, Liam; Kurkela, Aleksi; Romatschke, Paul; van der Schee, Wilke; Zhu, Yan
2016-04-06
In this study, we present a direct comparison studying equilibration through kinetic theory at weak coupling and through holography at strong coupling in the same set-up. The set-up starts with a homogeneous thermal state, which then smoothly transitions through an out-of-equilibrium phase to an expanding system undergoing boost-invariant flow. This first apples-to-apples comparison of equilibration provides a benchmark for similar equilibration processes in heavy-ion collisions, where the equilibration mechanism is still under debate. We find that results at weak and strong coupling can be smoothly connected by simple, empirical power-laws for the viscosity, equilibration time and entropy production of themore » system.« less
Charting an Inflationary Landscape with Random Matrix Theory
Marsh, M.C. David; McAllister, Liam; Pajer, Enrico; Wrase, Timm E-mail: mcallister@cornell.edu E-mail: timm.wrase@stanford.edu
2013-11-01
We construct a class of random potentials for N >> 1 scalar fields using non-equilibrium random matrix theory, and then characterize multifield inflation in this setting. By stipulating that the Hessian matrices in adjacent coordinate patches are related by Dyson Brownian motion, we define the potential in the vicinity of a trajectory. This method remains computationally efficient at large N, permitting us to study much larger systems than has been possible with other constructions. We illustrate the utility of our approach with a numerical study of inflation in systems with up to 100 coupled scalar fields. A significant finding is that eigenvalue repulsion sharply reduces the duration of inflation near a critical point of the potential: even if the curvature of the potential is fine-tuned to be small at the critical point, small cross-couplings in the Hessian cause the curvature to grow in the neighborhood of the critical point.
Extended Horava gravity and Einstein-aether theory
Jacobson, Ted
2010-05-15
Einstein-aether theory is general relativity coupled to a dynamical, unit timelike vector. If this vector is restricted in the action to be hypersurface orthogonal, the theory is identical to the IR limit of the extension of Horava gravity proposed by Blas, Pujolas and Sibiryakov. Hypersurface orthogonal solutions of Einstein-aether theory are solutions to the IR limit of this theory, hence numerous results already obtained for Einstein-aether theory carry over.
Cosmology in general massive gravity theories
Comelli, D.; Nesti, F.; Pilo, L. E-mail: fabrizio.nesti@aquila.infn.it
2014-05-01
We study the cosmological FRW flat solutions generated in general massive gravity theories. Such a model are obtained adding to the Einstein General Relativity action a peculiar non derivative potentials, function of the metric components, that induce the propagation of five gravitational degrees of freedom. This large class of theories includes both the case with a residual Lorentz invariance as well as the case with rotational invariance only. It turns out that the Lorentz-breaking case is selected as the only possibility. Moreover it turns out that that perturbations around strict Minkowski or dS space are strongly coupled. The upshot is that even though dark energy can be simply accounted by massive gravity modifications, its equation of state w{sub eff} has to deviate from -1. Indeed, there is an explicit relation between the strong coupling scale of perturbations and the deviation of w{sub eff} from -1. Taking into account current limits on w{sub eff} and submillimiter tests of the Newton's law as a limit on the possible strong coupling scale, we find that it is still possible to have a weakly coupled theory in a quasi dS background. Future experimental improvements on short distance tests of the Newton's law may be used to tighten the deviation of w{sub eff} form -1 in a weakly coupled massive gravity theory.
Fundamentals of the relativistic theory of gravitation
Logunov, A.A.; Mestvirishvili, M.A.
1986-01-01
An extended exposition of the relativistic theory of gravitation (RTG) proposed by Logunov, Vlasov, and Mestvirishvili is presented. The RTG was constructed uniquely on the basis of the relativity principle and the geometrization principle by regarding the gravitational field as a physical field in the spirit of Faraday and Maxwell possessing energy, momentum, and spins 2 and 0. In the theory, conservation laws for the energy, momentum, and angular momentum for the matter and gravitational field taken together are strictly satisfied. The theory explains all the existing gravitational experiments. When the evolution of the universe is analyzed, the theory leads to the conclusion that the universe is infinite and flat, and it is predicted to contain a large amount of hidden mass. This missing mass exceeds by almost 40 times the amount of matter currently observed in the universe. The RTG predicts that gravitational collapse, which for a comoving observer occurs after a finite proper time, does not lead to infinite compression of matter but is halted at a certain finite density of the collapsing body. Therefore, according to the RTG there cannot be any objects in nature in which the gravitational contraction of matter to infinite density occurs, i.e., there are no black holes.
Thermoelectrics Theory and Structure | Department of Energy
Broader source: Energy.gov (indexed) [DOE]
2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting pm013_singh_2012_o.pdf (1.45 MB) More Documents & Publications Thermoelectrics Theory and Structure Thermoelectric Materials for Automotive Applications Recent Theoretical Results for Advanced Thermoelectric Materials
Effective hadron theories from a quark model
Gardner, S.; Moniz, Ernest J.
1987-12-01
In the context of the quark exchange model of Lenz et al., effective hadron theories are constructed and the resulting physical observables compared to their ''experimental'' values as defined by the calculations using the exact quark model operators. This model study illustrates convergence issues for an effective hadron basis in a quark model in which all physical observables can be computed exactly.
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Process Design and Economics for Biochemical Conversion of Lignocellulosic Biomass to Ethanol Dilute-Acid Pretreatment and Enzymatic Hydrolysis of Corn Stover D. Humbird, R. Davis, L. Tao, C. Kinchin, D. Hsu, and A. Aden National Renewable Energy Laboratory Golden, Colorado P. Schoen, J. Lukas, B. Olthof, M. Worley, D. Sexton, and D. Dudgeon Harris Group Inc. Seattle, Washington and Atlanta, Georgia Technical Report NREL/TP-5100-47764 May 2011 NREL is a national laboratory of the U.S. Department
Hamiltonian Light-Front Ffield Theory in a Basis Function Approach
Vary, J.P.; Honkanen, H.; Li, Jun; Maris, P.; Brodsky, S.J.; Harindranath, A.; de Teramond, G.F.; Sternberg, P.; Ng, E.G.; Yang, C.
2009-05-15
Hamiltonian light-front quantum field theory constitutes a framework for the non-perturbative solution of invariant masses and correlated parton amplitudes of self-bound systems. By choosing the light-front gauge and adopting a basis function representation, we obtain a large, sparse, Hamiltonian matrix for mass eigenstates of gauge theories that is solvable by adapting the ab initio no-core methods of nuclear many-body theory. Full covariance is recovered in the continuum limit, the infinite matrix limit. There is considerable freedom in the choice of the orthonormal and complete set of basis functions with convenience and convergence rates providing key considerations. Here, we use a two-dimensional harmonic oscillator basis for transverse modes that corresponds with eigensolutions of the soft-wall AdS/QCD model obtained from light-front holography. We outline our approach, present illustrative features of some non-interacting systems in a cavity and discuss the computational challenges.
Time-reversal symmetry breaking and the field theory of quantum chaos
Simons, B.D. [Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE (United Kingdom)] [Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE (United Kingdom); Agam, O. [NEC Research Institute, 4 Independence Way, Princeton, New Jersey 08540 (United States)] [NEC Research Institute, 4 Independence Way, Princeton, New Jersey 08540 (United States); Andreev, A.V. [Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States)] [Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States)
1997-04-01
Recent studies have shown that the quantum statistical properties of systems which are chaotic in their classical limit can be expressed in terms of an effective field theory. Within this description, spectral properties are determined by low energy relaxation modes of the classical evolution operator. It is in the interaction of these modes that quantum interference effects are encoded. In this paper we review this general approach and discuss how the theory is modified to account for time-reversal symmetry breaking. To keep our discussion general, we will also briefly describe how the theory is modified by the presence of an additional discrete symmetry such as inversion. Throughout, parallels are drawn between quantum chaotic systems and the properties of weakly disordered conductors. {copyright} {ital 1997 American Institute of Physics.}
Photovoltaic System Fault Detection
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Photovoltaic System Fault Detection and Diagnostics using Laterally Primed Adaptive Resonance Theory Neural Network C. Birk Jones, Joshua S. Stein, Sigifredo Gonzalez, and Bruce H. King Sandia National Laboratories, Albuquerque, NM, 87185, U.S.A Abstract-Cost effective integration of solar photovoltaic (PV) systems requires increased reliability. This can be achieved with a robust fault detection and diagnostic (FDD) tool that auto- matically discovers faults. This paper introduces the Laterally
Biochemical Platform Processing Integration
2006-06-01
The objective of this project is to facilitate deployment of enzyme-based biomass conversion technology. The immediate goal is to explore integration issues that impact process performance and to demonstrate improved performance of the lower-cost enzymes being developed by Genencor and Novozymes.
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
429kyr Barriers * Bt-E: Pretreatment Costs * Bt-F: ... economic impact of funded R&D improvements relative to ... Rick Elander, Dan Schell, Gregg Beckham, Jim McMillan, ...
Criticism of generally accepted fundamentals and methodologies of traffic and transportation theory
Kerner, Boris S.
2015-03-10
It is explained why the set of the fundamental empirical features of traffic breakdown (a transition from free flow to congested traffic) should be the empirical basis for any traffic and transportation theory that can be reliable used for control and optimization in traffic networks. It is shown that generally accepted fundamentals and methodologies of traffic and transportation theory are not consistent with the set of the fundamental empirical features of traffic breakdown at a highway bottleneck. To these fundamentals and methodologies of traffic and transportation theory belong (i) Lighthill-Whitham-Richards (LWR) theory, (ii) the General Motors (GM) model class (for example, Herman, Gazis et al. GM model, Gipps’s model, Payne’s model, Newell’s optimal velocity (OV) model, Wiedemann’s model, Bando et al. OV model, Treiber’s IDM, Krauß’s model), (iii) the understanding of highway capacity as a particular stochastic value, and (iv) principles for traffic and transportation network optimization and control (for example, Wardrop’s user equilibrium (UE) and system optimum (SO) principles). Alternatively to these generally accepted fundamentals and methodologies of traffic and transportation theory, we discuss three-phase traffic theory as the basis for traffic flow modeling as well as briefly consider the network breakdown minimization (BM) principle for the optimization of traffic and transportation networks with road bottlenecks.
Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections
DOE R&D Accomplishments [OSTI]
Koeppl, G. W.; Karplus, Martin
1970-10-01
Although there is excellent agreement for a system such as H+H{sub 2} --> H{sub 2}+H, in which both the potential and the particle masses are symmetric, significant deviations occur for more asymmetric reactions. A detailed analysis show that the calculated differences are from the violation of two assumptions of transition-state theory.
Generalization of the Activated Complex Theory of Reaction Rates. II. Classical Mechanical Treatment
DOE R&D Accomplishments [OSTI]
Marcus, R. A.
1964-01-01
In its usual classical form activated complex theory assumes a particular expression for the kinetic energy of the reacting system -- one associated with a rectilinear motion along the reaction coordinate. The derivation of the rate expression given in the present paper is based on the general kinetic energy expression.
Communication: The simplified generalized entropy theory of glass-formation in polymer melts
Freed, Karl F.
2015-08-07
While a wide range of non-trivial predictions of the generalized entropy theory (GET) of glass-formation in polymer melts agree with a large number of observed universal and non-universal properties of these glass-formers and even for the dependence of these properties on monomer molecular structure, the huge mathematical complexity of the theory precludes its extension to describe, for instance, the perplexing, complex behavior observed for technologically important polymer films with thickness below ∼100 nm and for which a fundamental molecular theory is lacking for the structural relaxation. The present communication describes a hugely simplified version of the theory, called the simplified generalized entropy theory (SGET) that provides one component necessary for devising a theory for the structural relaxation of thin polymer films and thereby supplements the first required ingredient, the recently developed Flory-Huggins level theory for the thermodynamic properties of thin polymer films, before the concluding third step of combining all the components into the SGET for thin polymer films. Comparisons between the predictions of the SGET and the full GET for the four characteristic temperatures of glass-formation provide good agreement for a highly non-trivial model system of polymer melts with chains of the structure of poly(n-α olefins) systems where the GET has produced good agreement with experiment. The comparisons consider values of the relative backbone and side group stiffnesses such that the glass transition temperature decreases as the amount of excess free volume diminishes, contrary to general expectations but in accord with observations for poly(n-alkyl methacrylates). Moreover, the SGET is sufficiently concise to enable its discussion in a standard course on statistical mechanics or polymer physics.
