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 ?{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 ?{sub 3}(L) statistic exhibit the signatures of missed levels.
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.
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.
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.
Specificity and completion time distributions of biochemical processes
Office of Scientific and Technical Information (OSTI)
(Journal Article) | SciTech Connect Journal Article: Specificity and completion time distributions of biochemical processes Citation Details In-Document Search Title: Specificity and completion time distributions of biochemical processes In order to produce specific complex structures from a large set of similar biochemical building blocks, many biochemical systems require high sensitivity to small molecular differences. The first and most common mqdel used to explain this high specificity
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), 28–32 (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, 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.
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.
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.
Biochemical Conversion Related Links | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Conversion Â» Biochemical Conversion Related Links Biochemical Conversion Related Links Further reading about current Bioenergy Technologies Office R&D in the Biochemical Platform can be found in this website's Information Resources section. Key publications will also be provided on this page. Using Fermentation and Catalysis to Make Fuels and Products: Biochemical Conversion (January 2011) Biochemical Conversion 2009 Peer Review Biochemical Production of Ethanol from Corn Stover: 2007 State
Biochemical Conversion: Using Hydrolysis, Fermentation, and Catalysis...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
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.
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.
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.
Multiple capillary biochemical analyzer
Dovichi, Norman J. (Edmonton, CA); Zhang, Jian Z. (Edmonton, CA)
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
The ability to maintain mission-critical operations in cyber-systems in the face of disruptions is critical. Faults in cyber systems can come from accidental sources (e.g., natural failure of a component) or deliberate sources (e.g., an intelligent adversary). Natural and intentional manipulation of data, computing, or coordination are the most impactful ways that an attacker can prevent an infrastructure from realizing its mission goals. Under these conditions, the ability to reconstitute critical infrastructure becomes important. Specifically, the question is: Given an intelligent adversary, how can cyber systems respond to keep critical infrastructure operational? In cyber systems, the distributed nature of the system poses serious difficulties in maintaining operations, in part due to the fact that a centralized command and control apparatus is unlikely to provide a robust framework for resilience. Resilience in cyber-systems, in general, has several components, and requires the ability to anticipate and withstand attacks or faults, as well as recover from faults and evolve the system to improve future resilience. The recovery effort (and any subsequent evolution) may require significant reconfiguration of the system (at all levels – hardware, software, services, permissions, etc.) if the system is to be made resilient to further attack or faults. This is especially important in the case of ongoing attacks, where reconfiguration decisions must be taken with care to avoid further compromising the system while maintaining continuity of operations. Collectively, we will label this recovery and evolution process as “reconstitution”. Currently, reconstitution is performed manually, generally after-the-fact, and usually consists of either standing up redundant systems, check-points (rolling back the configuration to a “clean” state), or re-creating the system using “gold-standard” copies. For enterprise systems, such reconstitution may be performed 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.
2011 Biomass Program Platform Peer Review: Biochemical Conversion...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Biochemical Conversion 2011 Biomass Program Platform Peer Review: Biochemical Conversion ... experts at the U.S. Department of Energy Biomass Program's Biochemical Platform Review ...
Biochemical Conversion - Biorefinery Integration | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Research & Development Â» Conversion Technologies Â» Biochemical Conversion Â» 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.
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 each professional role. As an application, we present the simulation of the discussed error, e.g. the unchecked extraction of the control rods during a power variation maneuver and we show how the effect of human errors can affect the performance function, giving rise to different countermeasures which could call different operator figures into play, potentially not envisaged in the standard procedure. (authors)
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 = 2Â–-4 nuclei are obtained by using strong two- and three-body potentials also derived, for consistency, from chiEFT. In the case of the A = 3Â–-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.
Application of Electron-Transfer Theory to Several Systems of Biological Interest
DOE R&D Accomplishments [OSTI]
Marcus, R. A.; Sutin, N.
1985-03-23
Electron-transfer reaction rates are compared with theoretically calculated values for several reactions in the bacterial photosynthetic reaction center. A second aspect of the theory, the cross-relation, is illustrated using protein-protein electron transfers.
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-Artés, 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.
Process Design and Economics for Biochemical Conversion of Lignocellul...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Biochemical Conversion of Lignocellulosic Biomass to Ethanol: Dilute-Acid Pretreatment and Enzymatic Hydrolysis of Corn Stover Process Design and Economics for Biochemical ...
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...
NREL: Biomass Research - Biochemical Conversion Projects
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Biochemical Conversion Projects A photo of a woman looking at the underside of a clear plastic tray. The tray has a grid of small holes to hold sample tubes. An NREL researcher examines a sample tray used in the BioScreen C, an instrument used to monitor the growth of microorganisms under different conditions. NREL's projects in biochemical conversion involve three basic steps to convert biomass feedstocks to fuels: Converting biomass to sugar or other fermentation feedstock Fermenting these
Biochemical Platform Analysis Presentation for BETO 2015 Project Peer Review
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Biochemical Platform Analysis Biochemical Platform Review March 23, 2015 Alexandria, VA Ryan Davis National Renewable Energy Laboratory This presentation does not contain any proprietary, confidential, or otherwise restricted information NATIONAL RENEWABLE ENERGY LABORATORY Goal Statement Biochemical Platform Analysis Objective: *Provide process design and economic analysis support for the biochemical conversion platform, to guide R&D priorities for both NREL and BETO * Translate
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.
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
Santamaría-Holek, I.; López-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].
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}
Self-consistent field theory based molecular dynamics with linear system-size scaling
Richters, Dorothee; Kühne, 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. PDF icon 2011_biochem_review.pdf More Documents & Publications 2011 Biomass Program Peer
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. PDF icon 43205.pdf More Documents & Publications Process Design and Economics for Biochemical Conversion of
2009 Biochemical Conversion Platform Review Report | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
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. PDF icon obp_biochem_conversion_platform_review_2009.pdf More Documents & Publications 2009 Thermochemical
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. PDF icon biochemical_conversion_nagle_0110.pdf PDF icon
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.
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.
Process Design and Economics for Biochemical Conversion of Lignocellulosic
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Biomass to Ethanol: Dilute-Acid Pretreatment and Enzymatic Hydrolysis of Corn Stover | Department of Energy Biochemical Conversion of Lignocellulosic Biomass to Ethanol: Dilute-Acid Pretreatment and Enzymatic Hydrolysis of Corn Stover Process Design and Economics for Biochemical Conversion of Lignocellulosic Biomass to Ethanol: Dilute-Acid Pretreatment and Enzymatic Hydrolysis of Corn Stover This report describes one potential biochemical ethanol conversion process, conceptually based upon
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 Afternoon Plenary Session: Current Trends in the Advanced Bioindustry Bioenergy Project Finance ...
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, 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.
Multiple capillary biochemical analyzer with barrier member
Dovichi, Norman J. (Edmonton, CA); Zhang, Jian Z. (Edmonton, CA)
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.
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.
Reliable estimation of biochemical parameters from C3 leaf
Office of Scientific and Technical Information (OSTI)
photosynthesis-intercellular carbon dioxide response curves (Journal Article) | SciTech Connect Journal Article: Reliable estimation of biochemical parameters from C3 leaf photosynthesis-intercellular carbon dioxide response curves Citation Details In-Document Search Title: Reliable estimation of biochemical parameters from C3 leaf photosynthesis-intercellular carbon dioxide response curves The Farquhar-von Caemmerer-Berry (FvCB) model of photosynthesis is a change-point model and
Biochemical Mechanisms and Energy Strategies of Geobacter Sulfurreducens
Office of Scientific and Technical Information (OSTI)
(Technical Report) | SciTech Connect Biochemical Mechanisms and Energy Strategies of Geobacter Sulfurreducens Citation Details In-Document Search Title: Biochemical Mechanisms and Energy Strategies of Geobacter Sulfurreducens To provide the scientific understanding required to allow DOE sites to incorporate relevant biological, chemical, and physical processes into decisions concerning environmental remediation, a fundamental understanding of the controls on micro-organism growth in the
Financing Advanced Biofuels, Biochemicals And Biopower In Integrated
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Biorefineries | Department of Energy Financing Advanced Biofuels, Biochemicals And Biopower In Integrated Biorefineries Financing Advanced Biofuels, Biochemicals And Biopower In Integrated Biorefineries Afternoon Plenary Session: Current Trends in the Advanced Bioindustry Bioenergy Project Finance Mechanisms-Mark Riedy, Counsel, Kilpatrick, Townsend & Stockton LLP PDF icon b13_riedy_ap-1.pdf More Documents & Publications Demonstration and Deployment Workshop - Day 1 Guide to Federal
Transcriptome and Biochemical Analyses of Fungal Degradation of Wood
Office of Scientific and Technical Information (OSTI)
(Technical Report) | SciTech Connect Transcriptome and Biochemical Analyses of Fungal Degradation of Wood Citation Details In-Document Search Title: Transcriptome and Biochemical Analyses of Fungal Degradation of Wood Lignocellulosic accounts for a large percentage of material that can be utilized for biofuels. The most costly part of lignocellulosic material processing is the initial hydrolysis of the wood which is needed to circumvent the lignin barrier and the crystallinity of cellulose.
Specificity and completion time distributions of biochemical...
Office of Scientific and Technical Information (OSTI)
mqdel used to explain this high specificity is kinetic proofreading, which has been extended to a variety of systems from detection of DNA mismatch to cell signaling processes. ...
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
Not Available
2009-04-01
January to March, 2009 edition of the National Bioenergy Center's Biochemical Platform Integration Project quarterly newsletter.
Schell, D.
2009-08-01
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.
2010-01-01
October to December, 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.
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.
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. 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.
2007-04-01
Volume 14 of a quarterly newsletter that describes the activities of the National Bioenergy Center's Biochemical Processing Integration Task.
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;Ïƒ-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.
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.
Biochemical Conversion Pilot Plant (Fact Sheet), NREL (National Renewable Energy Laboratory)
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 technologies. NREL is a national laboratory of the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, operated by the Alliance for Sustainable Energy, LLC. In the biochemical conversion pilot plant, NREL's engineers and scientists focus on all aspects of the efficiency and cost reduction of
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
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.
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.
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.
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, 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.
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.
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.
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.
Krokhin, Arkadii [Univ. of North Texas, Denton, TX (United States)
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.
Quantum Field Theory & Gravity
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
begin? What is its large scale structure and evolution? How can gravity be unified with quantum mechanics and the Standard Model? Quantum Field Theory, Gravity & Cosmology There...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
the phase-space integral ...III-1 I. S. Towner and J. C. Hardy The evaluation of V ud , experiment and theory ......
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 isnâ€™t true. In this video, Fermilabâ€™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.
Biochemical Conversion: Using Hydrolysis, Fermentation, and Catalysis to Make Fuels and Chemicals
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
New pathways will enable energy-efficient biochemical conversion of lignocellulosic biomass into biofuels that are compatible with today's vehicles and infrastructure. Photos (clockwise from upper left): iStock/4373820, Energetics Inc., iStock/6091090, NREL/15040 Biochemical Conversion: Using Enzymes, Microbes, and Catalysts to Make Fuels and Chemicals Advanced biofuels are part of America's all-of-the-above strategy to develop domestic energy resources and win the global race in clean energy
Biochemical Process Modeling and Simulation Presentation for BETO 2015 Project Peer Review
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
2015 Project Peer Review Biochemical Process Modeling and Simulation 25 March 2015 Biochemical Platform Michael Crowley NREL This presentation does not contain any proprietary, confidential, or otherwise restricted information 2 Goal Statement Cellulase Action Lignin Binding LPMO mechanism Reactor Design Understand relevant processes at Molecular Level Predict improved enzymes, pathways, and process parameters. Test and select best hypotheses from experiment Streamline path to improved biofuel
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 (200â€“350 Â°C, 5â€“20 MPa) to convert biomass into liquid â€œbiocrudeâ€ 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 othermoreÂ Â» conversion product characteristics based on HTL of Nannochloropsis oculata batches harvested with a wide range of compositions (23â€“59% dw lipids, 58â€“17% dw proteins, 12â€“22% dw carbohydrates) and a defatted batch (0% dw lipids, 75% dw proteins, 19% dw carbohydrates). HTL biocrude yield (33â€“68% dw) and carbon distribution (49â€“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), providing for the first time an integrated modeling framework to overcome a critical barrier to microalgae-derived HTL biofuels and enable predictive analysis of the overall microalgal-to-biofuel process.Â«Â 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 Citation Details In-Document Search This content will become publicly available on February...
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
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Science Jefferson Lab Theory Center Theoretical research at Jefferson Lab is critical to the lab's efforts to fulfill its scientific mission. A D D I T I O N A L L I N K S: Research Seminars Recent Talks Positions Student Fellowship JPAC top-right bottom-left-corner bottom-right-corner 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
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.
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.
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.
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.