Estimating Terrorist Risk with Possibility Theory
J.L. Darby
2004-11-30
This report summarizes techniques that use possibility theory to estimate the risk of terrorist acts. These techniques were developed under the sponsorship of the Department of Homeland Security (DHS) as part of the National Infrastructure Simulation Analysis Center (NISAC) project. The techniques have been used to estimate the risk of various terrorist scenarios to support NISAC analyses during 2004. The techniques are based on the Logic Evolved Decision (LED) methodology developed over the past few years by Terry Bott and Steve Eisenhawer at LANL. [LED] The LED methodology involves the use of fuzzy sets, possibility theory, and approximate reasoning. LED captures the uncertainty due to vagueness and imprecision that is inherent in the fidelity of the information available for terrorist acts; probability theory cannot capture these uncertainties. This report does not address the philosophy supporting the development of nonprobabilistic approaches, and it does not discuss possibility theory in detail. The references provide a detailed discussion of these subjects. [Shafer] [Klir and Yuan] [Dubois and Prade] Suffice to say that these approaches were developed to address types of uncertainty that cannot be addressed by a probability measure. An earlier report discussed in detail the problems with using a probability measure to evaluate terrorist risk. [Darby Methodology]. Two related techniques are discussed in this report: (1) a numerical technique, and (2) a linguistic technique. The numerical technique uses traditional possibility theory applied to crisp sets, while the linguistic technique applies possibility theory to fuzzy sets. Both of these techniques as applied to terrorist risk for NISAC applications are implemented in software called PossibleRisk. The techniques implemented in PossibleRisk were developed specifically for use in estimating terrorist risk for the NISAC program. The LEDTools code can be used to perform the same linguistic evaluation as
Theory & Computation > Research > The Energy Materials Center at Cornell
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Theory & Computation In This Section Computation & Simulation Theory & Computation Computation & Simulation
The Evolution of Soft Collinear Effective Theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Lee, Christopher
2015-02-25
Soft Collinear Effective Theory (SCET) is an effective field theory of Quantum Chromodynamics (QCD) for processes where there are energetic, nearly lightlike degrees of freedom interacting with one another via soft radiation. SCET has found many applications in high-energy and nuclear physics, especially in recent years the physics of hadronic jets in e+e-, lepton-hadron, hadron-hadron, and heavy-ion collisions. SCET can be used to factorize multi-scale cross sections in these processes into single-scale hard, collinear, and soft functions, and to evolve these through the renormalization group to resum large logarithms of ratios of the scales that appear in the QCD perturbativemore » expansion, as well as to study properties of nonperturbative effects. We overview the elementary concepts of SCET and describe how they can be applied in high-energy and nuclear physics.« less
On partially massless theory in 3 dimensions
Alexandrov, Sergei; Deffayet, Cédric
2015-03-24
We analyze the first-order formulation of the ghost-free bigravity model in three-dimensions known as zwei-dreibein gravity. For a special choice of parameters, it was argued to have an additional gauge symmetry and give rise to a partially massless theory. We provide a thorough canonical analysis and identify that whether the theory becomes partially massless depends on the form of the stability condition of the secondary constraint responsible for the absence of the ghost. Generically, it is found to be an equation for a Lagrange multiplier implying that partially massless zwei-dreibein gravity does not exist. However, for special backgrounds this condition is identically satisfied leading to the presence of additional symmetries, which however disappear at quadratic order in perturbations.
Neutralino dark matter in BMSSM effective theory
Berg, Marcus; Edsj, Joakim; Lundstrm, Erik; Sjrs, Stefan; Gondolo, Paolo E-mail: edsjo@physto.se E-mail: erik@physto.se
2009-08-01
We study thermal neutralino dark matter in an effective field theory extension of the MSSM, called ''Beyond the MSSM'' (BMSSM) in Dine, Seiberg and Thomas (2007). In this class of effective field theories, the field content of the MSSM is unchanged, but the little hierarchy problem is alleviated by allowing small corrections to the Higgs/higgsino part of the Lagrangian. We perform parameter scans and compute the dark matter relic density. The light higgsino LSP scenario is modified the most; we find new regions of parameter space compared to the standard MSSM. This involves interesting interplay between the WMAP dark matter bounds and the LEP chargino bound. We also find some changes for gaugino LSPs, partly due to annihilation through a Higgs resonance, and partly due to coannihilation with light top squarks in models that are ruled in by the new effective terms.
Exploring theory space with Monte Carlo reweighting
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun
2014-10-13
Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. Specifically, we suggest procedures that allow more efficient collaboration between theorists andmore » experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.« less
Thermodynamics in variable speed of light theories
Racker, Juan [CONICET, Centro Atomico Bariloche, Avenida Bustillo 9500 (8400), San Carlos De Bariloche (Argentina); Facultad de Ciencias Astronomicas y Geofisicas, Universidad Nacional de La Plata, Paseo del Bosque S/N (1900), La Plata (Argentina); Sisterna, Pablo [Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Funes 3350 (7600), Mar del Plata (Argentina); Vucetich, Hector [Facultad de Ciencias Astronomicas y Geofisicas, Universidad Nacional de La Plata, Paseo del Bosque S/N (1900), La Plata (Argentina)
2009-10-15
The perfect fluid in the context of a covariant variable speed of light theory proposed by J. Magueijo is studied. On the one hand the modified first law of thermodynamics together with a recipe to obtain equations of state are obtained. On the other hand the Newtonian limit is performed to obtain the nonrelativistic hydrostatic equilibrium equation for the theory. The results obtained are used to determine the time variation of the radius of Mercury induced by the variability of the speed of light (c), and the scalar contribution to the luminosity of white dwarfs. Using a bound for the change of that radius and combining it with an upper limit for the variation of the fine structure constant, a bound on the time variation of c is set. An independent bound is obtained from luminosity estimates for Stein 2015B.
Exploring theory space with Monte Carlo reweighting
Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun
2014-10-13
Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. Specifically, we suggest procedures that allow more efficient collaboration between theorists and experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.
Working Group Report: Lattice Field Theory
Blum, T.; et al.,
2013-10-22
This is the report of the Computing Frontier working group on Lattice Field Theory prepared for the proceedings of the 2013 Community Summer Study ("Snowmass"). We present the future computing needs and plans of the U.S. lattice gauge theory community and argue that continued support of the U.S. (and worldwide) lattice-QCD effort is essential to fully capitalize on the enormous investment in the high-energy physics experimental program. We first summarize the dramatic progress of numerical lattice-QCD simulations in the past decade, with some emphasis on calculations carried out under the auspices of the U.S. Lattice-QCD Collaboration, and describe a broad program of lattice-QCD calculations that will be relevant for future experiments at the intensity and energy frontiers. We then present details of the computational hardware and software resources needed to undertake these calculations.
Exploring theory space with Monte Carlo reweighting
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun
2014-10-13
Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. In particular, we suggest procedures that allow more efficient collaboration between theoristsmoreand experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.less
The Evolution of Soft Collinear Effective Theory
Lee, Christopher
2015-02-25
Soft Collinear Effective Theory (SCET) is an effective field theory of Quantum Chromodynamics (QCD) for processes where there are energetic, nearly lightlike degrees of freedom interacting with one another via soft radiation. SCET has found many applications in high-energy and nuclear physics, especially in recent years the physics of hadronic jets in e^{+}e^{-}, lepton-hadron, hadron-hadron, and heavy-ion collisions. SCET can be used to factorize multi-scale cross sections in these processes into single-scale hard, collinear, and soft functions, and to evolve these through the renormalization group to resum large logarithms of ratios of the scales that appear in the QCD perturbative expansion, as well as to study properties of nonperturbative effects. We overview the elementary concepts of SCET and describe how they can be applied in high-energy and nuclear physics.
Density functional theory for carbon dioxide crystal
Chang, Yiwen; Mi, Jianguo Zhong, Chongli
2014-05-28
We present a density functional approach to describe the solid?liquid phase transition, interfacial and crystal structure, and properties of polyatomic CO{sub 2}. Unlike previous phase field crystal model or density functional theory, which are derived from the second order direct correlation function, the present density functional approach is based on the fundamental measure theory for hard-sphere repulsion in solid. More importantly, the contributions of enthalpic interactions due to the dispersive attractions and of entropic interactions arising from the molecular architecture are integrated in the density functional model. Using the theoretical model, the predicted liquid and solid densities of CO{sub 2} at equilibrium triple point are in good agreement with the experimental values. Based on the structure of crystal-liquid interfaces in different planes, the corresponding interfacial tensions are predicted. Their respective accuracies need to be tested.
{tau} decays and chiral perturbation theory
Colangelo, G.; Finkemeier, M.; Urech, R.
1996-10-01
In a small window of phase space, chiral perturbation theory can be used to make standard model predictions for {tau} decays into two and three pions. For {tau}{r_arrow}2{pi}{nu}{sub {tau}}, we give the analytical result for the relevant form factor {ital F}{sub {ital V}} up to two loops, then calculate the differential spectrum and compare with available data. For {tau}{r_arrow}3{pi}{nu}{sub {tau}}, we have calculated the hadronic matrix element to one loop. We discuss the decomposition of the three pion states into partition states and we give detailed predictions for the decay in terms of structure functions. We also compare with low energy predictions of meson dominance models. Overall, we find good agreement, but also some interesting discrepancies, which might have consequences beyond the limit of validity of chiral perturbation theory. {copyright} {ital 1996 The American Physical Society.}
From Entropic Dynamics to Quantum Theory
Caticha, Ariel
2009-12-08
Non-relativistic quantum theory is derived from information codified into an appropriate statistical model. The basic assumption is that there is an irreducible uncertainty in the location of particles so that the configuration space is a statistical manifold. The dynamics then follows from a principle of inference, the method of Maximum Entropy. The concept of time is introduced as a convenient way to keep track of change. The resulting theory resembles both Nelson's stochastic mechanics and general relativity. The statistical manifold is a dynamical entity: its geometry determines the evolution of the probability distribution which, in its turn, reacts back and determines the evolution of the geometry. There is a new quantum version of the equivalence principle: 'osmotic' mass equals inertial mass. Mass and the phase of the wave function are explained as features of purely statistical origin.
Astrophysical data analysis with information field theory
Enßlin, Torsten
2014-12-05
Non-parametric imaging and data analysis in astrophysics and cosmology can be addressed by information field theory (IFT), a means of Bayesian, data based inference on spatially distributed signal fields. IFT is a statistical field theory, which permits the construction of optimal signal recovery algorithms. It exploits spatial correlations of the signal fields even for nonlinear and non-Gaussian signal inference problems. The alleviation of a perception threshold for recovering signals of unknown correlation structure by using IFT will be discussed in particular as well as a novel improvement on instrumental self-calibration schemes. IFT can be applied to many areas. Here, applications in in cosmology (cosmic microwave background, large-scale structure) and astrophysics (galactic magnetism, radio interferometry) are presented.
Extreme neutron stars from Extended Theories of Gravity
Astashenok, Artyom V.; Capozziello, Salvatore; Odintsov, Sergei D. E-mail: capozziello@na.infn.it
2015-01-01
We discuss neutron stars with strong magnetic mean fields in the framework of Extended Theories of Gravity. In particular, we take into account models derived from f(R) and f(G) extensions of General Relativity where functions of the Ricci curvature invariant R and the Gauss-Bonnet invariant G are respectively considered. Dense matter in magnetic mean field, generated by magnetic properties of particles, is described by assuming a model with three meson fields and baryons octet. As result, the considerable increasing of maximal mass of neutron stars can be achieved by cubic corrections in f(R) gravity. In principle, massive stars with M>4M{sub ?} can be obtained. On the other hand, stable stars with high strangeness fraction (with central densities ?{sub c}?1.52.0 GeV/fm{sup 3}) are possible considering quadratic corrections of f(G) gravity. The magnetic field strength in the star center is of order 68נ10{sup 18} G. In general, we can say that other branches of massive neutron stars are possible considering the extra pressure contributions coming from gravity extensions. Such a feature can constitute both a probe for alternative theories and a way out to address anomalous self-gravitating compact systems.
Understanding predicted shifts in diazotroph biogeography using resource competition theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Dutkiewicz, S.; Ward, B. A.; Scott, J. R.; Follows, M. J.
2014-10-08
We examine the sensitivity of the biogeography of nitrogen fixers to a warming climate and increased aeolian iron deposition in the context of a global earth system model. We employ concepts from the resource-ratio theory to provide a simplifying and transparent interpretation of the results. First we demonstrate that a set of clearly defined, easily diagnosed provinces are consistent with the theory. Using this framework we show that the regions most vulnerable to province shifts and changes in diazotroph biogeography are the equatorial and South Pacific, and central Atlantic. Warmer and dustier climates favor diazotrophs due to an increase inmore » the ratio of supply rate of iron to fixed nitrogen. We suggest that the emergent provinces could be a standard diagnostic for global change models, allowing for rapid and transparent interpretation and comparison of model predictions and the underlying mechanisms. The analysis suggests that monitoring of real world province boundaries, indicated by transitions in surface nutrient concentrations, would provide a clear and easily interpreted indicator of ongoing global change.« less
Understanding predicted shifts in diazotroph biogeography using resource competition theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Dutkiewicz, S.; Ward, B. A.; Scott, J. R.; Follows, M. J.
2014-05-19
We examine the sensitivity of the biogeography of nitrogen fixers to a warming climate and increased aeolian iron deposition in the context of a global Earth System Model. We employ concepts from Resource Ratio Theory to provide a simplifying and transparent interpretation of the results. First we demonstrate that a set of clearly defined, easily diagnosed provinces are consistent with the theory. Using the framework we show that the regions most vulnerable to province shifts and changes in diazotroph biogeography are the Equatorial and South Pacific, and central Atlantic. Warmer and dustier climates favor diazotrophs due to an increase inmore » the ratio of supply rate of iron to fixed nitrogen. The analysis suggests that monitoring of real world province boundaries, indicated by transitions in surface nutrient concentrations, would provide a clear and easily interpreted indicator of ongoing global change. We suggest that the emergent provinces could be a standard diagnostic for global change models, allowing for rapid and transparent interpretation and comparison of model predictions and the underlying mechanisms.« less
Stability theory of Knudsen plasma diodes
Kuznetsov, V. I. Ender, A. Ya.
2015-11-15
A stability theory is developed for a plasma diode in which an electron beam supplied from the emitter propagates without collisions in the self-consistent electric field against the immobile ion background. An integral equation for the amplitude of the perturbed field is deduced using the Q,G method for the regime without electron reflection from a potential barrier. Analytic solutions to this equation are obtained for a number of important particular cases, and the plasma dispersion properties are examined.
A different Big Bang theory: Los Alamos
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different Big Bang theory: Los Alamos unveils explosives detection expertise February 11, 2015 Collaboration project defeats explosives threats through enhanced detection technologies LOS ALAMOS, N.M., Feb. 11, 2015-Having long kept details of its explosives capabilities under wraps, a team of Los Alamos National Laboratory scientists is now rolling out a collaborative project to defeat explosives threats through enhanced detection technologies. "We're aiming to create a collaboration of
Obstacle to populating the string theory landscape
Johnson, Matthew C; Larfors, Magdalena
2008-12-15
We construct domain walls and instantons in a class of models with coupled scalar fields, determining, in agreement with previous studies, that many such solutions contain naked timelike singularities. Vacuum bubble solutions of this type do not contain a region of true vacuum, obstructing the ability of eternal inflation to populate other vacua. We determine a criterion that potentials must satisfy to avoid the existence of such singularities and show that many domain wall solutions in type IIB string theory are singular.
Theory, Modeling and Simulation Annual Report 2000
Dixon, David A; Garrett, Bruce C; Straatsma, TP; Jones, Donald R; Studham, Scott; Harrison, Robert J; Nichols, Jeffrey A
2001-11-01
This annual report describes the 2000 research accomplishments for the Theory, Modeling, and Simulation (TM and S) directorate, one of the six research organizations in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL). EMSL is a U.S. Department of Energy (DOE) national scientific user facility and is the centerpiece of the DOE commitment to providing world-class experimental, theoretical, and computational capabilities for solving the nation's environmental problems.
Theory, Modeling and Simulation Annual Report 2000
Dixon, David A.; Garrett, Bruce C.; Straatsma, Tp; Jones, Donald R.; Studham, Ronald S.; Harrison, Robert J.; Nichols, Jeffrey A.
2001-11-01
This annual report describes the 2000 research accomplishments for the Theory, Modeling, and Simulation (TM&S) directorate, one of the six research organizations in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL). EMSL is a U.S. Department of Energy (DOE) national scientific user facility and is the centerpiece of the DOE commitment to providing world-class experimental, theoretical, and computational capabilities for solving the nation's environmental problems.
Photovoltaic Theory and Modeling - Energy Innovation Portal
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Photovoltaic Theory and Modeling Los Alamos National Laboratory Contact LANL About This Technology Effect of Ligands on semiconductor QD DOS (quantum chemistry calculations) Effect of Ligands on semiconductor QD DOS (quantum chemistry calculations) Technology Marketing SummaryThe scientists developing this capability welcome the opportunity to unite with industry and advance its potential.DescriptionAs the solar industry works to build the infrastructure necessary to make electricity from
Quantitative luminescence imaging system
Erwin, D.N.; Kiel, J.L.; Batishko, C.R.; Stahl, K.A.
1990-08-14
The QLIS images and quantifies low-level chemiluminescent reactions in an electromagnetic field. It is capable of real time nonperturbing measurement and simultaneous recording of many biochemical and chemical reactions such as luminescent immunoassays or enzyme assays. The system comprises image transfer optics, a low-light level digitizing camera with image intensifying microchannel plates, an image process or, and a control computer. The image transfer optics may be a fiber image guide with a bend, or a microscope, to take the light outside of the RF field. Output of the camera is transformed into a localized rate of cumulative digitalized data or enhanced video display or hard-copy images. The system may be used as a luminescent microdosimetry device for radiofrequency or microwave radiation, as a thermal dosimeter, or in the dosimetry of ultra-sound (sonoluminescence) or ionizing radiation. It provides a near-real-time system capable of measuring the extremely low light levels from luminescent reactions in electromagnetic fields in the areas of chemiluminescence assays and thermal microdosimetry, and is capable of near-real-time imaging of the sample to allow spatial distribution analysis of the reaction. It can be used to instrument three distinctly different irradiation configurations, comprising (1) RF waveguide irradiation of a small Petri-dish-shaped sample cell, (2) RF irradiation of samples in a microscope for the microscopic imaging and measurement, and (3) RF irradiation of small to human body-sized samples in an anechoic chamber. 22 figs.
Quantitative luminescence imaging system
Erwin, David N.; Kiel, Johnathan L.; Batishko, Charles R.; Stahl, Kurt A.
1990-01-01
The QLIS images and quantifies low-level chemiluminescent reactions in an electromagnetic field. It is capable of real time nonperturbing measurement and simultaneous recording of many biochemical and chemical reactions such as luminescent immunoassays or enzyme assays. The system comprises image transfer optics, a low-light level digitizing camera with image intensifying microchannel plates, an image process or, and a control computer. The image transfer optics may be a fiber image guide with a bend, or a microscope, to take the light outside of the RF field. Output of the camera is transformed into a localized rate of cumulative digitalized data or enhanced video display or hard-copy images. The system may be used as a luminescent microdosimetry device for radiofrequency or microwave radiation, as a thermal dosimeter, or in the dosimetry of ultra-sound (sonoluminescence) or ionizing radiation. It provides a near-real-time system capable of measuring the extremely low light levels from luminescent reactions in electromagnetic fields in the areas of chemiluminescence assays and thermal microdosimetry, and is capable of near-real-time imaging of the sample to allow spatial distribution analysis of the reaction. It can be used to instrument three distinctly different irradiation configurations, comprising (1) RF waveguide irradiation of a small Petri-dish-shaped sample cell, (2) RF irradiation of samples in a microscope for the microscopie imaging and measurement, and (3) RF irradiation of small to human body-sized samples in an anechoic chamber.
Hidalgo, Alejandro A.; Montecinos, Viviana P.; Paredes, Roberto; Godoy, Alejandro S.; McNerney, Eileen M.; Tovar, Heribelt; Pantoja, Diego; Johnson, Candace; Trump, Donald; Onate, Sergio A.
2011-08-19
Highlights: {yields} Fibroblasts from benign and carcinoma-associated stroma were biochemically characterized for VDR and GR function as transcription factors in prostate stroma cell microenvironment. {yields} Decreased SRC-1/CBP coactivators recruitment to VDR and GR may result in hormone resistance to 1,25D{sub 3} in stromal cell microenvironment prostate cancer. {yields} 1a,25-Dyhidroxyvitamin D{sub 3} (1,25D{sub 3}) and glucocorticoids, either alone or in combination, may not be an alternative for 'some' advanced prostate cancers that fails androgen therapies. -- Abstract: The disruption of stromal cell signals in prostate tissue microenvironment influences the development of prostate cancer to androgen independence. 1{alpha},25-Dihydroxyvitamin D{sub 3} (1,25D{sub 3}) and glucocorticoids, either alone or in combination, have been investigated as alternatives for the treatment of advanced prostate cancers that fails androgen therapies. The effects of glucocorticoids are mediated by the intracellular glucocorticoid receptor (GR). Similarly, the effect of 1,25D{sub 3} is mediated by the 1,25D{sub 3} nuclear receptor (VDR). In this study, fibroblasts from benign- (BAS) and carcinoma-associated stroma (CAS) were isolated from human prostates to characterize VDR and GR function as transcription factors in prostate stroma. The VDR-mediated transcriptional activity assessed using the CYP24-luciferase reporter was limited to 3-fold induction by 1,25D{sub 3} in 9 out of 13 CAS (70%), as compared to >10-fold induction in the BAS clinical sample pair. Expression of His-tagged VDR (Ad-his-VDR) failed to recover the low transcriptional activity of the luciferase reporter in 7 out of 9 CAS. Interestingly, expression of Ad-his-VDR successfully recovered receptor-mediated induction in 2 out of the 9 CAS analyzed, suggesting that changes in the receptor protein itself was responsible for decreased response and resistance to 1,25D{sub 3} action. Conversely, VDR
QCD and strongly coupled gauge theories: Challenges and perspectives
Brambilla, N.; Eidelman, S.; Foka, P.; Gardner, S.; Kronfeld, A. S.; Alford, M. G.; Alkofer, R.; Butenschoen, M.; Cohen, T. D.; Erdmenger, J.; Fabbietti, L.; Faber, M.; Goity, J. L.; Ketzer, B.; Lin, H. W.; Llanes-Estrada, F. J.; Meyer, H. B.; Pakhlov, P.; Pallante, E.; Polikarpov, M. I.; Sazdjian, H.; Schmitt, A.; Snow, W. M.; Vairo, A.; Vogt, R.; Vuorinen, A.; Wittig, H.; Arnold, P.; Christakoglou, P.; Di Nezza, P.; Fodor, Z.; Garcia i Tormo, X.; Höllwieser, R.; Janik, M. A.; Kalweit, A.; Keane, D.; Kiritsis, E.; Mischke, A.; Mizuk, R.; Odyniec, G.; Papadodimas, K.; Pich, A.; Pittau, R.; Qiu, J. -W.; Ricciardi, G.; Salgado, C. A.; Schwenzer, K.; Stefanis, N. G.; von Hippel, G. M.; Zakharov, V. I.
2014-10-21
We highlight the progress, current status, and open challenges of QCD-driven physics, in theory and in experiment. We discuss how the strong interaction is intimately connected to a broad sweep of physical problems, in settings ranging from astrophysics and cosmology to stongly-coupled, complex systems in particle and condensed-matter physics, as well as to searches for physics beyond the Standard Model. We also discuss how success in describing the strong interaction impacts other fields, and, in turn, how such subjects can impact studies of the strong interaction. In the course of the work we offer a perspective on the many research streams which flow into and out of QCD, as well as a vision for future developments.
QCD and strongly coupled gauge theories: Challenges and perspectives
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Brambilla, N.; Eidelman, S.; Foka, P.; Gardner, S.; Kronfeld, A. S.; Alford, M. G.; Alkofer, R.; Butenschoen, M.; Cohen, T. D.; Erdmenger, J.; et al
2014-10-21
We highlight the progress, current status, and open challenges of QCD-driven physics, in theory and in experiment. We discuss how the strong interaction is intimately connected to a broad sweep of physical problems, in settings ranging from astrophysics and cosmology to stongly-coupled, complex systems in particle and condensed-matter physics, as well as to searches for physics beyond the Standard Model. We also discuss how success in describing the strong interaction impacts other fields, and, in turn, how such subjects can impact studies of the strong interaction. In the course of the work we offer a perspective on the many researchmore » streams which flow into and out of QCD, as well as a vision for future developments.« less
Optimized nested Markov chain Monte Carlo sampling: theory
Coe, Joshua D; Shaw, M Sam; Sewell, Thomas D
2009-01-01
Metropolis Monte Carlo sampling of a reference potential is used to build a Markov chain in the isothermal-isobaric ensemble. At the endpoints of the chain, the energy is reevaluated at a different level of approximation (the 'full' energy) and a composite move encompassing all of the intervening steps is accepted on the basis of a modified Metropolis criterion. By manipulating the thermodynamic variables characterizing the reference system we maximize the average acceptance probability of composite moves, lengthening significantly the random walk made between consecutive evaluations of the full energy at a fixed acceptance probability. This provides maximally decorrelated samples of the full potential, thereby lowering the total number required to build ensemble averages of a given variance. The efficiency of the method is illustrated using model potentials appropriate to molecular fluids at high pressure. Implications for ab initio or density functional theory (DFT) treatment are discussed.