Biochemical Production of Ethanol from Corn Stover: 2008 State of Technology Model
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10-46214 August 2009 Biochemical Production of Ethanol from Corn Stover: 2008 State of Technology Model D. Humbird and A. Aden National Renewable Energy Laboratory 1617 Cole Boulevard, Golden, Colorado 80401-3393 303-275-3000 * www.nrel.gov NREL is a national laboratory of the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Operated by the Alliance for Sustainable Energy, LLC Contract No. DE-AC36-08-GO28308 Technical Report NREL/TP-510-46214 August 2009 Biochemical
Structural and Biochemical Analysis of DNA Helix Invasion by the Bacterial
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8-Oxoguanine DNA Glycosylase MutM (Journal Article) | SciTech Connect and Biochemical Analysis of DNA Helix Invasion by the Bacterial 8-Oxoguanine DNA Glycosylase MutM Citation Details In-Document Search Title: Structural and Biochemical Analysis of DNA Helix Invasion by the Bacterial 8-Oxoguanine DNA Glycosylase MutM Authors: Sung, Rou-Jia ; Zhang, Michael ; Qi, Yan ; Verdine, Gregory L. [1] ; Harvard) [2] ; DFCI) [2] + Show Author Affiliations (Harvard-Med) ( Publication Date: 2013-07-26
ET4169 Radar theory and systems
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Rainfall, clouds, wind, greenhouse gases Sea temperature, soil moisture, vegetation Ocean currents, polar ice, glaciers Questions: how much rain, ice, gas etc? 12 Titel van de ...
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.
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.
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.
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.
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.
Theory & Computation > Research > The Energy Materials Center...
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Theory & Computation In This Section Computation & Simulation Theory & Computation Computation & Simulation...
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
Optimal quantum control in nanostructures: Theory and application to a
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generic three-level system (Journal Article) | SciTech Connect Optimal quantum control in nanostructures: Theory and application to a generic three-level system Citation Details In-Document Search Title: Optimal quantum control in nanostructures: Theory and application to a generic three-level system Coherent carrier control in quantum nanostructures is studied within the framework of optimal control. We develop a general solution scheme for the optimization of an external control (e.g.,
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Theory & Modeling - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs Advanced
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.
Catalysis by Design: Bridging the Gap Between Theory and Experiments...
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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" ...
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 geometric method offers is a systematic treatment and simplified calculations.
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 modelmoreÂ Â» 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.Â«Â less
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 nucleon decay, located in DUSEL and roughly 20 times the size of current detectors, can perform the first three of these experiments. The last 3 can utilize the unique environment afforded by DUSEL to perform the most sensitive tests to date. Any one of these experiments can greatly increase our knowledge of nature. The Deep Underground Science and Engineering Laboratory (DUSEL), with a Large Megaton Size Detector, is desperately needed to address a set of fundamental issues in particle and astrophysics.
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 SegrÃ¨ Visual Archives, SegrÃ¨ 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
Theory, Simulation, and Computation
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and usability of tools to guide and interpret experiments, and provide prediction and control for complex phenomena and systems: the "Information Science and Technology"...
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...
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 benefits and risks, of both therapies in combination with RT.
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 groupâ€™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 todayâ€™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 investigations in cosmology, specifically on supergravity and GUT infl models, primordial gravity waves, dark matter models. The origin of baryon and dark matter in the universe has been explored by Professors Barr and Shafi The research program of Professors Gaisser and Stanev address current research topics in Particle Astrophysics, in particular atmospheric and cosmogenic neutrinos and ultra-high energy cosmic rays. Work also included use of LHC data to improve tools for interpreting cascades generated in the atmosphere by high-energy particles from the cosmos. Cosmogenic neutrinos produced by interactions of ultra-high energy cosmic rays as they propagate through the cosmic microwave background radiation provides insight into the origin of the highest energy particles in nature. Overall, the research covered topics in the energy, cosmic and intensity frontiers.
Biochemical Production of Ethanol from Corn Stover: 2007 State of Technology Model
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Biochemical Production of Ethanol from Corn Stover: 2007 State of Technology Model Andy Aden Technical Report NREL/TP-510-43205 May 2008 NREL is operated by Midwest Research Institute â— Battelle Contract No. DE-AC36-99-GO10337 National Renewable Energy Laboratory 1617 Cole Boulevard, Golden, Colorado 80401-3393 303-275-3000 * www.nrel.gov Operated for the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy by Midwest Research Institute * Battelle Contract No.
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.
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
3, 2015 DOE BETO Conversion Review Eric J. Steen, Ph.D. Lygos, Inc. DESIGN & OPTIMIZATION OF A BIOCHEMICAL PRODUCTION PLATFORM WITH BIOSENSOR-GUIDED SYNTHETIC EVOLUTION 2 CELLULOSIC SUGARS MALONYL-COA FATTY ACIDS MALONIC ACID Â§ï‚§ Malonyl-CoA lies on the carbon superhighway in biology Â§ï‚§ Pathway is compatible with all available, low-cost feedstocks Â§ï‚§ Malonyl-CoA is basis of fatty acid production (90%+ yields reported) Â§ï‚§ Malonic acid is an ideal molecule to produce biologically
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.
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.
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.
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.
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 thesemoreÂ Â» 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 Â¹Â³C 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-dâ‚ƒâ‚€ lacks the 1,380-1,550 cmâ»Â¹ 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.Â«Â 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-d?? 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
The Applied Mathematics for Power Systems (AMPS) (Technical Report...
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sub-problems are addressed within the appropriate AMPS foundational pillar - complex systems, control theory, and optimization theory - and merged or 'reconstructed' at their...
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.
ALS Evidence Confirms Combustion Theory
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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
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
There is strong agreement among policymakers, practitioners, and academic researchers that the concept of resilience must play a major role in assessing the extent to which various entities - critical infrastructure owners and operators, communities, regions, and the Nation - are prepared to respond to and recover from the full range of threats they face. Despite this agreement, consensus regarding important issues, such as how resilience should be defined, assessed, and measured, is lacking. The analysis presented here is part of a broader research effort to develop and implement assessments of resilience at the asset/facility and community/regional levels. The literature contains various definitions of resilience. Some studies have defined resilience as the ability of an entity to recover, or 'bounce back,' from the adverse effects of a natural or manmade threat. Such a definition assumes that actions taken prior to the occurrence of an adverse event - actions typically associated with resistance and anticipation - are not properly included as determinants of resilience. Other analyses, in contrast, include one or more of these actions in their definitions. To accommodate these different definitions, we recognize a subset of resistance- and anticipation-related actions that are taken based on the assumption that an adverse event is going to occur. Such actions are in the domain of resilience because they reduce both the immediate and longer-term adverse consequences that result from an adverse event. Recognizing resistance- and anticipation-related actions that take the adverse event as a given accommodates the set of resilience-related actions in a clear-cut manner. With these considerations in mind, resilience can be defined as: 'the ability of an entity - e.g., asset, organization, community, region - to anticipate, resist, absorb, respond to, adapt to, and recover from a disturbance.' Because critical infrastructure resilience is important both in its own 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-level components about which the least is known. Implementation of the strategies outlined here to assess resilience will facilitate the following four objectives: (1) Develop a methodology and supporting products to assess resilience at the asset/facility level, (2) Develop a methodology and supporting products to assess resilience at the critical infrastructure sector level, (3) Provide resilience-related information to critical infrastructure owners/operators to facilitate risk-based resource decision making, and (4) Provide resilience-related information to State and local mission partners to support their risk-based resource decision making.
Thermoelectric Materials by Design, Computational Theory and...
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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
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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 ...
Analytical theory of coherent synchrotron radiation wakefield...
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Analytical theory of coherent synchrotron radiation wakefield of short bunches shielded by conducting parallel plates Citation Details In-Document Search Title: Analytical theory...
Phelps, Michael E.
2009-09-01
Radiotracer techniques are used in environmental sciences, geology, biology and medicine. Radiotracers with Positron Emission Tomography (PET) provided biological examinations of ~3 million patients 2008. Despite the success of positron labeled tracers in many sciences, there is limited access in an affordable and convenient manner to develop and use new tracers. Integrated microfluidic chips are a new technology well matched to the concentrations of tracers. Our goal is to develop microfluidic chips and new synthesis approaches to enable wide dissemination of diverse types of tracers at low cost, and to produce new generations of radiochemists for which there are many unfilled jobs. The program objectives are to: 1. Develop an integrated microfluidic platform technology for synthesizing and 18F-labeling diverse arrays of different classes of molecules. 2. Incorporate microfluidic chips into small PC controlled devices (“Synthesizer”) with a platform interfaced to PC for electronic and fluid input/out control. 3. Establish a de-centralized model with Synthesizers for discovering and producing molecular imaging probes, only requiring delivery of inexpensive [18F]fluoride ion from commercial PET radiopharmacies vs the centralized approach of cyclotron facilities synthesizing and shipping a few different types of 18F-probes. 4. Develop a position sensitive avalanche photo diode (PSAPD) camera for beta particles embedded in a microfluidic chip for imaging and measuring transport and biochemical reaction rates to valid new 18F-labeled probes in an array of cell cultures. These objectives are met within a research and educational program integrating radio-chemistry, synthetic chemistry, biochemistry, engineering and biology in the Crump Institute for Molecular Imaging. The Radiochemistry Training Program exposes PhD and post doctoral students to molecular imaging in vitro in cells and microorganisms in microfluidic chips and in vivo with PET, from new technologies 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.
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.
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 âˆ’ 1) coupled, highly nonlinear equations for the various density profiles in the film. The new theory incorporates the essential â€œtransportâ€ 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, amoreÂ Â» finding in stark contrast to DAC data.Â«Â less
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).
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.
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.
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.
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 temperatures—resulting from chemical doping—leads 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 dynamics—such as the growth of the correlation length upon cooling—can 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.
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.
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.
PAT GRANDELLI, P.E.; GREG ROCHELEAU; JOHN HAMRICK, Ph.D.; MATT CHURCH, Ph.D.; BRIAN POWELL, Ph.D.
2012-09-29
This paper describes the modeling work by Makai Ocean Engineering, Inc. to simulate the biochemical effects of of the nutrient-enhanced seawater plumes that are discharged by one or several 100 megawatt OTEC plants. The modeling is needed to properly design OTEC plants that can operate sustainably with acceptably low biological impact. In order to quantify the effect of discharge configuration and phytoplankton response, Makai Ocean Engineering implemented a biological and physical model for the waters surrounding O`ahu, Hawai`i, using the EPA-approved Environmental Fluid Dynamics Code (EFDC). Each EFDC grid cell was approximately 1 square kilometer by 20 meters deep, and used a time step of three hours. The biological model was set up to simulate the biochemical response for three classes of organisms: Picoplankton (< 2 um) such as prochlorococccus, nanoplankton (2-20 um), and microplankton (> 20 um) e.g., diatoms. The dynamic biological phytoplankton model was calibrated using chemical and biological data collected for the Hawaii Ocean Time Series (HOTS) project. Peer review of the biological modeling was performed. The physical oceanography model uses boundary conditions from a surrounding Hawai'i Regional Ocean Model, (ROM) operated by the University of Hawai`i and the National Atmospheric and Oceanic Administration. The ROM provided tides, basin scale circulation, mesoscale variability, and atmospheric forcing into the edges of the EFDC computational domain. This model is the most accurate and sophisticated Hawai'ian Regional Ocean Model presently available, assimilating real-time oceanographic observations, as well as model calibration based upon temperature, current and salinity data collected during 2010 near the simulated OTEC site. The ROM program manager peer-reviewed Makai's implementation of the ROM output into our EFDC model. The supporting oceanographic data was collected for a Naval Facilities Engineering Command / Makai project. Results: The model was run for a 100 MW OTEC Plant consisting of four separate ducts, discharging a total combined flow rate of 420 m3/s of warm water and 320 m3/s of cold water in a mixed discharge at 70 meters deep. Each duct was assumed to have a discharge port diameter of 10.5m producing a downward discharge velocity of about 2.18 m/s. The natural system, as measured in the HOTS program, has an average concentration of 10-15 mgC/m3. To calibrate the biological model, we first ran the model with no OTEC plant and varied biological parameters until the simulated data was a good match to the HOTS observations. This modeling showed that phytoplankton concentration were patchy and highly dynamic. The patchiness was a good match with the data variability observed within the HOTS data sets. We then ran the model with simulated OTEC intake and discharge flows and associated nutrients. Directly under the OTEC plant, the near-field plume has an average terminal depth of 172 meters, with a volumetric dilution of 13:1. The average terminal plume temperature was 19.8oC. Nitrate concentrations are 1 to 2 umol/kg above ambient. The advecting plume then further dilutes to less than 1 umol/kg above ambient within a few kilometers downstream, while remaining at depth. Because this terminal near-field plume is well below the 1% light limited depths (~120m), no immediate biological utilization of the nutrients occurs. As the nitrate is advected and dispersed downstream, a fraction of the deep ocean nutrients (< 0.5 umol/kg perturbation) mix upward where they are utilized by the ambient phytoplankton population. This occurs approximately twenty-five kilometers downstream from the plant at 110 - 70 meters depth. For pico-phytoplankton, modeling results indicate that this nutrient perturbation causes a phytoplankton perturbation of approximately 1 mgC/m3 (~10% of average ambient concentrations) that covers an area 10x5 km in size at the 70 to 90m depth. Thus, the perturbations are well within the natural variability of the system, generally corresponding to a 10 to 15% increase above the average pico-phytoplankton biomass. This perturbation exhibits a meandering horizontal plume trajectory and spatial extent, but remains similar in magnitude (generally 1-2 mgC/m3). The diatom perturbations become more noticeable after three weeks of the simulation period, when the nearshore diatom population trends towards a greater concentration of 1 to 3 mgC/m3 . Relative to the background concentrations, this increased response is a fraction of the ambient, with perturbations remaining within fluctuations of the existing system. The perturbations were quantified by post-processing each time-step of model simulations without OTEC plants, with identical simulations that included OTEC plumes. Without this post processing, the 10-25% perturbations were obscured by the larger dynamic variations naturally caused by ocean circulation.