Microscopic Theory of Fission (Conference) | SciTech Connect
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Microscopic Theory of Fission Citation Details In-Document Search Title: Microscopic Theory of Fission You are accessing a document from the Department of Energy's (DOE) SciTech ...
Theory of Fano Resonances in Graphene: The Kondo effect probed...
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Theory of Fano Resonances in Graphene: The Kondo effect probed by STM Citation Details In-Document Search Title: Theory of Fano Resonances in Graphene: The Kondo effect probed by ...
2008 DOE Theory Focus Session on Hydrogen Storage Materials ...
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8 DOE Theory Focus Session on Hydrogen Storage Materials 2008 DOE Theory Focus Session on Hydrogen Storage Materials The U.S. Department of Energy, through the Office of Science ...
Large N (=3) Neutrinos and Random Matrix Theory (Journal Article...
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Journal Article: Large N (3) Neutrinos and Random Matrix Theory Citation Details In-Document Search Title: Large N (3) Neutrinos and Random Matrix Theory You are accessing a ...
Effective Field Theory of Fractional Quantized Hall Nematics (Journal
Office of Scientific and Technical Information (OSTI)
Article) | SciTech Connect Effective Field Theory of Fractional Quantized Hall Nematics Citation Details In-Document Search Title: Effective Field Theory of Fractional Quantized Hall Nematics We present a Landau-Ginzburg theory for a fractional quantized Hall nematic state and the transition to it from an isotropic fractional quantum Hall state. This justifies Lifshitz-Chern-Simons theory - which is shown to be its dual - on a more microscopic basis and enables us to compute a ground state
A Vision for Nuclear Theory: Report to NSAC
J. Carlson; B. Holstein; X. D. Ji; G. McLaughlin; B. Muller; W. Nazarewicz; K. Rajagopal; W. Roberts; X.-N. Wang
2003-11-01
This is the report of the NSAC Subcommittee on Nuclear Theory in response to a charge by the funding agencies to review and evaluate current NSF and DOE supported efforts in nuclear theory and identify strategic plans to ensure a strong U.S. nuclear theory program under various funding scenarios.
Application of proximity effect theory to metallic multilayers
Koperdraad, R.T.W.; Lodder, A.
1994-12-31
The Takahashi-Tachiki equations, describing the critical properties of proximity effect systems in the dirty limit, are solved exactly using the full eigenfunction expansion. Both parallel and perpendicular critical fields are calculated. The theory is applied to experimental data of Kanoda et al. for V/Ag and of Chun et al. for Nb/Cu, using the {Tc} of the superconducting material and the diffusion coefficients of both materials as fit parameters. For the 3D systems the fits compare nicely with the experimental results, but for 2D systems this is not always the case. It is found that the V and Nb critical temperatures necessary to fit the data can be larger than the corresponding bulk critical temperatures. This contrasts with what has been observed for single V and Nb films. Additionally, the diffusion coefficients resulting from the fit procedure are found to be much smaller than one would expect from resistivity measurements. In the light of these anomalies earlier less complete calculations are reconsidered. It turns out that several assertions are superficial and cannot be affirmed by the results of the present work.
A new quasidilaton theory of massive gravity
Mukohyama, Shinji
2014-12-01
We present a new quasidilaton theory of Poincare invariant massive gravity, based on the recently proposed framework of matter coupling that makes it possible for the kinetic energy of the quasidilaton scalar to couple to both physical and fiducial metrics simultaneously. We find a scaling-type exact solution that expresses a self-accelerating de Sitter universe, and then analyze linear perturbations around it. It is shown that in a range of parameters all physical degrees of freedom have non-vanishing quadratic kinetic terms and are stable in the subhorizon limit, while the effective Newton's constant for the background is kept positive.
2014-2015 Section III: Nuclear Theory
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Neutron stars in the framework of Landau's theory H. Zheng, J. Sahagun, and A. Bonasera Asymptotic normalization coefficients and spectroscopic factors from deuteron stripping reactions D.Y. Pang and A.M. Mukhamedzhanov Big bang nucleosynthesis revisted via Trojan Horse method measurements R.G. Pizzone, R. Spartá, C.A. Bertulani, C. Spitaleri, M. La Cognata, J. Lalmansingh, L. Lamia, A. Mukhamedzhanov, and A. Tumino Constraining the 6.05 MeV 0+ and 6.13 MeV 3- cascade transitions in the
Miles, Edward F.; Nelson, John W.; Alkaissi, Ali K.; Das, Shiva; Clough, Robert W.; Broadwater, Gloria; Anscher, Mitchell S.; Chino, Junzo P.; Oleson, James R.
2010-05-01
Purpose: To assess the correlation of postimplant dosimetric quantifiers with biochemical control of prostate cancer after low-dose rate brachytherapy. Methods and Materials: The biologically effective dose (BED), dose in Gray (Gy) to 90% of prostate (D{sub 90}), and percent volume of the prostate receiving 100% of the prescription dose (V{sub 100}) were calculated from the postimplant dose-volume histogram for 140 patients undergoing low-dose rate prostate brachytherapy from 1997 to 2003 at Durham Regional Hospital and the Durham VA Medical Center (Durham, NC). Results: The median follow-up was 50 months. There was a 7% biochemical failure rate (10 of 140), and 91% of patients (127 of 140) were alive at last clinical follow-up. The median BED was 148 Gy (range, 46-218 Gy). The median D{sub 90} was 139 Gy (range, 45-203 Gy). The median V{sub 100} was 85% (range, 44-100%). The overall 5-year biochemical relapse-free survival (bRFS) rate was 90.1%. On univariate Cox proportional hazards modeling, no pretreatment characteristic (Gleason score sum, age, baseline prostate-specific antigen, or clinical stage) was predictive of bRFS. The BED, D{sub 90}, and V{sub 100} were all highly correlated (Pearson coefficients >92%), and all were strongly correlated with bRFS. Using the Youden method, we identified the following cut points for predicting freedom from biochemical failure: D{sub 90} >= 110 Gy, V{sub 100} >= 74%, and BED >= 115 Gy. None of the covariates significantly predicted overall survival. Conclusions: We observed significant correlation between BED, D{sub 90}, and V{sub 100} with bRFS. The BED is at least as predictive of bRFS as D{sub 90} or V{sub 100}. Dosimetric quantifiers that account for heterogeneity in tumor location and dose distribution, tumor repopulation, and survival probability of tumor clonogens should be investigated.
Topos models for physics and topos theory
Wolters, Sander
2014-08-15
What is the role of topos theory in the topos models for quantum theory as used by Isham, Butterfield, Dring, Heunen, Landsman, Spitters, and others? In other words, what is the interplay between physical motivation for the models and the mathematical framework used in these models? Concretely, we show that the presheaf topos model of Butterfield, Isham, and Dring resembles classical physics when viewed from the internal language of the presheaf topos, similar to the copresheaf topos model of Heunen, Landsman, and Spitters. Both the presheaf and copresheaf models provide a quantum logic in the form of a complete Heyting algebra. Although these algebras are natural from a topos theoretic stance, we seek a physical interpretation for the logical operations. Finally, we investigate dynamics. In particular, we describe how an automorphism on the operator algebra induces a homeomorphism (or isomorphism of locales) on the associated state spaces of the topos models, and how elementary propositions and truth values transform under the action of this homeomorphism. Also with dynamics the focus is on the internal perspective of the topos.
The effective field theory of dark energy
Gubitosi, Giulia; Vernizzi, Filippo; Piazza, Federico E-mail: fpiazza@apc.univ-paris7.fr
2013-02-01
We propose a universal description of dark energy and modified gravity that includes all single-field models. By extending a formalism previously applied to inflation, we consider the metric universally coupled to matter fields and we write in terms of it the most general unitary gauge action consistent with the residual unbroken symmetries of spatial diffeomorphisms. Our action is particularly suited for cosmological perturbation theory: the background evolution depends on only three operators. All other operators start at least at quadratic order in the perturbations and their effects can be studied independently and systematically. In particular, we focus on the properties of a few operators which appear in non-minimally coupled scalar-tensor gravity and galileon theories. In this context, we study the mixing between gravity and the scalar degree of freedom. We assess the quantum and classical stability, derive the speed of sound of fluctuations and the renormalization of the Newton constant. The scalar can always be de-mixed from gravity at quadratic order in the perturbations, but not necessarily through a conformal rescaling of the metric. We show how to express covariant field-operators in our formalism and give several explicit examples of dark energy and modified gravity models in our language. Finally, we discuss the relation with the covariant EFT methods recently appeared in the literature.
Communication: Cosolvency and cononsolvency explained in terms of a Flory-Huggins type theory
Dudowicz, Jacek Freed, Karl F.; Douglas, Jack F.
2015-10-07
Standard Flory-Huggins (FH) theory is utilized to describe the enigmatic cosolvency and cononsolvency phenomena for systems of polymers dissolved in mixed solvents. In particular, phase boundaries (specifically upper critical solution temperature spinodals) are calculated for solutions of homopolymers B in pure solvents and in binary mixtures of small molecule liquids A and C. The miscibility (or immiscibility) patterns for the ternary systems are classified in terms of the FH binary interaction parameters (χ{sub αβ}) and the ratio r = ϕ{sub A}/ϕ{sub C} of the concentrations ϕ{sub A} and ϕ{sub C} of the two solvents. The trends in miscibility are compared to those observed for blends of random copolymers (A{sub x}C{sub 1−x}) with homopolymers (B) and to those deduced for A/B/C solutions of polymers B in liquid mixtures of small molecules A and C that associate into polymeric clusters (A{sub p}C{sub q}){sub i}, (i = 1, 2, …, ∞). Although the classic FH theory is able to explain cosolvency and cononsolvency phenomena, the theory does not include a consideration of the mutual association of the solvent molecules and the competitive association between the solvent molecules and the polymer. These interactions can be incorporated in refinements of the FH theory, and the present paper provides a foundation for such extensions for modeling the rich thermodynamics of polymers in mixed solvents.
Humbird, D.; Davis, R.; Tao, L.; Kinchin, C.; Hsu, D.; Aden, A.; Schoen, P.; Lukas, J.; Olthof, B.; Worley, M.; Sexton, D.; Dudgeon, D.
2011-03-01
This report describes one potential biochemical ethanol conversion process, conceptually based upon core conversion and process integration research at NREL. The overarching process design converts corn stover to ethanol by dilute-acid pretreatment, enzymatic saccharification, and co-fermentation. Building on design reports published in 2002 and 1999, NREL, together with the subcontractor Harris Group Inc., performed a complete review of the process design and economic model for the biomass-to-ethanol process. This update reflects NREL's current vision of the biochemical ethanol process and includes the latest research in the conversion areas (pretreatment, conditioning, saccharification, and fermentation), optimizations in product recovery, and our latest understanding of the ethanol plant's back end (wastewater and utilities). The conceptual design presented here reports ethanol production economics as determined by 2012 conversion targets and 'nth-plant' project costs and financing. For the biorefinery described here, processing 2,205 dry ton/day at 76% theoretical ethanol yield (79 gal/dry ton), the ethanol selling price is $2.15/gal in 2007$.
Office of Energy Efficiency and Renewable Energy (EERE)
This report describes one potential biochemical ethanol conversion process, conceptually based upon core conversion and process integration research at NREL. The overarching process design converts corn stover to ethanol by dilute-acid pretreatment, enzymatic saccharification, and co-fermentation. Building on design reports published in 2002 and 1999, NREL, together with the subcontractor Harris Group Inc., performed a complete review of the process design and economic model for the biomass-to-ethanol process. This update reflects NREL's current vision of the biochemical ethanol process and includes the latest research in the conversion areas (pretreatment, conditioning, saccharification, and fermentation), optimizations in product recovery, and our latest understanding of the ethanol plant's back end (wastewater and utilities). The conceptual design presented here reports ethanol production economics as determined by 2012 conversion targets and 'nth-plant' project costs and financing. For the biorefinery described here, processing 2,205 dry ton/day at 76% theoretical ethanol yield (79 gal/dry ton), the ethanol selling price is $2.15/gal in 2007$.
Effective field theory of gravity for extended objects
Goldberger, Walter D.; Rothstein, Ira Z.