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. PDF icon deer08_narula.pdf More Documents & Publications Catalysis by Design: Bridging the Gap between Theory and Experiments Catalyst by Design - Theoretical, Nanostructural, and Experimental
Mirzabekov, Andrei Darievich (Moscow, RU); Lysov, Yuri Petrovich (Moscow, RU); Dubley, Svetlana A. (Moscow, RU)
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.
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
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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 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
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
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.
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.
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 KÃ¤hler 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.}
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...
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: To test 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: The area 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 ?0.2 ng/mL) had median BF survival of >8 years, compared with <4 years for patients with detectable PSA (>0.2 ng/mL) before initiation of RT. At 8 years, 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 with lower GC risk may benefit from delayed RT, as opposed to those with higher GC; however, this needs prospective validation. Genomic-based models may be useful for improved decision-making for treatment of high-risk prostate cancer.
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 compounds could be the products of: (i) primary recalcitrant biomolecules from non-BC sources or (ii) secondary processes involving microbial mediated oxidative or extracellular neoformation reactions of SOC from BC and non-BC sources; and stabilized through physical inaccessibility to decomposers due to sorption onto the surface or into porous structures of BC particles, selective preservation or through intermolecular interactions involving clay and BC particles.
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...
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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 recenmoreÂ Â» 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 â‰¥ 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.Â«Â less
Unimodular theory: A little pedagogical vision
Fernández Cristóbal, 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 thatmoreÂ Â» this solution enables DMF-mediated execution of several different biochemical reactions (RNA fragmentation, first-strand cDNA synthesis, and PCR) over a range of temperatures (4â€“95 Â°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.Â«Â 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 (4â€“95 Â°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.
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 ...
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...
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....
Analytical theory of coherent synchrotron radiation wakefield...
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parallel plates Citation Details In-Document Search Title: Analytical theory of coherent synchrotron radiation wakefield of short bunches shielded by conducting parallel ...
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...
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...
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.
Renormalized linear kinetic theory as derived from quantum field theory: A
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novel diagrammatic method for computing transport coefficients (Journal Article) | SciTech Connect Renormalized linear kinetic theory as derived from quantum field theory: A novel diagrammatic method for computing transport coefficients Citation Details In-Document Search Title: Renormalized linear kinetic theory as derived from quantum field theory: A novel diagrammatic method for computing transport coefficients We propose a novel diagrammatic method for computing transport coefficients in
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.
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.
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%.
Magnetoelectroluminescence of organic heterostructures: Analytical theory
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and spectrally resolved measurements (Journal Article) | DOE PAGES Magnetoelectroluminescence of organic heterostructures: Analytical theory and spectrally resolved measurements Â« Prev Next Â» Title: Magnetoelectroluminescence of organic heterostructures: Analytical theory and spectrally resolved measurements The effect of a magnetic field on the electroluminescence of organic light emitting devices originates from the hyperfine interaction between the electron/hole polarons and the
Magnetoelectroluminescence of organic heterostructures: Analytical theory
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and spectrally resolved measurements (Journal Article) | SciTech Connect SciTech Connect Search Results Journal Article: Magnetoelectroluminescence of organic heterostructures: Analytical theory and spectrally resolved measurements Citation Details In-Document Search Title: Magnetoelectroluminescence of organic heterostructures: Analytical theory and spectrally resolved measurements The effect of a magnetic field on the electroluminescence of organic light emitting devices originates from
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
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.
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 spirocheteâ€™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 redoxmoreÂ Â» 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 MgÂ²âº-dependent FAD pyrophosphatase to an FAD-binding protein. We also demonstrated that Ftp_Tp has a second enzymatic activity (MgÂ²âº-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_Tpâ€™s dual activities, thereby underscoring the role of MgÂ²âº 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.Â«Â less
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 electrode modification, photochemical systems, and tandem catalysis are briefly discussed. These areas may be important for developing practical systems for CO2 reduction, and they share the common theme of coupling chemical reactions. 7) Section 7 describes some of the crosscutting activities that are critical for advancing the science underpinning catalyst development. 8) The last section attempts to summarize common issues in biological and chemical catalysis and to identify challenges that must be addressed to achieve practical catalysts that are suitable for the reduction of CO2 to fuels.
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 knowledge, this particular problem was not addressed up to now. The software package Lamarc Kuhner et al. (2000) allows for sampling ARGs, but it assumes that recombination events only involve one breakpoint. However, in HIV recombinants usually have more than one breakpoint. Moreover, Lamarc does not perform an explicit breakpoint detection, but tries to find them by chance. Although this approach is suitable for most situations, it will not lead to satisfying results in case of highly recombining viruses with multiple breakpoints.
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
General Embedded Brane Effective Field Theories
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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.
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.
Towards a next theory of superconductivity
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Communications Office (505) 667-0471 Email "High magnetic-field measurements of doped copper-oxide superconductors are paving the way to a new theory of superconductivity," said...
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.
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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.
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.
Effective Theory of Chiral Superfluids and Superconductors
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March Â» Institute for Materials Science Seminar Effective Theory of Chiral Superfluids and Superconductors WHEN: Mar 24, 2016 9:00 AM - 1:00 PM WHERE: Hot Rocks Conference Room, TA-3, Bldg. 4200, Room 203-A SPEAKER: Sergej Moroz, Condensed Matter Theory Group, University of Colorado CONTACT: Caryll Blount (505) 665-3950 CATEGORY: Community Science TYPE: Seminar INTERNAL: Calendar Login Event Description Two-dimensional fermionic chiral superfluidity and superconductivity is an active area of
Electronic Structure Theory | Materials Science | NREL
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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
Computational Research and Theory (CRT) Facility
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Computational Research and Theory (CRT) Facility Community Berkeley Global Campus Environmental Documents Tours Community Programs Friends of Berkeley Lab â‡’ Navigate Section Community Berkeley Global Campus Environmental Documents Tours Community Programs Friends of Berkeley Lab Project Description The Computational Research and Theory (CRT) Facility will be on the forefront of high-performance supercomputing research and will be DOE's most efficient facility of its kind. Designed to take
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
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
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.
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.
Chiral effective field theory predictions for muon capture on...
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Journal Article: Chiral effective field theory predictions for muon capture on deuteron and 3He Citation Details In-Document Search Title: Chiral effective field theory...
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...
The Effective Field Theory of Cosmological Large Scale Structures...
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The Effective Field Theory of Cosmological Large Scale Structures Citation Details In-Document Search Title: The Effective Field Theory of Cosmological Large Scale Structures...
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...
Density Functional Theory Approach to Nuclear Fission (Conference...
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Density Functional Theory Approach to Nuclear Fission Citation Details In-Document Search Title: Density Functional Theory Approach to Nuclear Fission You are accessing a...
Summary Report from Theory Focus Session on Hydrogen Storage...
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Summary Report from DOE Theory Focus Session on Hydrogen Storage Materials Kinetics, Mechanics and Microstructure Changes in Storage Media DOE Theory Focus Session on Hydrogen ...
MaRIE theory, modeling and computation roadmap executive summary...
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Conference: MaRIE theory, modeling and computation roadmap executive summary Citation Details In-Document Search Title: MaRIE theory, modeling and computation roadmap executive ...
S-duality of nonsupersymmetric gauge theories (Journal Article...
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S-duality of nonsupersymmetric gauge theories Citation Details In-Document Search Title: S-duality of nonsupersymmetric gauge theories Authors: Hook, Anson ; Princeton, Inst. ...
Effective field theory of fractional quantized Hall nematics...
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Effective field theory of fractional quantized Hall nematics Citation Details In-Document Search Title: Effective field theory of fractional quantized Hall nematics Authors: ...
Microscopic theory of quantum anomalous Hall effect in graphene...
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Microscopic theory of quantum anomalous Hall effect in graphene Citation Details In-Document Search Title: Microscopic theory of quantum anomalous Hall effect in graphene Authors: ...
Density Functional Theory Approach to Nuclear Fission (Conference...
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Density Functional Theory Approach to Nuclear Fission Citation Details In-Document Search Title: Density Functional Theory Approach to Nuclear Fission Authors: Schunck, N Publication ...
The Effective Field Theory of Dark Matter Direct Detection (Journal...
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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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Simulation and Theory of Ions at Atmospherically Relevant Aqueous...
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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...
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...
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 ? > 0, pairs of conjugate functionals ({sup ?}E, {sup ?}F) that converge to (E, F) pointwise everywhere as ? ? 0{sup +}, and such that {sup ?}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 ?}E(v) in a simple way. All concepts and results pertaining to the original (E, F) pair have direct counterparts in results for ({sup ?}E, {sup ?}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 ?}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.
Sleeve reaction chamber system
Northrup, M. Allen (Berkeley, CA); Beeman, Barton V. (San Mateo, CA); Benett, William J. (Livermore, CA); Hadley, Dean R. (Manteca, CA); Landre, Phoebe (Livermore, CA); Lehew, Stacy L. (Livermore, CA); Krulevitch, Peter A. (Pleasanton, CA)
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.
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.
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.
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.
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. PDF icon theory_session_agenda.pdf More Documents & Publications Summary Report from Theory Focus Session on Hydrogen Storage Materials U.S. Department of Energy Theorty Focus Session on Hydrogen Storage Materials Prediction of New Hydrogen Storage Compounds and
Summary Report from Theory Focus Session on Hydrogen Storage Materials |
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Department of Energy Theory Focus Session on Hydrogen Storage Materials Summary Report from Theory Focus Session on Hydrogen Storage Materials This report provides information about the Theory Focus Session on Hydrogen Storage Materials held on May 18, 2006 in Crystal City, Va. PDF icon theory_session_summary.pdf More Documents & Publications Summary Report from DOE Theory Focus Session on Hydrogen Storage Materials Kinetics, Mechanics and Microstructure Changes in Storage Media DOE
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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
Photovoltaic System Fault Detection
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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
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
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2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting PDF icon pm013_singh_2012_o.pdf More Documents & Publications Thermoelectrics Theory and Structure Thermoelectric Materials for Automotive Applications Recent Theoretical Results for Advanced Thermoelectric Materials
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.}
Towards a deeper insight into strongly correlated electron systems...
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Towards a deeper insight into strongly correlated electron systems- the symbiosis between experiment and theory Citation Details In-Document Search Title: Towards a deeper insight...
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.
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.
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 performed in PossibleRisk. [LEDTools] LEDTools is a general purpose linguistic evaluation tool and allows user defined universes of discourse and approximate reasoning rules, whereas PossibleRisk uses predefined universes of discourse (risk, attack, success, loss, and consequence) and rules. Also LEDTools has the capability to model a large number of threat scenarios with a graph and to integrate the scenarios (paths from the graph) into the linguistic evaluation. Example uses of PossibleRisk and LEDTools for the possibilistic evaluation of terrorist risk are provided in this report.
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. (San Antonio, TX); Kiel, Johnathan L. (San Antonio, TX); Batishko, Charles R. (West Richland, WA); Stahl, Kurt A. (Richland, WA)
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.
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.
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
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 andmoreÂ Â» experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.Â«Â less
On partially massless theory in 3 dimensions
Alexandrov, Sergei; Deffayet, CÃ©dric
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.
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 theoristsmore »and experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.« less
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 perturbativemoreÂ Â» 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.Â«Â less
Neutralino dark matter in BMSSM effective theory
Berg, Marcus; Edsjö, Joakim; Lundström, Erik; Sjörs, 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.
{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.}
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.
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.
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.
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} ? 1.5–2.0 GeV/fm{sup 3}) are possible considering quadratic corrections of f(G) gravity. The magnetic field strength in the star center is of order 6–8 × 10{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.
2014-05-19
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 inmoreÂ Â» 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.Â«Â 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.
2014-10-08
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 inmoreÂ Â» 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.Â«Â less
Empirical Validation Workshop: Need and Theory
gov Empirical Validation Workshop: Need and Theory, Jan 28-29, 2015 Model vs Measured Pre-normative work by Labs, IEA, ASHRAE etc. becomes... Normative ANSI/ASHRAE Standard 140 Software Testing & Diagnostic Method: Finding needles in haystacks (BESTEST) 2 IRS & RESNET Qualified Software BESTESTed with Standard 140 EnerSim 179D Commercial Building Tax Credits (13 Simulation Tools) Hourly Analysis Program (HAP) RESNET (HERS, IECC, Tax Credits)(6 Tools) EnergyInsights(tm) TRANE/TRACE
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.