2006-05-15
Using effective field theory (EFT) methods we present a Lagrangian formalism which describes the dynamics of nonrelativistic extended objects coupled to gravity. The formalism is relevant to understanding the gravitational radiation power spectra emitted by binary star systems, an important class of candidate signals for gravitational wave observatories such as LIGO or VIRGO. The EFT allows for a clean separation of the three relevant scales: r{sub s}, the size of the compact objects, r, the orbital radius, and r/v, the wavelength of the physical radiation (where the velocity v is the expansion parameter). In the EFT, radiation is systematically included in the v expansion without the need to separate integrals into near zones and radiation zones. Using the EFT, we show that the renormalization of ultraviolet divergences which arise at v{sup 6} in post-Newtonian (PN) calculations requires the presence of two nonminimal worldline gravitational couplings linear in the Ricci curvature. However, these operators can be removed by a redefinition of the metric tensor, so that the divergences arising at v{sup 6} have no physically observable effect. Because in the EFT finite size features are encoded in the coefficients of nonminimal couplings, this implies a simple proof of the decoupling of internal structure for spinless objects to at least order v{sup 6}. Neglecting absorptive effects, we find that the power counting rules of the EFT indicate that the next set of short distance operators, which are quadratic in the curvature and are associated with tidal deformations, does not play a role until order v{sup 10}. These operators, which encapsulate finite size properties of the sources, have coefficients that can be fixed by a matching calculation. By including the most general set of such operators, the EFT allows one to work within a point-particle theory to arbitrary orders in v.
First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe
Yang, Ji -Hui; Park, Ji -Sang; Kang, Joongoo; Wei, Su -Huai
2015-02-17
The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. As a result, we found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is general for many other systems.
First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Yang, Ji -Hui; Park, Ji -Sang; Kang, Joongoo; Wei, Su -Huai
2015-02-17
The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. As a result, we found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is generalmore » for many other systems.« less
Finite Element Scalar Diffraction Theory Code
Energy Science and Technology Software Center (OSTI)
1993-08-18
This computer code calculates the optical diffraction field for diffraction through two-dimensional apertures to aid optical system design. The code allows plotting of the diffraction field.
Advances in the theory of box integrals
Bailey, David H.; Borwein, J.M.; Crandall, R.E.
2009-06-25
Box integrals - expectations <|{rvec r}|{sup s}> or <|{rvec r}-{rvec q}|{sup s}> over the unit n-cube (or n-box) - have over three decades been occasionally given closed forms for isolated n,s. By employing experimental mathematics together with a new, global analytic strategy, we prove that for n {le} 4 dimensions the box integrals are for any integer s hypergeometrically closed in a sense we clarify herein. For n = 5 dimensions, we show that a single unresolved integral we call K{sub 5} stands in the way of such hyperclosure proofs. We supply a compendium of exemplary closed forms that naturally arise algorithmically from this theory.
The Theory of Quantized Fields. II
DOE R&D Accomplishments [OSTI]
Schwinger, J.
1951-01-01
The arguments leading to the formulation of the Action Principle for a general field are presented. In association with the complete reduction of all numerical matrices into symmetrical and anti-symmetrical parts, the general field is decomposed into two sets, which are identified with Bose-Einstein and Fermi-Dirac fields. The spin restriction on the two kinds of fields is inferred from the time reflection invariance requirement. The consistency of the theory is verified in terms of a criterion involving the various generators of infinitesimal transformations. Following a discussion of charged fields, the electromagnetic field is introduced to satisfy the postulate of general gauge invariance. As an aspect of the latter, it is recognized that the electromagnetic field and charged fields are not kinematically independent. After a discussion of the field-strength commutation relations, the independent dynamical variable of the electromagnetic field are exhibited in terms of a special gauge.
Theory and modelling of nanocarbon phase stability.
Barnard, A. S.
2006-01-01
The transformation of nanodiamonds into carbon-onions (and vice versa) has been observed experimentally and has been modeled computationally at various levels of sophistication. Also, several analytical theories have been derived to describe the size, temperature and pressure dependence of this phase transition. However, in most cases a pure carbon-onion or nanodiamond is not the final product. More often than not an intermediary is formed, known as a bucky-diamond, with a diamond-like core encased in an onion-like shell. This has prompted a number of studies investigating the relative stability of nanodiamonds, bucky-diamonds, carbon-onions and fullerenes, in various size regimes. Presented here is a review outlining results of numerous theoretical studies examining the phase diagrams and phase stability of carbon nanoparticles, to clarify the complicated relationship between fullerenic and diamond structures at the nanoscale.
Shortcuts to adiabaticity from linear response theory
Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian
2015-10-23
A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts to adiabaticity for specific and very short driving times.
Extending theories on muon-specific interactions
Carlson, Carl E.; Freid, Michael C.
2015-11-23
The proton radius puzzle, the discrepancy between the proton radius measured in muonic hydrogen and electronic hydrogen, has yet to be resolved. There are suggestions that beyond the standard model (BSM) physics could resolve both this puzzle and the muon anomalous magnetic moment discrepancy. Karshenboim et al. point out that simple, nonrenormalizable, models in this direction involving new vector bosons have serious problems when confronting high energy data. The prime example is radiative corrections to W to μν decay which exceed experimental bounds. We show how embedding the model in a larger and arguably renormalizable theory restores gauge invariance of the vector particle interactions and controls the high energy behavior of decay and scattering amplitudes. Thus BSM explanations of the proton radius puzzle can still be viable.
Multiatom Resonant Photoemission: Theory and Systematics
Garcia de Abajo, F.J.; Fadley, C.S.; Van Hove, M.A.; Garcia de Abajo, F.J.
1999-05-01
A first-principles calculation of the recently discovered interatomic multiatom resonant photoemission (MARPE) effect is presented. In this phenomenon, core photoelectron intensities are enhanced when the photon energy is tuned to a core-level absorption edge of nonidentical neighboring atoms, thus enabling direct determination of near-neighbor atomic identities. Both the multiatom character of MARPE and retardation effects in the photon and electron interactions in the resonant channel are shown to be crucial. Measured peak-intensity enhancements of 40{percent} in MnO and spectral shapes similar to the corresponding x-ray absorption profiles are well reproduced by this theory. {copyright} {ital 1999} {ital The American Physical Society}
Millimeter Wave Rheometry: Theory and Experiment
Chun, Jaehun; McCloy, John S.; Crum, J. V.; Sundaram, S. K.
2011-01-29
A novel millimeter wave (MMW) rheometry is developed to determine the viscosity of fluid based on an unsteady film flow in an inclined plane. The method measures fringes due to MMW interference between the front and back surfaces of the fluid flowing across the field of view of a ceramic wave guide coupled to a MMW receiver. With knowledge of the dielectric constant, the interference fringe spacing is used to calculate the thickness of the fluid layer. This thickness is then transformed into the viscosity by means of a simple hydrodynamic theory. Our results show that the MMW rheometry can easily distinguish between the 30, 100, and 200 Pa•s silicone oils. The geometry of the method allows for potential industrial applications such as measuring viscosity of the flowing slag in slagging coal gasifiers. The MMW rheometry with simple modifications can be easily extended to measure important non-Newtonian fluid characteristics such as yield stress.
Shortcuts to adiabaticity from linear response theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian
2015-10-23
A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts tomore » adiabaticity for specific and very short driving times.« less
Extending theories on muon-specific interactions
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Carlson, Carl E.; Freid, Michael C.
2015-11-23
The proton radius puzzle, the discrepancy between the proton radius measured in muonic hydrogen and electronic hydrogen, has yet to be resolved. There are suggestions that beyond the standard model (BSM) physics could resolve both this puzzle and the muon anomalous magnetic moment discrepancy. Karshenboim et al. point out that simple, nonrenormalizable, models in this direction involving new vector bosons have serious problems when confronting high energy data. The prime example is radiative corrections to W to μν decay which exceed experimental bounds. We show how embedding the model in a larger and arguably renormalizable theory restores gauge invariance ofmore » the vector particle interactions and controls the high energy behavior of decay and scattering amplitudes. Thus BSM explanations of the proton radius puzzle can still be viable.« less
Effective field theory analysis of Higgs naturalness
Bar-Shalom, Shaouly; Soni, Amarjit; Wudka, Jose
2015-07-20
Assuming the presence of physics beyond the Standard Model ( SM) with a characteristic scale M ~ O (10) TeV, we investigate the naturalness of the Higgs sector at scales below M using an effective field theory (EFT) approach. We obtain the leading 1 -loop EFT contributions to the Higgs mass with a Wilsonian-like hard cutoff, and determine t he constraints on the corresponding operator coefficients for these effects to alleviate the little hierarchy problem up to the scale of the effective action Λ < M , a condition we denote by “EFT-naturalness”. We also determine the types of physics that can lead to EFT-naturalness and show that these types of new physics are best probed in vector-boson and multiple-Higgs production. The current experimental constraints on these coefficients are also discussed.
Lattice Gauge Theory for Nuclear Physics
Konstantinos Orginos
2012-12-01
Quantum Chromodynamcs (QCD) is now established as the theory of strong interactions. A plethora of hadronic physics phenomena can be explained and described by QCD. From the early days of QCD, it was clear that low energy phenomena require a non-perturbative approach. Lattice QCD is a non-perturbative formulation of QCD that is particularly suited for numerical calculations. Today, supercomputers have achieved performance cabable of performing calculations that allow us to understand complex phenomana that arise from QCD. In this talk I will review the most recent results, relevant to nuclear physics. In particular, I will focus on results relevant to the structure and interactions of hadrons. Finally, I will comment on the opportunities opening up as we approach the era of exaflop computing.
PARFUME Theory and Model basis Report
Darrell L. Knudson; Gregory K Miller; G.K. Miller; D.A. Petti; J.T. Maki; D.L. Knudson
2009-09-01
The success of gas reactors depends upon the safety and quality of the coated particle fuel. The fuel performance modeling code PARFUME simulates the mechanical, thermal and physico-chemical behavior of fuel particles during irradiation. This report documents the theory and material properties behind vari¬ous capabilities of the code, which include: 1) various options for calculating CO production and fission product gas release, 2) an analytical solution for stresses in the coating layers that accounts for irradiation-induced creep and swelling of the pyrocarbon layers, 3) a thermal model that calculates a time-dependent temperature profile through a pebble bed sphere or a prismatic block core, as well as through the layers of each analyzed particle, 4) simulation of multi-dimensional particle behavior associated with cracking in the IPyC layer, partial debonding of the IPyC from the SiC, particle asphericity, and kernel migration (or amoeba effect), 5) two independent methods for determining particle failure probabilities, 6) a model for calculating release-to-birth (R/B) ratios of gaseous fission products that accounts for particle failures and uranium contamination in the fuel matrix, and 7) the evaluation of an accident condition, where a particle experiences a sudden change in temperature following a period of normal irradiation. The accident condi¬tion entails diffusion of fission products through the particle coating layers and through the fuel matrix to the coolant boundary. This document represents the initial version of the PARFUME Theory and Model Basis Report. More detailed descriptions will be provided in future revisions.
Nuclear theory summer meeting on ERHIC
McLerran, L.; Venugopalan, R.
2000-06-26
The eRHIC BNL summer meeting was held at BNL from June 26 to July 14, 2000. The meeting was very informal with only two talks a day and with ample time for discussions and collaborations. Several of the theory talks focused on the issue of saturation of parton distributions at small x--whether screening effects have already been seen at HERA, the relation of saturation to shadowing, and on the various signatures of a proposed novel state of matter--the Colored Glass Condensate--that may be observed at eRHIC. A related topic that was addressed was that of quantifying twist four effects, and on the relevance of these for studies of energy loss. Other issues addressed were coherence effects in vector meson production, anti-quark distributions in nuclei, and the relevance of saturation for heavy ion collisions. There were, also, talks on the Pomeron--the relevance of instantons and the non-perturbative gluon condensate to constructing a Pomeron. On the spin physics side, there were talks on predictions for inclusive distributions at small x. There were also talks on Skewed Parton Distributions and Deeply Virtual Compton Scattering. Though most of the talks were theory talks, there were also several important experimental contributions. A preliminary detector design for eRHIC was presented. Studies for semi-inclusive measurements at eRHIC were also presented. The current status of pA scattering studies at RHIC was also discussed. The eRHIC summer meeting provided a vigorous discussion of the current status of eRHIC studies. It is hoped that this document summarizing these discussions will be of use to all those interested in electron nucleus and polarized electron-polarized proton studies.
Adsorption Refrigeration System
Wang, Kai; Vineyard, Edward Allan
2011-01-01
Adsorption refrigeration is an environmentally friendly cooling technology which could be driven by recovered waste heat or low-grade heat such as solar energy. In comparison with absorption system, an adsorption system has no problems such as corrosion at high temperature and salt crystallization. In comparison with vapor compression refrigeration system, it has the advantages of simple control, no moving parts and less noise. This paper introduces the basic theory of adsorption cycle as well as the advanced adsorption cycles such as heat and mass recovery cycle, thermal wave cycle and convection thermal wave cycle. The types, characteristics, advantages and drawbacks of different adsorbents used in adsorption refrigeration systems are also summarized. This article will increase the awareness of this emerging cooling technology among the HVAC engineers and help them select appropriate adsorption systems in energy-efficient building design.