A different Big Bang theory: Los Alamos
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
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
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
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.
Hidalgo, Alejandro A.; Department of Molecular Pharmacology and Therapeutics, NY ; 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-mediated transcriptional activity was more efficient in 4 out of 13 CAS (30%), as compared to the BAS sample pair. Consistent with the reduced response to 1,25D{sub 3} observed in CAS, chromatin immunoprecipitation (ChIP) assays indicated decreased recruitment of coactivators SRC-1/CBP, without major changes in the recruitment of VDR to the CYP24 promoter. In addition, we observed that GR-mediated transcriptional activity was also altered in CAS, as compared to BAS. Disruption of coactivators SRC-1/CBP recruitment may promote hormone resistance in CaP, and highlights the relevance of molecular diagnosis and drug design in tumor cell microenvironment.
Local Three-Nucleon Interaction from Chiral Effective Field Theory (Journal
Office of Scientific and Technical Information (OSTI)
Article) | SciTech Connect Journal Article: Local Three-Nucleon Interaction from Chiral Effective Field Theory Citation Details In-Document Search Title: Local Three-Nucleon Interaction from Chiral Effective Field Theory Authors: Navratil, P Publication Date: 2007-04-27 OSTI Identifier: 941401 Report Number(s): UCRL-JRNL-230339 DOE Contract Number: W-7405-ENG-48 Resource Type: Journal Article Resource Relation: Journal Name: Few-Body Systems, vol. 41, N/A, November 30, 2007, pp. 117 Research
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 researchmoreÂ Â» streams which flow into and out of QCD, as well as a vision for future developments.Â«Â less
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.; HÃ¶llwieser, 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.
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 ...
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
Effective Field Theory of Fractional Quantized Hall Nematics (Journal
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
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
Soft Collinear Effective Theory (Journal Article) | SciTech Connect
Office of Scientific and Technical Information (OSTI)
Soft Collinear Effective Theory Citation Details In-Document Search Title: Soft Collinear Effective Theory In this talk I review soft collinear effective theory. After a discussion of the formalism and properties of the effective field theory, I turn to phenomenology. I present results on color-suppressed B {yields} D decays, and on the {upsilon} radiative decay spectrum. Authors: Fleming, Sean [1] + Show Author Affiliations Physics Department, University of Arizona, Tucson, AZ 85719 (United
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.
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
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
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. SpartÃ¡, 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
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.
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, Döring, 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 Döring 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.
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 $2.15/gal in 2007$.
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.
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}
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 Î¼Î½ decay which exceed experimental bounds. We show how embedding the model in a larger and arguably renormalizable theory restores gauge invariance ofmoreÂ Â» 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.Â«Â less
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.
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 ?? 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.
Shortcuts to adiabaticity from linear response theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Acconcia, Thiago V.; BonanÃ§a, 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 foundâ€”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 tomoreÂ Â» adiabaticity for specific and very short driving times.Â«Â less
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.
Shortcuts to adiabaticity from linear response theory
Acconcia, Thiago V.; BonanÃ§a, 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 foundâ€”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.
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.
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.
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.
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.
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 the excess accumulation of ethane at the interface.
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 Arâ€“Ar rdfs considered pointwise, the numerical results for themoreÂ Â» 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 Arâ€“Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2â€™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 â‰ˆ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.Â«Â 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 Arâ€“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 Arâ€“Ar rdfs permit evaluation of osmotic second virial coefficients B_{2}. Those B_{2}â€™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} â‰ˆ 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
Kühn, 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. Kühn 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.
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.
MaRIE theory, modeling and computation roadmap executive summary
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(Conference) | SciTech Connect Conference: MaRIE theory, modeling and computation roadmap executive summary Citation Details In-Document Search Title: MaRIE theory, modeling and computation roadmap executive summary The confluence of MaRIE (Matter-Radiation Interactions in Extreme) and extreme (exascale) computing timelines offers a unique opportunity in co-designing the elements of materials discovery, with theory and high performance computing, itself co-designed by constrained
DARK MATTER HALO PROFILES OF MASSIVE CLUSTERS: THEORY VERSUS OBSERVATIONS
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(Journal Article) | SciTech Connect DARK MATTER HALO PROFILES OF MASSIVE CLUSTERS: THEORY VERSUS OBSERVATIONS Citation Details In-Document Search Title: DARK MATTER HALO PROFILES OF MASSIVE CLUSTERS: THEORY VERSUS OBSERVATIONS Dark-matter-dominated cluster-scale halos act as an important cosmological probe and provide a key testing ground for structure formation theory. Focusing on their mass profiles, we have carried out (gravity-only) simulations of the concordance {Lambda}CDM cosmology,
Dissipative Effects in the Effective Field Theory of Inflation (Journal
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Article) | SciTech Connect SciTech Connect Search Results Journal Article: 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
Boundary conformal field theory and tunneling of edge quasiparticles in
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non-Abelian topological states (Journal Article) | SciTech Connect Boundary conformal field theory and tunneling of edge quasiparticles in non-Abelian topological states Citation Details In-Document Search Title: Boundary conformal field theory and tunneling of edge quasiparticles in non-Abelian topological states We explain how (perturbed) boundary conformal field theory allows us to understand the tunneling of edge quasiparticles in non-Abelian topological states. The coupling between a
CONVECTION THEORY AND SUB-PHOTOSPHERIC STRATIFICATION (Journal Article) |
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SciTech Connect CONVECTION THEORY AND SUB-PHOTOSPHERIC STRATIFICATION Citation Details In-Document Search Title: CONVECTION THEORY AND SUB-PHOTOSPHERIC STRATIFICATION As a preliminary step toward a complete theoretical integration of three-dimensional compressible hydrodynamic simulations into stellar evolution, convection at the surface and sub-surface layers of the Sun is re-examined, from a restricted point of view, in the language of mixing-length theory (MLT). Requiring that MLT use a
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.
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
Theory in evaluation of actinide fission and capture cross sections.
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(Conference) | SciTech Connect Theory in evaluation of actinide fission and capture cross sections. Citation Details In-Document Search Title: Theory in evaluation of actinide fission and capture cross sections. The authors discuss the possibilities and limitations of the use of theory as a tool in the evaluation of actinide fission and capture cross-sections. They consider especially the target {sup 235}U as an example. They emphasize the roles of intermediate structure in the fission
Thermoelectric Materials by Design, Computational Theory and Structure |
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Department of Energy by Design, Computational Theory and Structure Thermoelectric Materials by Design, Computational Theory and Structure 2009 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. PDF icon pm_11_singh.pdf More Documents & Publications Thermoelectrics Theory and Structure Vehicle Technologies Office: 2008 Oak Ridge Transportation Technology Program Annual Report Recent Theoretical Results
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 which ADT could provide the most benefit remain open questions.
DOE fundamentals handbook: Nuclear physics and reactor theory
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 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.
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,...
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...
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...
Constraining PCP Violating Varying Alpha Theory through Laboratory...
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Constraining PCP Violating Varying Alpha Theory through Laboratory Experiments In this report we have studied the implication of a parity and charge-parity (PCP) violating...
Fragment Yields Calculated in a Time-Dependent Microscopic Theory...
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Fragment Yields Calculated in a Time-Dependent Microscopic Theory of Fission Citation Details In-Document Search Title: Fragment Yields Calculated in a Time-Dependent Microscopic ...
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...
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 ...
Breaking Ground on Computational Research and Theory Facility
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Berkeley Lab Breaks Ground on New Computational Research Facility Breaking Ground on Computational Research and Theory Facility CRT to Foster Scientific Collaboration in...
Kinetic Theory of Turbulent Multiphase Flow | The Ames Laboratory
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Kinetic Theory of Turbulent Multiphase Flow FWPProject Description: Project Leader(s): Rodney Fox It is proposed to further the present understanding of turbulent gas-solid...
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...
J. Robert Schrieffer and the BCS Theory of Superconductivity
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J. Robert Schrieffer and the BCS Theory of Superconductivity Resources with Additional Information J. Robert Schrieffer Courtesy of NHMFL Robert Schrieffer received his BS from ...
Aspects of Holography for Theories with Hyperscaling Violation...
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Aspects of Holography for Theories with Hyperscaling Violation Authors: Dong, Xi ; Harrison, Sarah ; Kachru, Shamit ; Torroba, Gonzalo ; Wang, Huajia ; Stanford U., ITP...
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 spirocheteâ€™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 MgÂ²âº-dependent FAD pyrophosphatase to an FAD-binding protein. We also demonstrated that Ftp_Tp has a second enzymatic activity (MgÂ²âº-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_Tpâ€™s dual activities, thereby underscoring the role of MgÂ²âº 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.
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 mineral–water 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 formmore »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.« less
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 mineral–water 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.
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.
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.
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.
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.
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.
NYO-7593 LECTIJHES ON DISPERSION THEORY
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7593 LECTIJHES ON DISPERSION THEORY by Abduss S a lm Departiaent o f Physics U n iv e rsity o f R ochester R o ch ester, New York L E G A L N O T I C E T h is r e p o r t w as p r e p a r e d a s a n a c c o u n t o f G o v e m m e n t s p o n s o r e d w o rk . N e ith e r the U nited S ta te s , n o r th e C o m m is s io n , n o r any p e r s o n a c tin g on b e h a lf of th e C o m m issio n : A . M a k es any w a r r a n ty o r re p r e s e n ta tio n , e x p r e s s e d o r im p lie d , w
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.
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.
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)
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 Mechanismsâ€”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. CommonmoreÂ Â» 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.Â«Â less
Effective field theory: A modern approach to anomalous couplings
Degrande, Céline; Centre for Particle Physics and Phenomenology , Université Catholique de Louvain, Chemin du Cyclotron 2, B-1348 Louvain-la-Neuve ; Greiner, Nicolas; Max-Planck-Institut für Physik, Föhringer Ring 6, 80805 München ; Kilian, Wolfgang; University of Siegen, Fachbereich Physik, D-57068 Siegen ; Mattelaer, Olivier; Mebane, Harrison; Stelzer, Tim; Willenbrock, Scott; Zhang, Cen; Centre for Particle Physics and Phenomenology , Université Catholique de Louvain, Chemin du Cyclotron 2, B-1348 Louvain-la-Neuve
2013-08-15
We advocate an effective field theory approach to anomalous couplings. The effective field theory approach is the natural way to extend the standard model such that the gauge symmetries are respected. It is general enough to capture any physics beyond the standard model, yet also provides guidance as to the most likely place to see the effects of new physics. The effective field theory approach also clarifies that one need not be concerned with the violation of unitarity in scattering processes at high energy. We apply these ideas to pair production of electroweak vector bosons. -- Highlights: •We discuss the advantages of effective field theories compared to anomalous couplings. •We show that one need not be concerned with unitarity violation at high energy. •We discuss the application of effective field theory to weak boson physics.
Design tools for complex dynamic security systems.
Byrne, Raymond Harry; Rigdon, James Brian; Rohrer, Brandon Robinson; Laguna, Glenn A.; Robinett, Rush D. III; Groom, Kenneth Neal; Wilson, David Gerald; Bickerstaff, Robert J.; Harrington, John J.
2007-01-01
The development of tools for complex dynamic security systems is not a straight forward engineering task but, rather, a scientific task where discovery of new scientific principles and math is necessary. For years, scientists have observed complex behavior but have had difficulty understanding it. Prominent examples include: insect colony organization, the stock market, molecular interactions, fractals, and emergent behavior. Engineering such systems will be an even greater challenge. This report explores four tools for engineered complex dynamic security systems: Partially Observable Markov Decision Process, Percolation Theory, Graph Theory, and Exergy/Entropy Theory. Additionally, enabling hardware technology for next generation security systems are described: a 100 node wireless sensor network, unmanned ground vehicle and unmanned aerial vehicle.
Particle systems and nonlinear Landau damping
Villani, Cédric
2014-03-15
Some works dealing with the long-time behavior of interacting particle systems are reviewed and put into perspective, with focus on the classical Kolmogorov–Arnold–Moser theory and recent results of Landau damping in the nonlinear perturbative regime, obtained in collaboration with Clément Mouhot. Analogies are discussed, as well as new qualitative insights in the theory. Finally, the connection with a more recent work on the inviscid Landau damping near the Couette shear flow, by Bedrossian and Masmoudi, is briefly discussed.
Coherent Synchrotron Radiation: Theory and Simulations.