Ghobadi, Ahmadreza F.; Elliott, J. Richard
2014-07-14
In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-? WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-? refers to the particular form of statistical associating fluid theory that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A new chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH{sub 2} and CH{sub 3} and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ?2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ?1% from simulation data while the theory reproduces
Molecular theory and the effects of solute attractive forces on hydrophobic interactions
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; Tan, L.; Pratt, L. R.
2015-12-22
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numerical results for themore » effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.« less
Molecular theory and the effects of solute attractive forces on hydrophobic interactions
Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; Tan, L.; Pratt, L. R.
2015-12-22
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B_{2}. Those B_{2}’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B_{2} can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B_{2} ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B_{2} becomes more attractive with increasing temperature.
Noorian, Zainab; Eslami, Parvin; Javidan, Kurosh
2013-11-15
Interaction of a muon beam with hot dense QED plasma is investigated. Plasma system contains electrons and positrons with Fermi-Dirac distribution and Bose-Einstein distributed photons while the beam particles have nonthermal distribution. The energy loss of the beam particles during the interaction with plasma is calculated to complete leading order of interaction in terms of the QED coupling constant using thermal field theory approach. The screening effects of the plasma are computed consistently using resummation of perturbation theory with hard thermal loop approximation according to the Braaten-Pisarski method. Time evolution of the plasma characteristics and also plasma identifications during the interaction are investigated. Effects of the nonthermal parameter of the beam distribution on the energy exchange and the evolution of plasma-beam system are also explained.
Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation
Khn, Michael; Weigend, Florian
2015-01-21
We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Khn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its spin-forbidden triplet-singlet transition.
On the stability of the asymptotically free scalar field theories
Shalaby, A M.
2015-03-30
Asymptotic freedom plays a vital role in our understanding of the theory of particle interactions. To have this property, one has to resort to a Non-abelian gauge theory with the number of colors equal to or greater than three (QCD). However, recent studies have shown that simple scalar field theories can possess this interesting property. These theories have non-Hermitian effective field forms but their classical potentials are bounded from above. In this work, we shall address the stability of the vacua of the bounded from above (??{sup 4+n}) scalar field theories. Moreover, we shall cover the effect of the distribution of the Stokes wedges in the complex ?-plane on the features of the vacuum condensate within these theories.
Chaos, scaling and existence of a continuum limit in classical non-Abelian lattice gauge theory
Nielsen, H.B.; Rugh, H.H.; Rugh, S.E.
1996-12-31
We discuss space-time chaos and scaling properties for classical non-Abelian gauge fields discretized on a spatial lattice. We emphasize that there is a {open_quote}no go{close_quotes} for simulating the original continuum classical gauge fields over a long time span since there is a never ending dynamical cascading towards the ultraviolet. We note that the temporal chaotic properties of the original continuum gauge fields and the lattice gauge system have entirely different scaling properties thereby emphasizing that they are entirely different dynamical systems which have only very little in common. Considered as a statistical system in its own right the lattice gauge system in a situation where it has reached equilibrium comes closest to what could be termed a {open_quotes}continuum limit{close_quotes} in the limit of very small energies (weak non-linearities). We discuss the lattice system both in the limit for small energies and in the limit of high energies where we show that there is a saturation of the temporal chaos as a pure lattice artifact. Our discussion focuses not only on the temporal correlations but to a large extent also on the spatial correlations in the lattice system. We argue that various conclusions of physics have been based on monitoring the non-Abelian lattice system in regimes where the fields are correlated over few lattice units only. This is further evidenced by comparison with results for Abelian lattice gauge theory. How the real time simulations of the classical lattice gauge theory may reach contact with the real time evolution of (semi-classical aspects of) the quantum gauge theory (e.g. Q.C.D.) is left an important question to be further examined.
Testing the Lorentz and CPT symmetry with CMB polarizations and a non-relativistic Maxwell theory
Cai, Yi-Fu; Zhang, Xinmin; Li, Mingzhe E-mail: limz@nju.edu.cn
2010-01-01
We present a model for a system involving a photon gauge field and a scalar field at quantum criticality in the frame of a Lifthitz-type non-relativistic Maxwell theory. We will show this model gives rise to Lorentz and CPT violation which leads to a frequency-dependent rotation of polarization plane of radiations, and so leaves potential signals on the cosmic microwave background temperature and polarization anisotropies.
Analytical results from the quantum theory of a single-emitter nanolaser
Larionov, Nikolay V.; Kolobov, Mikhail I.
2011-11-15
We provide analytical results obtained in the framework of the quantum theory for a single-emitter nanolaser: an incoherently pumped single two-level system interacting with a single-cavity mode of finite finesse. In the good-cavity limit we analytically calculate the linewidth of such a laser, its amplitude fluctuation spectrum, and the intracavity Mandel Q parameter. Our analytical results are in very good agreement with numerical simulations of the master equation.
Qian, Zhixin; Sahni, Viraht
2007-03-15
In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction potential v{sub ee}(r). In previous work, it has been shown that for spherically symmetric or sphericalized systems, the asymptotic near-nucleus expansion of this potential is v{sub ee}(r)=v{sub ee}(0)+{beta}r+O(r{sup 2}), with v{sub ee}(0) being finite. By assuming that the Schroedinger and local effective potential theory wave functions are analytic near the nucleus of atoms, we prove the following via quantal density functional theory (QDFT): (i) Correlations due to the Pauli principle and Coulomb correlations do not contribute to the linear structure; (ii) these Pauli and Coulomb correlations contribute quadratically; (iii) the linear structure is solely due to correlation-kinetic effects, the contributions of these effects being determined analytically. We also derive by application of adiabatic coupling constant perturbation theory via QDFT (iv) the asymptotic near-nucleus expansion of the Hohenberg-Kohn-Sham theory exchange v{sub x}(r) and correlation v{sub c}(r) potentials. These functions also approach the nucleus linearly with the linear term of v{sub x}(r) being solely due to the lowest-order correlation kinetic effects, and the linear term of v{sub c}(r) being due solely to the higher-order correlation kinetic contributions. The above conclusions are equally valid for systems of arbitrary symmetry, provided spherical averages of the properties are employed.
Quantum Theory for Cold Avalanche Ionization in Solids
Deng, H. X.; Zu, X. T.; Xiang, X.; Sun, K.
2010-09-10
A theory of photon-assisted impact ionization in solids is presented. Our theory makes a quantum description of the new impact ionization--cold avalanche ionization recently reported by P. P. Rajeev, M. Gertsvolf, P. B. Corkum, and D. M. Rayner [Phys. Rev. Lett. 102, 083001 (2009)]. The present theory agrees with the experiments and can be reduced to the traditional impact ionization expression in the absence of a laser.
Higher derivative couplings in theories with sixteen supersymmetries
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Lin, Ying -Hsuan; Shao, Shu -Heng; Yin, Xi; Wang, Yifan
2015-12-15
We give simple arguments for new non-renormalization theorems on higher derivative couplings of gauge theories to supergravity, with sixteen supersymmetries, by considerations of brane-bulk superamplitudes. This leads to some exact results on the effective coupling of D3-branes in type IIB string theory. As a result, we also derive exact results on higher dimensional operators in the torus compactification of the six dimensional (0, 2) superconformal theory.
DOE Theory Focus Session on Hydrogen Storage Materials | Department of
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Energy Theory Focus Session on Hydrogen Storage Materials DOE Theory Focus Session on Hydrogen Storage Materials The U.S. Department of Energy, through the Office of Science (Basic Energy Sciences) and the Office of Energy Efficiency and Renewable Energy (Fuel Cell Technologies) held a Theory Focus Session on Hydrogen Storage Materials on May 18, 2006 in Crystal City, Va., in conjunction with the DOE Hydrogen Program Annual Merit Review. The meeting provided an opportunity for experts in the
Dissipative Effects in the Effective Field Theory of Inflation (Journal
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Article) | SciTech Connect Dissipative Effects in the Effective Field Theory of Inflation Citation Details In-Document Search Title: Dissipative Effects in the Effective Field Theory of Inflation We generalize the effective field theory of single clock inflation to include dissipative effects. Working in unitary gauge we couple a set of composite operators, {Omicron}{sub {mu}{nu}}..., in the effective action which is constrained solely by invariance under time-dependent spatial
Ab Initio Nuclear Theory | Argonne Leadership Computing Facility
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Nuclear Theory Authors: Vary, J.P. The vision of solving the nuclear many-body problem with fundamental interactions tied to QCD appears to approach reality. The goals are to preserve the predictive power of the underlying theory, to test fundamental symmetries with the nucleus as laboratory and to develop new understandings of the full range of complex nuclear phenomena. Recent progress includes the derivation, within chiral perturbation theory (ChPT), of the leading terms of the nucleon
Automatically generating Feynman rules for improved lattice field theories
Hart, A. . E-mail: a.hart@ed.ac.uk; Hippel, G.M. von; Horgan, R.R.; Storoni, L.C.
2005-10-10
Deriving the Feynman rules for lattice perturbation theory from actions and operators is complicated, especially when improvement terms are present. This physically important task is, however, suitable for automation. We describe a flexible algorithm for generating Feynman rules for a wide range of lattice field theories including gluons, relativistic fermions and heavy quarks. We also present an efficient implementation of this in a freely available, multi-platform programming language (PYTHON), optimised to deal with a wide class of lattice field theories.
Jang, Joanne W.; Hwang, Wei-Ting; Guzzo, Thomas J.; Wein, Alan J.; Haas, Naomi B.; Both, Stefan; Vapiwala, Neha
2012-08-01
Purpose: The addition of androgen deprivation therapy (ADT) to definitive external beam radiation therapy (RT) improves outcomes in higher-risk prostate cancer patients. However, the benefit of ADT with salvage RT in post-prostatectomy patients is not clearly established. Our study compares biochemical outcomes in post-prostatectomy patients who received salvage RT with or without concurrent ADT. Methods and Materials: Of nearly 2,000 post-prostatectomy patients, we reviewed the medical records of 191 patients who received salvage RT at University of Pennsylvania between 1987 and 2007. Follow-up data were obtained by chart review and electronic polling of the institutional laboratory database and Social Security Death Index. Biochemical failure after salvage RT was defined as a prostate-specific antigen of 2.0 ng/mL above the post-RT nadir or the initiation of ADT after completion of salvage RT. Results: One hundred twenty-nine patients received salvage RT alone, and 62 patients received combined ADT and salvage RT. Median follow-up was 5.4 years. Patients who received combined ADT and salvage RT were younger, had higher pathologic Gleason scores, and higher rates of seminal vesicle invasion, lymph node involvement, and pelvic nodal irradiation compared with patients who received salvage RT alone. Patients who received combined therapy had improved biochemical progression-free survival (bPFS) compared with patients who received RT alone (p = 0.048). For patients with pathologic Gleason scores {<=}7, combined RT and ADT resulted in significantly improved bPFS compared to RT alone (p = 0.013). Conclusions: These results suggest that initiating ADT during salvage RT in the post-prostatectomy setting may improve bPFS compared with salvage RT alone. However, prospective randomized data are necessary to definitively determine whether hormonal manipulation should be used with salvage RT. Furthermore, the optimal nature and duration of ADT and the patient subgroups in
Heavy Quarks, QCD, and Effective Field Theory Thomas Mehen 72...
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Heavy Quarks, QCD, and Effective Field Theory Thomas Mehen 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 73 NUCLEAR PHYSICS AND RADIATION PHYSICS Heavy Quarks, Quarkonium,...
Local Three-Nucleon Interaction from Chiral Effective Field Theory...
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Journal Article: Local Three-Nucleon Interaction from Chiral Effective Field Theory Citation Details In-Document Search Title: Local Three-Nucleon Interaction from Chiral Effective ...
Heavy Quarks, QCD, and Effective Field Theory (Technical Report...
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Title: Heavy Quarks, QCD, and Effective Field Theory The research supported by this OJI award is in the area of heavy quark and quarkonium production, especially the application ...
DOE fundamentals handbook: Nuclear physics and reactor theory
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1993-01-01
The Nuclear Physics and Reactor Theory Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of nuclear physics and reactor theory. The handbook includes information on atomic and nuclear physics; neutron characteristics; reactor theory and nuclear parameters; and the theory of reactor operation. This information will provide personnel with a foundation for understanding the scientific principles that are associated with various DOE nuclear facility operations and maintenance.
DOE fundamentals handbook: Nuclear physics and reactor theory. Volume 2
Not Available
1993-01-01
The Nuclear Physics and Reactor Theory Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of nuclear physics and reactor theory. The handbook includes information on atomic and nuclear physics; neutron characteristics; reactor theory and nuclear parameters; and the theory of reactor operation. This information will provide personnel with a foundation for understanding the scientific principles that are associated with various DOE nuclear facility operations and maintenance.