Novokhatski, Alexander; /SLAC
2012-03-29
The physics of coherent synchrotron radiation (CSR) emitted by ultra-relativistic electron bunches, known since the last century, has become increasingly important with the development of high peak current free electron lasers and shorter bunch lengths in storage rings. Coherent radiation can be described as a low frequency part of the familiar synchrotron radiation in bending magnets. As this part is independent of the electron energy, the fields of different electrons of a short bunch can be in phase and the total power of the radiation will be quadratic with the number of electrons. Naturally the frequency spectrum of the longitudinal electron distribution in a bunch is of the same importance as the overall electron bunch length. The interest in the utilization of high power radiation from the terahertz and far infrared region in the field of chemical, physical and biological processes has led synchrotron radiation facilities to pay more attention to the production of coherent radiation. Several laboratories have proposed the construction of a facility wholly dedicated to terahertz production using the coherent radiation in bending magnets initiated by the longitudinal instabilities in the ring. Existing synchrotron radiation facilities also consider such a possibility among their future plans. There is a beautiful introduction to CSR in the 'ICFA Beam Dynamics Newsletter' N 35 (Editor C. Biscari). In this paper we recall the basic properties of CSR from the theory and what new effects, we can get from the precise simulations of the coherent radiation using numerical solutions of Maxwell's equations. In particular, transverse variation of the particle energy loss in a bunch, discovered in these simulations, explains the slice emittance growth in bending magnets of the bunch compressors and transverse de-coherence in undulators. CSR may play same the role as the effect of quantum fluctuations of synchrotron radiation in damping rings. It can limit the minimum achievable emittance in the synchrotron light sources for short bunches.
Dipole nano-laser: Theory and properties
Ghannam, T.
2014-03-31
In this paper we outline the main quantum properties of the system of nano-based laser called Dipole Nano-Laser emphasizing mainly on its ability to produce coherent light and for different configurations such as different embedding materials and subjecting it to an external classical electric field.
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.4.3.100 Development of a thermophilic SSF system for butanol production March 25, 2015 Vicki Thompson Idaho National Laboratory This presentation does not contain any proprietary, confidential, or otherwise restricted information Biochemical Conversion Ken Sale Sandia National Laboratory 2 | Bioenergy Technologies Office Goal Statement * Decrease capital and operating costs in the biological conversion of lignocellulosic biomass to butanol through development of a thermophilic simultaneous
Systematic low-energy effective field theory for electron-doped antiferromagnets
Bruegger, C.; Kaempfer, F.; Moser, M.; Wiese, U.-J.; Hofmann, C. P.; Pepe, M.
2007-06-01
In contrast to hole-doped systems which have hole pockets centered at ({+-}({pi}/2a),{+-}({pi}/2a)), in lightly electron-doped antiferromagnets the charged quasiparticles reside in momentum space pockets centered at (({pi}/a),0) or (0,({pi}/a)). This has important consequences for the corresponding low-energy effective field theory of magnons and electrons which is constructed in this paper. In particular, in contrast to the hole-doped case, the magnon-mediated forces between two electrons depend on the total momentum P-vector of the pair. For P-vector=0, the one-magnon exchange potential between two electrons at distance r is proportional to 1/r{sup 4}, while in the hole case, it has a 1/r{sup 2} dependence. The effective theory predicts that spiral phases are absent in electron-doped antiferromagnets.
The General Theory of Relativity - F
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F. Black Holes The effects of spacetime curvature on light, on time, on distance, and on spinning objects can all be seen in the familiar gravitational fields of the earth and the solar system. General relativity implies the existence of some even more intriguing phenomena, associated with the extremely intense gravitational fields known as black holes. Outside a black hole, spacetime has the same kind of shape that we find around a massive object, but within, the shape of spacetime takes an
Hamiltonian structure of scalar-tensor theories beyond Horndeski
Lin, Chunshan; Mukohyama, Shinji; Namba, Ryo; Saitou, Rio E-mail: shinji.mukohyama@yukawa.kyoto-u.ac.jp E-mail: rio.saitou@ipmu.jp
2014-10-01
We study the nature of constraints and the Hamiltonian structure in a scalar-tensor theory of gravity recently proposed by Gleyzes, Langlois, Piazza and Vernizzi (GLPV). For the simple case with A{sub 5}=0, namely when the canonical momenta conjugate to the spatial metric are linear in the extrinsic curvature, we prove that the number of physical degrees of freedom is three at fully nonlinear level, as claimed by GLPV. Therefore, while this theory extends Horndeski's scalar-tensor gravity theory, it is protected against additional degrees of freedom.
Large N phase transitions in massive N = 2 gauge theories
Russo, J. G.
2014-07-23
Using exact results obtained from localization on S{sup 4}, we explore the large N limit of N = 2 super Yang-Mills theories with massive matter multiplets. In this talk we discuss two cases: N = 2* theory, describing a massive hypermultiplet in the adjoint representation, and super QCD with massive quarks. When the radius of the four-sphere is sent to infinity these theories are described by solvable matrix models, which exhibit a number of interesting phenomena including quantum phase transitions at finite 't Hooft coupling.
Supersymmetry of Green-Schwarz superstring and matrix string theory
Hyun, Seungjoon; Shin, Hyeonjoon
2001-08-15
We study the dynamics of a Green-Schwarz superstring on the gravitational wave background corresponding to the matrix string theory and the supersymmetry transformation rules of the superstring. The dynamics is obtained in the light-cone formulation and is shown to agree with that derived from matrix string theory. The supersymmetry structure has corrections due to the effect of the background and is identified with that of the low-energy one-loop effective action of matrix string theory in a two superstring background in the weak string coupling limit.
Gauge theories on hyperbolic spaces and dual wormhole instabilities
Buchel, Alex
2004-09-15
We study supergravity duals of strongly coupled four-dimensional gauge theories formulated on compact quotients of hyperbolic spaces. The resulting background geometries are represented by Euclidean wormholes, which complicate establishing the precise gauge theory/string theory correspondence dictionary. These backgrounds suffer from the nonperturbative instabilities arising from the D3D3-bar pair-production in the background four-form potential. We discuss conditions for suppressing this Schwingerlike instability. We find that Euclidean wormholes arising in this construction develop a naked singularity before they can be stabilized.
Kelly, Aaron; Markland, Thomas E.; Brackbill, Nora
2015-03-07
In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times.
A coupled theory of tropical climatology: Warm pool, cold tongue, and Walker circulation
Zhengyu Liu; Boyin Huang
1997-07-01
Based on results from analytic and general circulation models, the authors propose a theory for the coupled warm pool, cold tongue, and Walker circulation system. The intensity of the coupled system is determined by the coupling strength, the local equilibrium time, and latitudinal differential heating. Most importantly, this intensity is strongly regulated in the coupled system, with a saturation level that can be reached at a modest coupling strength. The saturation west-east sea surface temperature difference (and the associated Walker circulation) corresponds to about one-quarter of the latitudinal differential equilibrium temperature. This regulation is caused primarily by the decoupling of the SST gradient from a strong ocean current. The author`s estimate suggests that the present Pacific is near the saturation state. Furthermore, the much weaker Walker circulation system in the Atlantic Ocean is interpreted as being the result of the influence of the adjacent land, which is able to extend into the entire Atlantic to change the zonal distribution of the trade wind. The theory is also applied to understand the tropical climatology in coupled GCM simulations, in the Last Glacial Maximum climate, and in the global warming climate, as well as in the regulation of the tropical sea surface temperature. 41 refs., 15 figs.
20013-2014 Section III: Nuclear Theory
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Anomalous asymptotics of radial overlap functions for bound systems of three or more particles L. D. Blokhintsev, A. M. Mukhamedzhanov, and R. Yarmukhamedov Astrophysical reaction rate for 17F(p,Î³)18Ne from the transfer reaction 13C(17O, 18O)12C T. Al-Abdullah, F. Carstoiu, X. Chen, H. L. Clark, C. A. Gagliardi, Y. -W. Lui, A. Mukhamedzhanov, G. Tabacaru, Y. Tokimoto, L. Trache, R. E. Tribble, and Y. Zhai Big bang nucleosynthesis revisited via Trojan Horse method measurements R. G. Pizzone, R.
Highly Concentrated Palladium Hydrides/Deuterides; Theory
Papaconstantopoulos, Dimitrios
2013-11-26
Accomplishments are reported in these areas: tight-binding molecular dynamics study of palladium; First-principles calculations and tight-binding molecular dynamics simulations of the palladium-hydrogen system; tight-binding studies of bulk properties and hydrogen vacancies in KBH{sub 4}; tight-binding study of boron structures; development of angular dependent potentials for Pd-H; and density functional and tight-binding calculations for the light-hydrides NaAlH4 and NaBH4
New Dualities in Supersymmetric Chiral Gauge Theories (Journal...
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claim that all these theories flow to the same superconformal fixed point. A very rich phase structure is found when the number of flavors is reduced below N + 3, including a...
Microscopic Theory of Nuclear Fission: Recent Highlights | Argonne...
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world, a predictive theory of fission should instead be based solely on quantum many-body methods and our best knowledge of nuclear forces. Today, there is a consensus that...
Leon Cooper, Cooper Pairs, and the BCS Theory
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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...
J. Robert Schrieffer and the BCS Theory of Superconductivity
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and his research is available in full-text and on the Web. Documents: Microscopic Theory of Superconductivity; Physical Review, Vol. 106, Issue 1: 162-164, April 1, 1957...
Local Three-Nucleon Interaction from Chiral Effective Field Theory...
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In-Document Search Title: Local Three-Nucleon Interaction from Chiral Effective Field Theory You are accessing a document from the Department of Energy's (DOE) SciTech...
DOE Theory Focus Session on Hydrogen Storage Materials
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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...
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 ... in an analysis of this stability that are associated with the potential-well distortion. ...
Experimental assessment of unvalidated assumptions in classical plasticity theory.
Brannon, Rebecca Moss; Burghardt, Jeffrey A.; Bauer, Stephen J.; Bronowski, David R.
2009-01-01
This report investigates the validity of several key assumptions in classical plasticity theory regarding material response to changes in the loading direction. Three metals, two rock types, and one ceramic were subjected to non-standard loading directions, and the resulting strain response increments were displayed in Gudehus diagrams to illustrate the approximation error of classical plasticity theories. A rigorous mathematical framework for fitting classical theories to the data, thus quantifying the error, is provided. Further data analysis techniques are presented that allow testing for the effect of changes in loading direction without having to use a new sample and for inferring the yield normal and flow directions without having to measure the yield surface. Though the data are inconclusive, there is indication that classical, incrementally linear, plasticity theory may be inadequate over a certain range of loading directions. This range of loading directions also coincides with loading directions that are known to produce a physically inadmissible instability for any nonassociative plasticity model.
Theory of Multiple Coulomb Scattering from Extended Nuclei
DOE R&D Accomplishments [OSTI]
Cooper, L. N.; Rainwater, J.
1954-08-01
Two independent methods are described for calculating the multiple scattering distribution for projected angle scattering resulting when very high energy charged particles traverse a thick scatterer. The results are compared with the theories of Moliere and Olbert.
Nonlocal microscopic theory of quantum friction between parallel metallic slabs
Despoja, Vito
2011-05-15
We present a new derivation of the friction force between two metallic slabs moving with constant relative parallel velocity, based on T=0 quantum-field theory formalism. By including a fully nonlocal description of dynamically screened electron fluctuations in the slab, and avoiding the usual matching-condition procedure, we generalize previous expressions for the friction force, to which our results reduce in the local limit. Analyzing the friction force calculated in the two local models and in the nonlocal theory, we show that for physically relevant velocities local theories using the plasmon and Drude models of dielectric response are inappropriate to describe friction, which is due to excitation of low-energy electron-hole pairs, which are properly included in nonlocal theory. We also show that inclusion of dissipation in the nonlocal electronic response has negligible influence on friction.
Towards a deeper insight into strongly correlated electron systems...
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electron systems- the symbiosis between experiment and theory Authors: Fischer, Peter Publication Date: 2007-03-01 OSTI Identifier: 926613 Report Number(s): LBNL--63253 R&D...
Data Sampling and Filtering inPV System Performance Monitoring
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... Keeping close tabs on system operation is one way to mitigate financial risks. The ... to a series of bits the processing possibilities are almost endless, at least in theory. ...
Density functional theory based generalized effective fragment potential method
Nguyen, Kiet A. E-mail: ruth.pachter@wpafb.af.mil; Pachter, Ruth E-mail: ruth.pachter@wpafb.af.mil; Day, Paul N.
2014-06-28
We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.
Unified molecular field theory for collinear and noncollinear Heisenberg antiferromagnets
Johnston, David C.
2015-02-27
In this study, a unified molecular field theory (MFT) is presented that applies to both collinear and planar noncollinear Heisenberg antiferromagnets (AFs) on the same footing. The spins in the system are assumed to be identical and crystallographically equivalent. This formulation allows calculations of the anisotropic magnetic susceptibility Ï‡ versus temperature T below the AF ordering temperature T_{N} to be carried out for arbitrary Heisenberg exchange interactions J_{ij} between arbitrary neighbors j of a given spin i without recourse to magnetic sublattices. The Weiss temperature Î¸_{p} in the Curie-Weiss law is written in terms of the J_{ij} values and T_{N} in terms of the J_{ij} values and an assumed AF structure. Other magnetic and thermal properties are then expressed in terms of quantities easily accessible from experiment as laws of corresponding states for a given spin S. For collinear ordering these properties are the reduced temperature t=T/T_{N}, the ratio f = Î¸_{p}/T_{N}, and S. For planar noncollinear helical or cycloidal ordering, an additional parameter is the wave vector of the helix or cycloid. The MFT is also applicable to AFs with other AF structures. The MFT predicts that Ï‡(T â‰¤ T_{N}) of noncollinear 120Â° spin structures on triangular lattices is isotropic and independent of S and T and thus clarifies the origin of this universally observed behavior. The high-field magnetization and heat capacity for fields applied perpendicular to the ordering axis (collinear AFs) and ordering plane (planar noncollinear AFs) are also calculated and expressed for both types of AF structures as laws of corresponding states for a given S, and the reduced perpendicular field versus reduced temperature phase diagram is constructed.
Unified molecular field theory for collinear and noncollinear Heisenberg antiferromagnets
Johnston, David C.
2015-02-27
In this study, a unified molecular field theory (MFT) is presented that applies to both collinear and planar noncollinear Heisenberg antiferromagnets (AFs) on the same footing. The spins in the system are assumed to be identical and crystallographically equivalent. This formulation allows calculations of the anisotropic magnetic susceptibility ? versus temperature T below the AF ordering temperature T_{N} to be carried out for arbitrary Heisenberg exchange interactions J_{ij} between arbitrary neighbors j of a given spin i without recourse to magnetic sublattices. The Weiss temperature ?_{p} in the Curie-Weiss law is written in terms of the J_{ij} values and T_{N} in terms of the J_{ij} values and an assumed AF structure. Other magnetic and thermal properties are then expressed in terms of quantities easily accessible from experiment as laws of corresponding states for a given spin S. For collinear ordering these properties are the reduced temperature t=T/T_{N}, the ratio f = ?_{p}/T_{N}, and S. For planar noncollinear helical or cycloidal ordering, an additional parameter is the wave vector of the helix or cycloid. The MFT is also applicable to AFs with other AF structures. The MFT predicts that ?(T ? T_{N}) of noncollinear 120° spin structures on triangular lattices is isotropic and independent of S and T and thus clarifies the origin of this universally observed behavior. The high-field magnetization and heat capacity for fields applied perpendicular to the ordering axis (collinear AFs) and ordering plane (planar noncollinear AFs) are also calculated and expressed for both types of AF structures as laws of corresponding states for a given S, and the reduced perpendicular field versus reduced temperature phase diagram is constructed.
Unified molecular field theory for collinear and noncollinear Heisenberg antiferromagnets
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Johnston, David C.
2015-02-27
In this study, a unified molecular field theory (MFT) is presented that applies to both collinear and planar noncollinear Heisenberg antiferromagnets (AFs) on the same footing. The spins in the system are assumed to be identical and crystallographically equivalent. This formulation allows calculations of the anisotropic magnetic susceptibility Ï‡ versus temperature T below the AF ordering temperature TN to be carried out for arbitrary Heisenberg exchange interactions Jij between arbitrary neighbors j of a given spin i without recourse to magnetic sublattices. The Weiss temperature Î¸p in the Curie-Weiss law is written in terms of the Jij values and TNmoreÂ Â» in terms of the Jij values and an assumed AF structure. Other magnetic and thermal properties are then expressed in terms of quantities easily accessible from experiment as laws of corresponding states for a given spin S. For collinear ordering these properties are the reduced temperature t=T/TN, the ratio f = Î¸p/TN, and S. For planar noncollinear helical or cycloidal ordering, an additional parameter is the wave vector of the helix or cycloid. The MFT is also applicable to AFs with other AF structures. The MFT predicts that Ï‡(T â‰¤ TN) of noncollinear 120Â° spin structures on triangular lattices is isotropic and independent of S and T and thus clarifies the origin of this universally observed behavior. The high-field magnetization and heat capacity for fields applied perpendicular to the ordering axis (collinear AFs) and ordering plane (planar noncollinear AFs) are also calculated and expressed for both types of AF structures as laws of corresponding states for a given S, and the reduced perpendicular field versus reduced temperature phase diagram is constructed.Â«Â less
Large field inflation models from higher-dimensional gauge theories
Furuuchi, Kazuyuki; Koyama, Yoji
2015-02-23
Motivated by the recent detection of B-mode polarization of CMB by BICEP2 which is possibly of primordial origin, we study large field inflation models which can be obtained from higher-dimensional gauge theories. The constraints from CMB observations on the gauge theory parameters are given, and their naturalness are discussed. Among the models analyzed, Danteâ€™s Inferno model turns out to be the most preferred model in this framework.
Planetary formation theory developed, tested: predicts timeline for life
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Planetary formation theory developed, tested: predicts timeline for life After the Big Bang: Theory suggests first planets formed after first generations of stars The researchers' calculations predict properties of first planet and timeline for life. May 3, 2012 image description The researchers state that the formation of Earth-like planets is not itself a sufficient prerequisite for life. Early galaxies contained strong sources of life-threatening radiation, such as supernovae and black holes.
New Theory Head to join PPPL | Princeton Plasma Physics Lab
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New Theory Head to join PPPL By John Greenwald August 27, 2012 Tweet Widget Google Plus One Share on Facebook Amitava Bhattacharjee (Photo by Kristi Donahue, University of New Hampshire Institute for the Study of Earth, Oceans and Space ) Amitava Bhattacharjee Physicist Amitava Bhattacharjee is returning to his academic roots. He arrives as the new head of the Theory Department at the Princeton Plasma Physics Laboratory (PPPL) on August 27, more than 30 years after completing his doctoral work
Multiscale Monte Carlo equilibration: Pure Yang-Mills theory
Endres, Michael G.; Brower, Richard C.; Orginos, Kostas; Detmold, William; Pochinsky, Andrew V.
2015-12-29
In this study, we present a multiscale thermalization algorithm for lattice gauge theory, which enables efficient parallel generation of uncorrelated gauge field configurations. The algorithm combines standard Monte Carlo techniques with ideas drawn from real space renormalization group and multigrid methods. We demonstrate the viability of the algorithm for pure Yang-Mills gauge theory for both heat bath and hybrid Monte Carlo evolution, and show that it ameliorates the problem of topological freezing up to controllable lattice spacing artifacts.
Density Functional Theory with Dissipation: Transport through Single Molecules
Kieron Burke
2012-04-30
A huge amount of fundamental research was performed on this grant. Most of it focussed on fundamental issues of electronic structure calculations of transport through single molecules, using density functional theory. Achievements were: (1) First density functional theory with dissipation; (2) Pseudopotential plane wave calculations with master equation; (3) Weak bias limit; (4) Long-chain conductance; and (5) Self-interaction effects in tunneling.
Preheating in supersymmetric theories (Journal Article) | SciTech Connect
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Preheating in supersymmetric theories Citation Details In-Document Search Title: Preheating in supersymmetric theories No abstract prepared. Authors: Chacko, Z. ; Murayama, Hitoshi ; Perelstein, Maxim Publication Date: 2002-12-12 OSTI Identifier: 842545 Report Number(s): LBNL--51663 R&D Project: PTHOPS; TRN: US0503586 DOE Contract Number: AC03-76SF00098 Resource Type: Journal Article Resource Relation: Journal Name: Physical Review D; Journal Volume: 68; Other Information: Journal
Linear theory of microwave instability in electron storage rings (Journal
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Article) | SciTech Connect Linear theory of microwave instability in electron storage rings Citation Details In-Document Search Title: Linear theory of microwave instability in electron storage rings Authors: Cai, Yunhai Publication Date: 2011-06-14 OSTI Identifier: 1099585 Type: Published Article Journal Name: Physical Review Special Topics - Accelerators and Beams Additional Journal Information: Journal Volume: 14; Journal Issue: 6; Journal ID: ISSN 1098-4402 Publisher: American Physical
The Effective Field Theory of Multifield Inflation (Journal Article) |
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SciTech Connect The Effective Field Theory of Multifield Inflation Citation Details In-Document Search Title: The Effective Field Theory of Multifield Inflation Authors: Senatore, Leonardo ; /Princeton, Inst. Advanced Study /Stanford U., Phys. Dept. /KIPAC, Menlo Park ; Zaldarriaga, Matias ; /Princeton, Inst. Advanced Study Publication Date: 2013-06-18 OSTI Identifier: 1084310 Report Number(s): SLAC-PUB-15598 arXiv:1009.2093 DOE Contract Number: AC02-76SF00515 Resource Type: Journal Article
Communication: The simplified generalized entropy theory of glass-formation
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in polymer melts (Journal Article) | SciTech Connect Communication: The simplified generalized entropy theory of glass-formation in polymer melts Citation Details In-Document Search This content will become publicly available on August 4, 2016 Title: Communication: The simplified generalized entropy theory of glass-formation in polymer melts Authors: Freed, Karl F. [1] + Show Author Affiliations James Franck Institute and Department of Chemistry, University of Chicago, Chicago, Illinois
Effective matrix model for deconfinement in pure gauge theories (Journal
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Article) | DOE PAGES matrix model for deconfinement in pure gauge theories Â« Prev Next Â» Title: Effective matrix model for deconfinement in pure gauge theories Authors: Dumitru, Adrian ; Guo, Yun ; Hidaka, Yoshimasa ; Korthals Altes, Chris P. ; Pisarski, Robert D. Publication Date: 2012-11-08 OSTI Identifier: 1101301 Type: Publisher's Accepted Manuscript Journal Name: Physical Review D Additional Journal Information: Journal Volume: 86; Journal Issue: 10; Journal ID: ISSN 1550-7998
Effective theories and black hole production in warped compactifications
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(Journal Article) | SciTech Connect Effective theories and black hole production in warped compactifications Citation Details In-Document Search Title: Effective theories and black hole production in warped compactifications We investigate aspects of the four-dimensional (4D) effective description of brane world scenarios based on warped compactification on anti-de Sitter space. The low-energy dynamics is described by visible matter gravitationally coupled to a ''dark'' conformal field
Effective matrix model for deconfinement in pure gauge theories (Journal
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Article) | SciTech Connect Effective matrix model for deconfinement in pure gauge theories Citation Details In-Document Search Title: Effective matrix model for deconfinement in pure gauge theories Authors: Dumitru, Adrian ; Guo, Yun ; Hidaka, Yoshimasa ; Korthals Altes, Chris P. ; Pisarski, Robert D. Publication Date: 2012-11-08 OSTI Identifier: 1101301 Type: Publisher's Accepted Manuscript Journal Name: Physical Review D Additional Journal Information: Journal Volume: 86; Journal Issue:
The Microscopic Theory of Fission (Conference) | SciTech Connect
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Conference: The Microscopic Theory of Fission Citation Details In-Document Search Title: The Microscopic Theory of Fission Ã— You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in energy science and technology. A paper copy of this document is also available for sale to the public from
A microscopic theory of low energy fission: fragment properties
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(Conference) | SciTech Connect Conference: A microscopic theory of low energy fission: fragment properties Citation Details In-Document Search Title: A microscopic theory of low energy fission: fragment properties Authors: Younes, W ; Gogny, D ; Schunck, N Publication Date: 2013-01-11 OSTI Identifier: 1062214 Report Number(s): LLNL-PROC-609985 DOE Contract Number: W-7405-ENG-48 Resource Type: Conference Resource Relation: Conference: Presented at: Fifth International Conference on Fission
Analytical theory of coherent synchrotron radiation wakefield of short
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bunches shielded by conducting parallel plates (Journal Article) | SciTech Connect Analytical theory of coherent synchrotron radiation wakefield of short bunches shielded by conducting parallel plates Citation Details In-Document Search Title: Analytical theory of coherent synchrotron radiation wakefield of short bunches shielded by conducting parallel plates Authors: Stupakov, Gennady ; /SLAC ; Zhou, Demin ; /KEK, Tsukuba Publication Date: 2016-01-22 OSTI Identifier: 1236428 Report
A microscopic theory of low energy fission: fragment properties
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(Conference) | SciTech Connect Conference: A microscopic theory of low energy fission: fragment properties Citation Details In-Document Search Title: A microscopic theory of low energy fission: fragment properties Authors: Younes, W ; Gogny, D ; Schunck, N Publication Date: 2013-01-11 OSTI Identifier: 1062214 Report Number(s): LLNL-PROC-609985 DOE Contract Number: W-7405-ENG-48 Resource Type: Conference Resource Relation: Conference: Presented at: Fifth International Conference on Fission
Breaking Ground on Computational Research and Theory Facility
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Berkeley Lab Breaks Ground on New Computational Research Facility Breaking Ground on Computational Research and Theory Facility CRT to Foster Scientific Collaboration in Energy-Efficient Setting February 1, 2012 Jon Bashor, Jbashor@lbl.gov, +1 510-486-5849 Department of Energy Secretary Steven Chu, along with Lawrence Berkeley National Laboratory (Berkeley Lab) and University of California leaders, broke ground on the Lab's Computational Research and Theory (CRT) facility, Wednesday, Feb. 1. The
Continuously variable transmissions: theory and practice (Technical Report)
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| SciTech Connect Continuously variable transmissions: theory and practice Citation Details In-Document Search Title: Continuously variable transmissions: theory and practice Ã— You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in energy science and technology. A paper copy of this
Preface: Special Topic on Advances in Density Functional Theory
Yang, Weitao
2014-05-14
This Special Topic Issue on the Advances in Density Functional Theory, published as a celebration of the fifty years of density functional theory, contains a retrospective article, a perspective article, and a collection of original research articles that showcase recent theoretical advances in the field. It provides a timely discussion reflecting a cross section of our understanding, and the theoretical and computational developments, which have significant implications in broad areas of sciences and engineering.