DOE fundamentals handbook: Nuclear physics and reactor theory. Volume 1
Not Available
1993-01-01
The Nuclear Physics and Reactor Theory Handbook was developed to assist nuclear facility operating contractors in providing operators, maintenance personnel, and the technical staff with the necessary fundamentals training to ensure a basic understanding of nuclear physics and reactor theory. The handbook includes information on atomic and nuclear physics; neutron characteristics; reactor theory and nuclear parameters; and the theory of reactor operation. This information will provide personnel with a foundation for understanding the scientific principles that are associated with various DOE nuclear facility operations and maintenance.
Coexistence pressure for a martensitic transformation from theory...
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for a martensitic transformation from theory and experiment: Revisiting the bcc-hcp transition of iron under pressure Citation Details In-Document Search This content will...
Effective Field Theory of Fractional Quantized Hall Nematics...
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We interpret recent experiments at Landau level filling factor nu 73 in terms of our theory. Authors: Mulligan, Michael ; MIT, LNS ; Nayak, Chetan ; Station Q, UCSB ; ...
Neutron Production by Muon Spallation I: Theory (Technical Report...
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Title: Neutron Production by Muon Spallation I: Theory We ... OSTI Identifier: 900172 Report Number(s): UCRL-TR-226323 ... Language: English Subject: 72 PHYSICS OF ELEMENTARY ...
Density functional theory and conductivity studies of boron-based...
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The receptors are also potentially beneficial to rechargeable lithium ion and lithium air batteries. We apply Density Functional Theory (DFT) to show that an oxalate-based ...
Conformal field theories at nonzero temperature: Operator product...
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nonzero temperature: Operator product expansions, Monte Carlo, and holography Citation Details In-Document Search Title: Conformal field theories at nonzero temperature: Operator ...
Theory in evaluation of actinide fission and capture cross sections...
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theory is applicable) semi-quantitative and intuitive representations of ... Research Org: Los Alamos National Laboratory Sponsoring Org: DOE Country of Publication: ...
Catalysis by Design: Bridging the Gap Between Theory and Experiments...
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Catalysis by Design: Bridging the Gap between Theory and Experiments Catalyst by Design - Theoretical, Nanostructural, and Experimental Studies of Oxidation Catalyst for Diesel ...
Sheldon Glashow, the Electroweak Theory, and the Grand Unified...
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of weak and electromagnetic forces. The new "electroweak" theory underlies all of particle physics and provides a framework for understanding how the early universe evolved...
Theory in evaluation of actinide fission and capture cross sections...
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Sponsoring Org: DOE Country of Publication: United States Language: English Subject: 73 ... HAUSER-FESHBACH THEORY; INELASTIC SCATTERING; INTERMEDIATE STRUCTURE; LEVEL WIDTHS
Summary Report from Theory Focus Session on Hydrogen Storage Materials
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This report provides information about the Theory Focus Session on Hydrogen Storage Materials held on May 18, 2006 in Crystal City, Va.
Boundary conformal field theory and tunneling of edge quasiparticles...
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CONTACTS; ELECTRON CORRELATION; HALL EFFECT; ISING MODEL; QUANTUM FIELD THEORY; TOPOLOGY; TUNNEL EFFECT Word Cloud More Like This Full Text Journal Articles DOI: 10.1016...
A different Big Bang theory: Los Alamos unveils explosives detection...
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unveils explosives detection expertise A different Big Bang theory: Los Alamos unveils explosives detection expertise A team of scientists is now rolling out a collaborative...
Travel Funding for Quantum Theory and Symmetries 6
Das, Sumit R.; Shapere, Alfred D.
2009-07-01
This is the proceedings volume of the 6th International Symposium on Quantum Theory and Symmetries (QTS6), held in Lexington KY, 20-25 July 2009.
The Effective Field Theory of Dark Matter Direct Detection (Journal...
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The Effective Field Theory of Dark Matter Direct Detection Citation Details In-Document ... Sponsoring Org: US DOE Office of Science (DOE SC) Country of Publication: United States ...
Warped Conformal Field Theory (Journal Article) | SciTech Connect
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Search Title: Warped Conformal Field Theory Authors: Detournay, Stephane ; Harvard U. ; Hartman, Thomas ; Princeton, Inst. Advanced Study ; Hofman, Diego M. ; Harvard...
Duality cascade of softly broken supersymmetric theories (Journal...
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We study the duality cascade of softly broken supersymmetric theories. We investigate the renormalization group (RG) flow of SUSY breaking terms as well as supersymmetric ...
A Linear Theory of Microwave Instability in Electron Storage...
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Title: A Linear Theory of Microwave Instability in Electron Storage Rings The well-known Haissinski distribution provides a stable equilibrium of longitudinal beam distribution in ...
Aspects of Holography for Theories with Hyperscaling Violation...
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Journal Article: Aspects of Holography for Theories with Hyperscaling Violation Citation Details In-Document Search ... Publication Date: 2013-04-08 OSTI Identifier: 1074163 Report ...
Deka, Ranjit K.; Brautigam, Chad A.; Liu, Wei Z.; Tomchick, Diana R.; Norgard, Michael V.
2015-05-05
The syphilis spirochete Treponema pallidum is an important human pathogen but a highly enigmatic bacterium that cannot be cultivated in vitro. T. pallidum lacks many biosynthetic pathways and therefore has evolved the capability to exploit host-derived metabolites via its periplasmic lipoprotein repertoire. We recently reported a flavin-trafficking protein in T. pallidum (Ftp_Tp; TP0796) as the first bacterial metal-dependent flavin adenine dinucleotide (FAD) pyrophosphatase that hydrolyzes FAD into AMP and flavin mononucleotide (FMN) in the spirochete’s periplasm. However, orthologs of Ftp_Tp from other bacteria appear to lack this hydrolytic activity; rather, they bind and flavinylate subunits of a cytoplasmic membrane redox system (Nqr/Rnf). To further explore this dichotomy, biochemical analyses, protein crystallography, and structure-based mutagenesis were used to show that a single amino acid change (N55Y) in Ftp_Tp converts it from an Mg²⁺-dependent FAD pyrophosphatase to an FAD-binding protein. We also demonstrated that Ftp_Tp has a second enzymatic activity (Mg²⁺-FMN transferase); it flavinylates protein(s) covalently with FMN on a threonine side chain of an appropriate sequence motif using FAD as the substrate. Moreover, mutation of a metal-binding residue (D284A) eliminates Ftp_Tp’s dual activities, thereby underscoring the role of Mg²⁺ in the enzyme-catalyzed reactions. The posttranslational flavinylation activity that can target a periplasmic lipoprotein (TP0171) has not previously been described. The observed activities reveal the catalytic flexibility of a treponemal protein to perform multiple functions. Together, these findings imply mechanisms by which a dynamic pool of flavin cofactor is maintained and how flavoproteins are generated by Ftp_Tp locally in the T. pallidum periplasm.
Icenhower, Jonathan P.
2015-06-23
Transition-state theory (TST) is a successful theory for understanding many different types of reactions, but its application to mineralwater systems has not been successful, especially as the system approaches saturation with respect to a rate-limiting phase. A number of investigators have proposed alternate frameworks for using the kinetic rate data to construct models of dissolution, including Truesdale (Aquat Geochem, 2015; this issue). This alternate approach has been resisted, in spite of self-evident discrepancies between TST expectations and the data. The failure of TST under certain circumstances is a result of the presence of metastable intermediaries or reaction layers that form on the surface of reacting solids, and these phenomena are not anticipated by the current theory. Furthermore, alternate approaches, such as the shrinking object model advocated by Truesdale, represent a potentially important avenue for advancing the science of dissolution kinetics.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Icenhower, Jonathan P.
2015-06-23
Transition-state theory (TST) is a successful theory for understanding many different types of reactions, but its application to mineralwater systems has not been successful, especially as the system approaches saturation with respect to a rate-limiting phase. A number of investigators have proposed alternate frameworks for using the kinetic rate data to construct models of dissolution, including Truesdale (Aquat Geochem, 2015; this issue). This alternate approach has been resisted, in spite of self-evident discrepancies between TST expectations and the data. The failure of TST under certain circumstances is a result of the presence of metastable intermediaries or reaction layers that formmoreon the surface of reacting solids, and these phenomena are not anticipated by the current theory. Furthermore, alternate approaches, such as the shrinking object model advocated by Truesdale, represent a potentially important avenue for advancing the science of dissolution kinetics.less
Ghobadi, Ahmadreza F.; Elliott, J. Richard
2013-12-21
In this work, we aim to develop a version of the Statistical Associating Fluid Theory (SAFT)-? equation of state (EOS) that is compatible with united-atom force fields, rather than experimental data. We rely on the accuracy of the force fields to provide the relation to experimental data. Although, our objective is a transferable theory of interfacial properties for soft and fused heteronuclear chains, we first clarify the details of the SAFT-? approach in terms of site-based simulations for homogeneous fluids. We show that a direct comparison of Helmholtz free energy to molecular simulation, in the framework of a third order Weeks-Chandler-Andersen perturbation theory, leads to an EOS that takes force field parameters as input and reproduces simulation results for Vapor-Liquid Equilibria (VLE) calculations. For example, saturated liquid density and vapor pressure of n-alkanes ranging from methane to dodecane deviate from those of the Transferable Potential for Phase Equilibria (TraPPE) force field by about 0.8% and 4%, respectively. Similar agreement between simulation and theory is obtained for critical properties and second virial coefficient. The EOS also reproduces simulation data of mixtures with about 5% deviation in bubble point pressure. Extension to inhomogeneous systems and united-atom site types beyond those used in description of n-alkanes will be addressed in succeeding papers.
Schomber, P.R.
1995-03-01
An ion optics system utilizing a wein filter velocity selector has been modeled and characterized for use as an ion source for an instrument to measure high resolution angular distributions of sputtered neutral atoms. Laser induced fluorescence detection techniques are used to measure ground state and first excited state sputtering angular distributions on a polycrystalline zirconium foil using argon and nitrogen sputter gases. The incident ion beam impact angle has been varied from 15 deg to 75 deg as measured from surface normal and the wein filter velocity selector has been used to select N2+ and N+ ion beams from the nitrogen ion beam. The experimental data gathered are compared to Roosandaal Sanders analytical sputtering theory along with data on xenon and neon. Roosandaal Sanders theory reproduces the near surface normal sputtering behavior but rapidly breaks down as the incident ion beam impact angle moves toward the surface. Modifications to the Roosandaal Sanders equation to introduce adjustable fitting parameters and non-linear least squares fitting of the experimental data to these parameters has been accomplished. The results are discussed relating the fitting parameters to physical constants based in Roosandaal Sanders Theory. Discrepancies in the theory are addressed with extensive discussion on ion surface interaction.
Powell, R.R.
1998-12-01
Integrative curriculum as both a theoretical construct and a practical reality, and as a theme-based, problem-centered, democratic way of schooling, is becoming more widely considered as a feasible alternative to traditional middle-level curricula. Importantly for teaching and learning, domain dependence requires teachers to view one area of knowledge as fully interdependent with other areas of knowledge during the learning process. This requires teachers to adopt personal epistemological theories that reflect integrative, domain dependent knowing. This study explored what happened when teachers from highly traditional domain independent school settings encountered an ambitious college-level curriculum project that was designed to help the teachers understand the potential that integrative, domain dependent teaching holds for precollege settings. This study asked: What influence does an integrative, domain dependent curriculum project have on teachers` domain independent, epistemological theories for teaching and learning? Finding an answer to this question is essential if we, as an educational community, are to understand how integrative curriculum theory is transformed by teachers into systemic curriculum reform. The results suggest that the integrative curriculum project that teachers participated in did not explicitly alter their classroom practices in a wholesale manner. Personal epistemological theories of teachers collectively precluded teachers from making any wholesale changes in their individual classroom teaching. However, teachers became aware of integrative curriculum as an alternative, and they expressed interest in infusing integrative practices into their classrooms as opportunities arise.
Effective field theory and integrability in two-dimensional Mott transition
Bottesi, Federico L.; Zemba, Guillermo R.
2011-08-15
Highlights: > Mott transition in 2d lattice fermion model. > 3D integrability out of 2D. > Effective field theory for Mott transition in 2d. > Double Chern-Simons. > d-Density waves. - Abstract: We study the Mott transition in a two-dimensional lattice spinless fermion model with nearest neighbors density-density interactions. By means of a two-dimensional Jordan-Wigner transformation, the model is mapped onto the lattice XXZ spin model, which is shown to possess a quantum group symmetry as a consequence of a recently found solution of the Zamolodchikov tetrahedron equation. A projection (from three to two space-time dimensions) property of the solution is used to identify the symmetry of the model at the Mott critical point as U{sub q}(sl(2)-circumflex)xU{sub q}(sl(2)-circumflex), with deformation parameter q = -1. Based on this result, the low-energy effective field theory for the model is obtained and shown to be a lattice double Chern-Simons theory with coupling constant k = 1 (with the standard normalization). By further employing the effective filed theory methods, we show that the Mott transition that arises is of topological nature, with vortices in an antiferromagnetic array and matter currents characterized by a d-density wave order parameter. We also analyze the behavior of the system upon weak coupling, and conclude that it undergoes a quantum gas-liquid transition which belongs to the Ising universality class.