Chiral Effective Field Theory in the $\\Delta$-resonance region
Vladimir Pascalutsa
2006-09-18
I discuss the problem of constructing an effective low-energy theory in the vicinity of a resonance or a bound state. The focus is on the example of the $\\Delta(1232)$, the lightest resonance in the nucleon sector. Recent developments of the chiral effective-field theory in the $\\Delta$-resonance region are briefly reviewed. I conclude with a comment on the merits of the manifestly covariant formulation of chiral EFT in the baryon sector.
Levenberg--Marquardt algorithm: implementation and theory (Conference) |
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SciTech Connect Conference: Levenberg--Marquardt algorithm: implementation and theory Citation Details In-Document Search Title: Levenberg--Marquardt algorithm: implementation and theory Ã— You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in energy science and technology. A paper
Maxwell-Garnett effective medium theory: Quantum nonlocal effects
Moradi, Afshin
2015-04-15
We develop the Maxwell-Garnett theory for the effective medium approximation of composite materials with metallic nanoparticles by taking into account the quantum spatial dispersion effects in dielectric response of nanoparticles. We derive a quantum nonlocal generalization of the standard Maxwell-Garnett formula, by means the linearized quantum hydrodynamic theory in conjunction with the Poisson equation as well as the appropriate additional quantum boundary conditions.
The Microscopic Theory of Fission (Conference) | SciTech Connect
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Conference: The Microscopic Theory of Fission Citation Details In-Document Search Title: The Microscopic Theory of Fission Fission-fragment properties have been calculated for thermal neutron-induced fission on a {sup 239}Pu target, using constrained Hartree-Fock-Bogoliubov calculations with a finite-range effective interaction. A quantitative criterion based on the interaction energy between the nascent fragments is introduced to define the scission configurations. The validity of this
Theory in evaluation of actinide fission and capture cross sections.
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(Conference) | SciTech Connect Theory in evaluation of actinide fission and capture cross sections. Citation Details In-Document Search Title: Theory in evaluation of actinide fission and capture cross sections. Ã— You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in energy science
Theory of factors limiting high gradient operation of warm accelerating
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structures (Technical Report) | SciTech Connect Theory of factors limiting high gradient operation of warm accelerating structures Citation Details In-Document Search Title: Theory of factors limiting high gradient operation of warm accelerating structures This final report summarizes the research performed during the time period from 8/1/2010 to 7/31/2013. It consists of two parts describing our studies in two directions: (a) analysis of factors limiting operation of dielectric-loaded
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 Authors: Younes, W ; Gogny, D Publication Date: 2008-01-03 OSTI Identifier: 924187 Report Number(s): LLNL-PROC-400347 DOE Contract Number: W-7405-ENG-48 Resource Type: Conference Resource Relation: Conference: Presented at: Compound Nuclear Reactions and Related Topics, Fish Camp, CA, United States, Oct 22 - Oct 26, 2007 Research Org: Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Catalysis by Design: Bridging the Gap between Theory and Experiments |
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Department of Energy between Theory and Experiments Catalysis by Design: Bridging the Gap between Theory and Experiments Poster presentation at the 2007 Diesel Engine-Efficiency & Emissions Research Conference (DEER 2007). 13-16 August, 2007, Detroit, Michigan. Sponsored by the U.S. Department of Energy's (DOE) Office of FreedomCAR and Vehicle Technologies (OFCVT). PDF icon deer07_narula.pdf More Documents & Publications Catalysts via First Principles Catalysts via First Princip
Hyperon axial charges in two-flavor chiral perturbation theory
Jiang Fujiun; Tiburzi, Brian C.
2009-10-01
We use two-flavor heavy baryon chiral perturbation theory to investigate the isovector axial charges of the spin one-half hyperons. Expressions for these hyperon axial charges are derived at next-to-leading order in the chiral expansion. We utilize phenomenological and lattice QCD inputs to assess the convergence of the two-flavor theory, which appears to be best for cascades.
Tao, L.; Schell, D.; Davis, R.; Tan, E.; Elander, R.; Bratis, A.
2014-04-01
For the DOE Bioenergy Technologies Office, the annual State of Technology (SOT) assessment is an essential activity for quantifying the benefits of biochemical platform research. This assessment has historically allowed the impact of research progress achieved through targeted Bioenergy Technologies Office funding to be quantified in terms of economic improvements within the context of a fully integrated cellulosic ethanol production process. As such, progress toward the ultimate 2012 goal of demonstrating cost-competitive cellulosic ethanol technology can be tracked. With an assumed feedstock cost for corn stover of $58.50/ton this target has historically been set at $1.41/gal ethanol for conversion costs only (exclusive of feedstock) and $2.15/gal total production cost (inclusive of feedstock) or minimum ethanol selling price (MESP). This year, fully integrated cellulosic ethanol production data generated by National Renewable Energy Laboratory (NREL) researchers in their Integrated Biorefinery Research Facility (IBRF) successfully demonstrated performance commensurate with both the FY 2012 SOT MESP target of $2.15/gal (2007$, $58.50/ton feedstock cost) and the conversion target of $1.41/gal through core research and process improvements in pretreatment, enzymatic hydrolysis, and fermentation.
Quasi-particle energy spectra in local reduced density matrix functional theory
Lathiotakis, Nektarios N.; Helbig, Nicole; Rubio, Angel
2014-10-28
Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C{sub 20} isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.
Solving the Self-Interaction Problem in Kohn-Sham Density Functional Theory. Application to Atoms
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Daene, M.; Gonis, A.; Nicholson, D. M.; Stocks, G. M.
2014-10-14
Previously, we proposed a computational methodology that addresses the elimination of the self-interaction error from the Kohnâ€“Sham formulation of the density functional theory. We demonstrated how the exchange potential can be obtained, and presented results of calculations for atomic systems up to Kr carried out within a Cartesian coordinate system. In our paper, we provide complete details of this self-interaction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We also prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. WemoreÂ Â» present the results of calculations of ground-state energies of atomic systems throughout the periodic table carried out within the exchange-only mode.Â«Â less
Fractional charge and spin errors in self-consistent Green’s function theory
Phillips, Jordan J. Kananenka, Alexei A.; Zgid, Dominika
2015-05-21
We examine fractional charge and spin errors in self-consistent Green’s function theory within a second-order approximation (GF2). For GF2, it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson equation removes the divergences pathological to second-order Møller-Plesset (MP2) theory for strong correlations. In the language often used in density functional theory contexts, this means GF2 has a greatly reduced fractional spin error relative to MP2. The natural question then is what effect, if any, does the Dyson summation have on the fractional charge error in GF2? To this end, we generalize our previous implementation of GF2 to open-shell systems and analyze its fractional spin and charge errors. We find that like MP2, GF2 possesses only a very small fractional charge error, and consequently minimal many electron self-interaction error. This shows that GF2 improves on the critical failings of MP2, but without altering the positive features that make it desirable. Furthermore, we find that GF2 has both less fractional charge and fractional spin errors than typical hybrid density functionals as well as random phase approximation with exchange.
Theory, modeling and instrumentation for materials by design: Proceedings of workshop
Allen, R.E.; Cocke, D.L.; Eberhardt, J.J.; Wilson, A.
1984-01-01
The following topics are contained in this volume: how can materials theory benefit from supercomputers and vice-versa; the materials of xerography; relationship between ab initio and semiempirical theories of electronic structure and renormalization group and the statistical mechanics of polymer systems; ab initio calculations of materials properties; metals in intimate contact; lateral interaction in adsorption: revelations from phase transitions; quantum model of thermal desorption and laser stimulated desorption; extended fine structure in appearance potential spectroscopy as a probe of solid surfaces; structural aspects of band offsets at heterojunction interfaces; multiconfigurational Green's function approach to quantum chemistry; wavefunctions and charge densities for defects in solids: a success for semiempirical theory; empirical methods for predicting the phase diagrams of intermetallic alloys; theoretical considerations regarding impurities in silicon and the chemisorption of simple molecules on Ni; improved Kohn-Sham exchange potential; structural stability calculations for films and crystals; semiempirical molecular orbital modeling of catalytic reactions including promoter effects; theoretical studies of chemical reactions: hydrolysis of formaldehyde; electronic structure calculations for low coverage adlayers; present status of the many-body problem; atomic scattering as a probe of physical adsorption; and, discussion of theoretical techniques in quantum chemistry and solid state physics.
Theory and Modeling of Weakly Bound/Physisorbed Materials for Hydrogen
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Storage | Department of Energy Theory and Modeling of Weakly Bound/Physisorbed Materials for Hydrogen Storage Theory and Modeling of Weakly Bound/Physisorbed Materials for Hydrogen Storage Presentation on the Theory and Modeling of Weakly Bound/Physisorbed Materials for Hydrogen Storage given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006. PDF icon storage_theory_session_williamson.pdf More Documents & Publications Summary Report from Theory Focus Session
Shear viscosity of the quark-gluon plasma in a kinetic theory approach
Puglisi, A.; Plumari, S.; Scardina, F.; Greco, V.
2014-05-09
One of the main results of heavy ions collision (HIC) at relativistic energy experiments is the very small shear viscosity to entropy density ratio of the Quark-Gluon Plasma, close to the conjectured lower bound ?/s=1/4? for systems in the infinite coupling limit. Transport coefficients like shear viscosity are responsible of non-equilibrium properties of a system: Green-Kubo relations give us an exact expression to compute these coefficients. We compute shear viscosity numerically using Green-Kubo relation in the framework of Kinetic Theory solving the relativistic transport Boltzmann equation in a finite box with periodic boundary conditions. We investigate a system of particles interacting via anisotropic and energy dependent cross-section in the range of temperature of interest for HIC. Green-Kubo results are in agreement with Chapman-Enskog approximation while Relaxation Time approximation can underestimates the viscosity of a factor 2. The correct analytic formula for shear viscosity can be used to develop a transport theory with a fixed ?/s and have a comparison with physical observables like elliptic flow.
Random matrix theory for mixed regular-chaotic dynamics in the super-extensive regime
El-Hady, A. Abd; Abul-Magd, A. Y.
2011-10-27
We apply Tsallis's q-indexed nonextensive entropy to formulate a random matrix theory (RMT), which may be suitable for systems with mixed regular-chaotic dynamics. We consider the super-extensive regime of q<1. We obtain analytical expressions for the level-spacing distributions, which are strictly valid for 2 X2 random-matrix ensembles, as usually done in the standard RMT. We compare the results with spacing distributions, numerically calculated for random matrix ensembles describing a harmonic oscillator perturbed by Gaussian orthogonal and unitary ensembles.
General framework for the assessment of dynamic resilience. Part I. Theory
Morari, M.
1982-02-01
With increased process integration it has become very important to evaluate and compare the dynamic operability characteristics (dynamic resilience) of alternate designs. Based on recent results in multivariable frequency response theory a new framework is developed for this purpose. It is shown that dynamic resilience is determined by characteristics inherent in the system and that it is independent of the imposed controller structure and type. This gives the new method considerable intuitive appeal and allows it to avoid the lengthy optimization procedures which are typical for the previously published techniques.
Topological fermionic string representation for Chern-Simons non-Abelian gauge theories
Botelho, L.C.L. )
1990-05-15
We show that loop wave equations in non-Abelian Chern-Simons gauge theory are exactly solved by a conformally invariant topological fermionic string theory.
Recent advances in nuclear fission theory: pre- and post-scission...
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Conference: Recent advances in nuclear fission theory: pre- and post-scission physics Citation Details In-Document Search Title: Recent advances in nuclear fission theory: pre- and ...
Recent advances in nuclear fission theory: pre- and post-scission...
Office of Scientific and Technical Information (OSTI)
Recent advances in nuclear fission theory: pre- and post-scission physics Citation Details In-Document Search Title: Recent advances in nuclear fission theory: pre- and ...