Pre-inflationary clues from String Theory?
Kitazawa, N.; Sagnotti, A. E-mail: sagnotti@sns.it
2014-04-01
''Brane supersymmetry breaking'' occurs in String Theory when the only available combinations of D-branes and orientifolds are not mutually BPS and yet do not introduce tree-level tachyon instabilities. It is characterized by the emergence of a steep exponential potential, and thus by the absence of maximally symmetric vacua. The corresponding low-energy supergravity admits intriguing spatially-flat cosmological solutions where a scalar field is forced to climb up toward the steep potential after an initial singularity, and additional milder terms can inject an inflationary phase during the ensuing descent. We show that, in the resulting power spectra of scalar perturbations, an infrared suppression is typically followed by a pre-inflationary peak that reflects the end of the climbing phase and can lie well apart from the approximately scale invariant profile. A first look at WMAP9 raw data shows that, while the χ{sup 2} fits for the low-ℓ CMB angular power spectrum are clearly compatible with an almost scale invariant behavior, they display nonetheless an eye-catching preference for this type of setting within a perturbative string regime.
Triangular flow in hydrodynamics and transport theory
Alver, Burak Han [Laboratory for Nuclear Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Gombeaud, Clement; Luzum, Matthew; Ollitrault, Jean-Yves [CNRS, URA2306, IPhT, Institut de physique theorique de Saclay, F-91191 Gif-sur-Yvette (France)
2010-09-15
In ultrarelativistic heavy-ion collisions, the Fourier decomposition of the relative azimuthal angle, {Delta}{phi}, distribution of particle pairs yields a large cos(3{Delta}{phi}) component, extending to large rapidity separations {Delta}{eta}>1. This component captures a significant portion of the ridge and shoulder structures in the {Delta}{phi} distribution, which have been observed after contributions from elliptic flow are subtracted. An average finite triangularity owing to event-by-event fluctuations in the initial matter distribution, followed by collective flow, naturally produces a cos(3{Delta}{phi}) correlation. Using ideal and viscous hydrodynamics and transport theory, we study the physics of triangular (v{sub 3}) flow in comparison to elliptic (v{sub 2}), quadrangular (v{sub 4}), and pentagonal (v{sub 5}) flow. We make quantitative predictions for v{sub 3} at RHIC and LHC as a function of centrality and transverse momentum. Our results for the centrality dependence of v{sub 3} show a quantitative agreement with data extracted from previous correlation measurements by the STAR collaboration. This study supports previous results on the importance of triangular flow in the understanding of ridge and shoulder structures. Triangular flow is found to be a sensitive probe of initial geometry fluctuations and viscosity.
Simplified theory of Ringbom Stirling machines
Rochelle, P.; Stouffs, P.
1998-07-01
This paper presents a first order analysis of four types of overdriven free-displacer Stirling machines. All the presented types of machines can work as refrigerating machines, prime movers or heat exchange accelerators depending on parameters such as the hot to cold source temperatures ratio, the dimensional mass of working gas in the machine, the displacer rod to displacer cross sectional area ratio, the corrected dead space to piston cylinder volume ratio and the displacer to piston cylinder volume ratio. In its analytical form this theory holds for machines at low speed as it is assumed that the piston displacement can be neglected during the displacer movement duration. This analysis may be used to find the conditions and values giving either the best theoretical refrigerating cycle or the best theoretical prime mover cycle, the associated reference work, reference time, efficiency and heat quantities involved. A table gives the analytical expressions and the limiting values of the main parameters for the four different types of Ringbom machines considered. The preliminary design of a Ringbom prime mover is then presented. The main parameters influences are predicted and the magnitude of work, rotational speed limit and efficiency are obtained.
Theory and modeling of active brazing.
van Swol, Frank B.; Miller, James Edward; Lechman, Jeremy B.; Givler, Richard C.
2013-09-01
Active brazes have been used for many years to produce bonds between metal and ceramic objects. By including a relatively small of a reactive additive to the braze one seeks to improve the wetting and spreading behavior of the braze. The additive modifies the substrate, either by a chemical surface reaction or possibly by alloying. By its nature, the joining process with active brazes is a complex nonequilibrium non-steady state process that couples chemical reaction, reactant and product diffusion to the rheology and wetting behavior of the braze. Most of the these subprocesses are taking place in the interfacial region, most are difficult to access by experiment. To improve the control over the brazing process, one requires a better understanding of the melting of the active braze, rate of the chemical reaction, reactant and product diffusion rates, nonequilibrium composition-dependent surface tension as well as the viscosity. This report identifies ways in which modeling and theory can assist in improving our understanding.
Turbulent Equipartition Theory of Toroidal Momentum Pinch
T.S. Hahm, P.H. Diamond, O.D. Gurcan, and G. Rewaldt
2008-01-31
The mode-independet part of magnetic curvature driven turbulent convective (TuroCo) pinch of the angular momentum density [Hahm et al., Phys. Plasmas 14,072302 (2007)] which was originally derived from the gyrokinetic equation, can be interpreted in terms of the turbulent equipartition (TEP) theory. It is shown that the previous results can be obtained from the local conservation of "magnetically weighted angular momentum density," nmi U|| R/B2, and its homogenization due to turbulent flows. It is also demonstrated that the magnetic curvature modification of the parallel acceleration in the nonlinear gyrokinetic equation in the laboratory frame, which was shown to be responsible for the TEP part of the TurCo pinch of angular momentum density in the previous work, is closely related to the Coriolis drift coupling to the perturbed electric field. In addition, the origin of the diffusive flux in the rotating frame is highlighted. Finally, it is illustratd that there should be a difference in scalings between the momentum pinch originated from inherently toroidal effects and that coming from other mechanisms which exist in a simpler geometry.
Brugarolas, Pedro; Duguid, Erica M.; Zhang, Wen; Poor, Catherine B.; He, Chuan
2012-05-08
With the rapid rise of methicillin-resistant Staphylococcus aureus infections, new strategies against S. aureus are urgently needed. De novo purine biosynthesis is a promising yet unexploited target, insofar as abundant evidence has shown that bacteria with compromised purine biosynthesis are attenuated. Fundamental differences exist within the process by which humans and bacteria convert 5-aminoimidazole ribonucleotide (AIR) to 4-carboxy-5-aminoimidazole ribonucleotide (CAIR). In bacteria, this transformation occurs through a two-step conversion catalyzed by PurK and PurE; in humans, it is mediated by a one-step conversion catalyzed by class II PurE. Thus, these bacterial enzymes are potential targets for selective antibiotic development. Here, the first comprehensive structural and biochemical characterization of PurK and PurE from S. aureus is presented. Structural analysis of S. aureus PurK reveals a nonconserved phenylalanine near the AIR-binding site that occupies the putative position of the imidazole ring of AIR. Mutation of this phenylalanine to isoleucine or tryptophan reduced the enzyme efficiency by around tenfold. The K{sub m} for bicarbonate was determined for the first time for a PurK enzyme and was found to be {approx}18.8 mM. The structure of PurE is described in comparison to that of human class II PurE. It is confirmed biochemically that His38 is essential for function. These studies aim to provide foundations for future structure-based drug-discovery efforts against S. aureus purine biosynthesis.
Long-range corrected density functional theory with linearly-scaled HF exchange
Song, Jong-Won; Hirao, Kimihiko
2015-12-31
Long-range corrected density functional theory (LC-DFT) attracts many chemists’ attentions as a quantum chemical method to be applied to large molecular system and its property calculations. However, the expensive time cost to evaluate the long-range HF exchange is a big obstacle to be overcome to be applied to the large molecular systems and the solid state materials. Upon this problem, we propose a linear-scaling method of the HF exchange integration, in particular, for the LC-DFT hybrid functional.
A survey on application of representation theory to molecular vibration
Prakasa, Yohenry E-mail: ntan@math.itb.ac.id; Muchtadi-Alamsyah, Intan E-mail: ntan@math.itb.ac.id
2014-03-24
Representations Theory is used extensively in many of the physical sciences as every physical system has a symmetry group G. Various differential equations determine the vibration of a molecule, and the symmetry group of the molecule acts on the space of solutions of these equations. In this paper we use CH{sub 4} (methane) molecule, which has four hydrogen atoms at the corners of a regular tetrahedron, and a carbon atom at the center of the tetrahedron. The four hydrogen atoms in CH{sub 4} are permuted by the action of the symmetry group and this action fixes the carbon atom. At each of the 5 vertices, we assign three unit vectors, called the standard basis vectors in directions of the three edges which are joined to the vertex. The symmetry group G of the molecules permutes the 15 standard basis vectors, so we may regard Q{sup 15} as a GG By expressing Q{sup 15} as a direct sum of irreducible GG-modules, the problem of finding the normal modes of vibration is reduced to that of computing the eigenvectors of some small matrices.
An extremal $${\\mathcal{N}}=2$$ superconformal field theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Benjamin, Nathan; Dyer, Ethan; Fitzpatrick, A. Liam; Kachru, Shamit
2015-11-16
Here, we provide an example of an extremal chiralmore » $${\\mathcal{N}}$$ = 2 superconformal field theory at c = 24. The construction is based on a $${{\\mathbb{Z}}}_{2}$$ orbifold of the theory associated to the $${A}_{1}^{24}$$ Niemeier lattice. The statespace is governed by representations of the sporadic group M 23.« less
Relativistic field theory of neutron stars and their hyperon populations
Glendenning, N.K.
1986-01-01
The nuclear many-body problem is examined by means of the formulation of an effective relativistic field theory of interacting hadrons. A relativistic field theory of hadronic matter is especially appropriate for the description of hot or dense matter, because of the appearance of antiparticles and higher baryon resonances and because it automatically respects causality. 8 refs., 7 figs., 1 tab. (WRF)
From string theory to algebraic geometry and back
Brinzanescu, Vasile
2011-02-10
We describe some facts in physics which go up to the modern string theory and the related concepts in algebraic geometry. Then we present some recent results on moduli-spaces of vector bundles on non-Kaehler Calabi-Yau 3-folds and their consequences for heterotic string theory.
Perturbation Theory of Massive Yang-Mills Fields
DOE R&D Accomplishments [OSTI]
Veltman, M.
1968-08-01
Perturbation theory of massive Yang-Mills fields is investigated with the help of the Bell-Treiman transformation. Diagrams containing one closed loop are shown to be convergent if there are more than four external vector boson lines. The investigation presented does not exclude the possibility that the theory is renormalizable.
Heterosis: Many Genes, Many Mechanisms—End the Search for an Undiscovered Unifying Theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Kaeppler, Shawn
2012-01-01
Heterosis is the increase in vigor that is observed in progenies of matings of diverse individuals from different species, isolated populations, or selected strains within species or populations. Heterosis has been of immense economic value in agriculture and has important implications regarding the fitness and fecundity of individuals in natural populations. Genetic models based on complementation of deleterious alleles, especially in the context of linkage and epistasis, are consistent with many observed manifestations of heterosis. The search for the genes and alleles that underlie heterosis, as well as for broader allele-independent, genomewide mechanisms, has encompassed many species and systems. Commonmore » themes across these studies indicate that sequence diversity is necessary but not sufficient to produce heterotic phenotypes, and that the molecular pathways that produce heterosis involve chromatin modification, transcriptional control, translation and protein processing, and interactions between and within developmental and biochemical pathways. Taken together, there are many and diverse molecular mechanisms that translate DNA into phenotype, and it is the combination of all these mechanisms across many genes that produce heterosis in complex traits.« less
Westfield, F.M.
1980-08-12
This report (1) reviews economic theory of marginal-cost pricing; and (2) examines its applications, going back to the 1960s and before, by electric utilities in France and Great Britain. An ideal pricing system for an economy is first reviewed to clarify fairly complicated ideas of economic theory for noneconomists - the industry specialist and state regulator. The concept of ideal marginal-cost pricing as applied to electricity is then developed. Next, an overview is provided of practical issues that need to be faced when the theory is implemented. Finally, the study turns to examine how the theory has actually been interpreted and applied to electricity rate design by the French and the British. Their methods of transforming theory into practice are reviewed, illustrative tariffs that incorporate their interpretation are provided.
Energy Science and Technology Software Center (OSTI)
1990-04-25
Version 00 TPTRIA calculates reactivity, effective delayed neutron fractions and mean generation time for two-dimensional triangular geometry on the basis of neutron transport perturbation theory. DIAMANT2 (also designated as CCC-414), is a multigroup two-dimensional discrete ordinates transport code system for triangular and hexagonal geometry which calculates direct and adjoint angular fluxes.