Theory, modeling and simulation of superconducting qubits
Berman, Gennady P [Los Alamos National Laboratory; Kamenev, Dmitry I [Los Alamos National Laboratory; Chumak, Alexander [INSTIT OF PHYSICS, KIEV; Kinion, Carin [LLNL; Tsifrinovich, Vladimir [POLYTECHNIC INSTIT OF NYU
2011-01-13
We analyze the dynamics of a qubit-resonator system coupled with a thermal bath and external electromagnetic fields. Using the evolution equations for the set of Heisenberg operators that describe the whole system, we derive an expression for the resonator field, that includes the resonator-drive, the resonator-bath, and resonator-qubit interactions. The renormalization of the resonator frequency, caused by the qubit-resonator interaction, is accounted for. Using the solutions for the resonator field, we derive the equation that describes the qubit dynamics. The dependence of the qubit evolution during the measurement time on the fidelity of a single-shot measurement is studied. The relation between the fidelity and measurement time is shown explicitly. We proposed a novel adiabatic method for the phase qubit measurement. The method utilizes a low-frequency, quasi-classical resonator inductively coupled to the qubit. The resonator modulates the qubit energy, and the back reaction of the qubit causes a shift in the phase of the resonator. The resonator phase shift can be used to determine the qubit state. We have simulated this measurement taking into the account the energy levels outside the phase qubit manifold. We have shown that, for qubit frequencies in the range of 8-12GHZ, a resonator frequency of 500 MHz and a measurement time of 100 ns, the phase difference between the two qubit states is greater than 0.2 rad. This phase difference exceeds the measurement uncertainty, and can be detected using a classical phase-meter. A fidelity of 0.9999 can be achieved for a relaxation time of 0.5 ms. We also model and simulate a microstrip-SQUID amplifier of frequency about 500 MHz, which could be used to amplify the resonator oscillations in the phase qubit adiabatic measurement. The voltage gain and the amplifier noise temperature are calculated. We simulate the preparation of a generalized Bell state and compute the relaxation times required for achieving high fidelities. We consider two capacitively coupled phase qubits similar to that used in the experimental work of R. Bialczak et al. (Nature Physics, 6, 409, 2010). The Bell state was created using a NOT gate and a universal entangling gate. We solved the equation of motion for the density matrix with the Bloch relaxation times, T{sub 1} and T{sub 2}. For every qubit we took into consideration all the states in the shallow well including the states outside the qubit manifold. Also we took into consideration unwanted interaction between the qubits during the application of the NOT gate. The NOT gate was implemented using a Gaussian pulse assuming the frequency difference between the two qubits is 200 MHz. An entangling gate was implemented reducing this frequency difference to zero. We have found the optimal parameters for the Gaussian pulse and the optimal duration for the entangling gate. We have shown that the maximum fidelity of 0.99 can be achieved for the minimum relaxation time, T{sub 1} = 1.2 {micro}s, if T{sub 2} = 2T{sub 1}. By slightly increasing the required value of T{sub 1}, one can sharply reduce the required value for T{sub 2}.
The F-theory geometry with most flux vacua
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Taylor, Washington; Wang, Yi -Nan
2015-12-28
Applying the Ashok-Denef-Douglas estimation method to elliptic Calabi-Yau fourfolds suggests that a single elliptic fourfold Mmax gives rise to O(10272,000) F-theory flux vacua, and that the sum total of the numbers of flux vacua from all other F-theory geometries is suppressed by a relative factor of O(10â€“3000). The fourfold Mmax arises from a generic elliptic fibration over a specific toric threefold base Bmax, and gives a geometrically non-Higgsable gauge group of E89 Ã— F48 Ã— (G 2 Ã— SU(2))16, of which we expect some factors to be broken by G-flux to smaller groups. It is not possible to tune anmoreÂ Â» SU(5) GUT group on any further divisors in Mmax, or even an SU(2) or SU(3), so the standard model gauge group appears to arise in this context only from a broken E8 factor. Furthermore, the results of this paper can either be interpreted as providing a framework for predicting how the standard model arises most naturally in F-theory and the types of dark matter to be found in a typical F-theory compactification, or as a challenge to string theorists to explain why other choices of vacua are not exponentially unlikely compared to F-theory compactifications on Mmax.Â«Â less
Managing corporate capabilities:theory and industry approaches.
Slavin, Adam M.
2007-02-01
This study characterizes theoretical and industry approaches to organizational capabilities management and ascertains whether there is a distinct ''best practice'' in this regard. We consider both physical capabilities, such as technical disciplines and infrastructure, and non-physical capabilities such as corporate culture and organizational procedures. We examine Resource-Based Theory (RBT), which is the predominant organizational management theory focused on capabilities. RBT seeks to explain the effect of capabilities on competitiveness, and thus provide a basis for investment/divestment decisions. We then analyze industry approaches described to us in interviews with representatives from Goodyear, 3M, Intel, Ford, NASA, Lockheed Martin, and Boeing. We found diversity amongst the industry capability management approaches. Although all organizations manage capabilities and consider them to some degree in their strategies, no two approaches that we observed were identical. Furthermore, we observed that theory is not a strong driver in this regard. No organization used the term ''Resource-Based Theory'', nor did any organization mention any other guiding theory or practice from the organizational management literature when explaining their capabilities management approaches. As such, we concluded that there is no single best practice for capabilities management. Nevertheless, we believe that RBT and the diverse industry experiences described herein can provide useful insights to support development of capabilities management approaches.
Interpolating the Coulomb phase of little string theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Lin, Ying -Hsuan; Shao, Shu -Heng; Wang, Yifan; Yin, Xi
2015-12-03
We study up to 8-derivative terms in the Coulomb branch effective action of (1,1) little string theory, by collecting results of 4-gluon scattering amplitudes from both perturbative 6D super-Yang-Mills theory up to 4-loop order, and tree-level double scaled little string theory (DSLST). In previous work we have matched the 6-derivative term from the 6D gauge theory to DSLST, indicating that this term is protected on the entire Coulomb branch. The 8-derivative term, on the other hand, is unprotected. In this paper we compute the 8-derivative term by interpolating from the two limits, near the origin and near the infinity onmoreÂ Â» the Coulomb branch, numerically from SU(k) SYM and DSLST respectively, for k=2,3,4,5. We discuss the implication of this result on the UV completion of 6D SYM as well as the strong coupling completion of DSLST. As a result, we also comment on analogous interpolating functions in the Coulomb phase of circle-compactified (2,0) little string theory.Â«Â less
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LSU Researcher discovers a key step in photosynthesis at CAMD, earns cover on Journal of Biological Chemistry Photosynthesis is the process that plants use to convert light into chemical energy for plant growth. This process produces all of the oxygen present on earth and virtually all of the carbohydrate which lies at the base of all food chains. Photosystem II is a protein complex that captures light and begins the first step in this biological chemistry: breaking apart water molecules. At the
Biochemical & Thermochemical High Throughput Characterization...
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20 40 60 80 100 120 140 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 Frequency Corn Stover Corn Cob Miscanthus Wheat...
Biochemically enhanced hybrid anaerobic reactor
Stover, E.L.
1993-07-20
A process is described for treatment of highly contaminated industrial waste waters, comprising: introducing influent wastewater into a lower suspended growth zone of a digestion vessel wherein anaerobic digestion commences; receiving up-flow of digestion product through a middle fixed film zone of the digestion vessel to effect solids/liquids/gas separation; drawing off waste solids from the floor of the digester vessel at a predetermined rate of removal; receiving liquids/gas up-flow through an upper quiescent zone of the digestion vessel; drawing off treated effluent from said quiescent zone; selecting a portion of treated effluent for conduction via recycle line back to said point of introduction for mixture with said influent wastewater; and injecting selected ones of plural process enhancement chemicals in predetermined amounts into said recycle line, which plurality includes preselected amounts of Mg(OH)[sub 2] and iron chloride to effect cleaning of the biogas.
Gazit, D; Quaglioni, S; Navratil, P
2008-12-18
The chiral low-energy constants cD and cE are constrained by means of accurate ab initio calculations of the A = 3 binding energies and, for the first time, of the triton {beta} decay. We demonstrate that these low-energy observables allow a robust determination of the two undetermined constants. The consistency of the interactions and currents in chiral effective field theory is key to this remarkable result. The two- plus three-nucleon interactions from chiral effective field theory defined by properties of the A = 2 system and the present determination of c{sub D} and c{sub E} are successful in predicting properties of the A = 3, and 4 systems.
Development of a coiled tubing cable installation system
Newman, K.R.; Haver, N.A.; Stone, L.R.
1995-12-31
A system has been developed which installs and de-installs an electric wireline cable in coiled tubing (CT) while the CT is still on the reel. This cable installation system reduces the cost of a cable installation significantly compared with previous installation methods. This paper discusses the need for such a system, the theory used to develop this system, the various concepts considered, the system that was developed and test installation cases.
Nuclear axial currents in chiral effective field theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Baroni, Alessandro; Girlanda, Luca; Pastore, Saori; Schiavilla, Rocco; Viviani, Michele
2016-01-11
Two-nucleon axial charge and current operators are derived in chiral effective field theory up to one loop. The derivation is based on time-ordered perturbation theory and accounts for cancellations between the contributions of irreducible diagrams and the contributions owing to nonstatic corrections from energy denominators of reducible diagrams. Ultraviolet divergencies associated with the loop corrections are isolated in dimensional regularization. The resulting axial current is finite and conserved in the chiral limit, while the axial charge requires renormalization. As a result, a complete set of contact terms for the axial charge up to the relevant order in the power countingmoreÂ Â» is constructed.Â«Â less
Dark matter signals at neutrino telescopes in effective theories
Catena, Riccardo
2015-04-29
We constrain the effective theory of one-body dark matter-nucleon interactions using neutrino telescope observations. We derive exclusion limits on the 28 coupling constants of the theory, exploring interaction operators previously considered in dark matter direct detection only, and using new nuclear response functions recently derived through nuclear structure calculations. We determine for what interactions neutrino telescopes are superior to current direct detection experiments, and show that Hydrogen is not the most important element in the exclusion limit calculation for the majority of the spin-dependent operators.
A theory of heating of quiet solar corona
Wu, C. S.; Yoon, P. H.; Wang, C. B.
2015-03-15
A theory is proposed to discuss the creation of hot solar corona. We pay special attention to the transition region and the low corona, and consider that the sun is quiet. The proposed scenario suggests that the protons are heated by intrinsic Alfvénic turbulence, while the ambient electrons are heated by the hot protons via collisions. The theory contains two prime components: the generation of the Alfvénic fluctuations by the heavy minor ions in the transition region and second, the explanation of the temperature profile in the low solar atmosphere. The proposed heating process operates continuously in time and globally in space.
Los Alamos scientists propose new theory for development of turbulent
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magnetic reconnection Turbulent magnetic reconnection Los Alamos scientists propose new theory for development of turbulent magnetic reconnection This new theory was developed to better explain recent large-scale three-dimensional kinetic simulations that describe the physics of this process. April 15, 2011 New LANL 3-D model shows the formation of "flux ropes" in a thin boundary layer of a magnetic field New LANL 3-D model shows the formation of "flux ropes" in a thin
JUSTIPEN: Japan US Theory Institute for Physics with Exotic Nuclei
Papenbrock, Thomas
2014-05-16
The grant “JUSTIPEN: Japan US Theory Institute for Physics with Exotic Nuclei ” (DOE DE?FG02?06ER41407) ran from 02/01/2006 thru 12/31/2013. JUSTIPEN is a venue for international collaboration between U.S.?based and Japanese scientists who share an interest in theory of rare isotopes. Since its inception JUSTIPEN has supported many visitors, fostered collaborations between physicists in the U.S. and Japan, and enabled them to deepen our understanding of exotic nuclei and their role in cosmos.
CASL-8-2015-0078-000 MPACT Theory Manual
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78-000 MPACT Theory Manual Version 2.0.0 Dr. Benjamin Collins Prof. Thomas J. Downar Dr. Jess Gehin Dr. Andrew Godfrey Aaron Graham Daniel Jabaay Blake Kelley Dr. Kevin Clarno Dr. Kang Seog Kim Dr. Brendan Kochunas Prof. Edward Larsen Dr. Yuxuan Liu Dr. Zhouyu Liu Prof. William R. Martin Dr. Scott Palmtag Michael Rose Thomas Saller Dr. Shane Stimpson Dr. Travis Trahan Jipu Wang Dr. Will Wieselquist Mitchell T.H. Young Ang Zhu CASL-U-2015-0078-000 Theory Manual Version 2.0.0 March 11, 2015
Low-temperature random matrix theory at the soft edge
Edelman, Alan; Persson, Per-Olof; Sutton, Brian D.
2014-06-15
“Low temperature” random matrix theory is the study of random eigenvalues as energy is removed. In standard notation, ? is identified with inverse temperature, and low temperatures are achieved through the limit ? ? ?. In this paper, we derive statistics for low-temperature random matrices at the “soft edge,” which describes the extreme eigenvalues for many random matrix distributions. Specifically, new asymptotics are found for the expected value and standard deviation of the general-? Tracy-Widom distribution. The new techniques utilize beta ensembles, stochastic differential operators, and Riccati diffusions. The asymptotics fit known high-temperature statistics curiously well and contribute to the larger program of general-? random matrix theory.
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System Diagram System Diagram Diagram of I/O architecture on Hopper Diagram of external I/O services on the Hopper system Last edited: 2016-02-01 08:07:48
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System Diagram System Diagram Diagram of IO architecture on Hopper Diagram of external IO services on the Hopper system Last edited: 2011-04-14 15:11:1...
On the applicability of the standard kinetic theory to the study of nanoplasmas
D'Angola, A.; Boella, E.
2014-08-15
Kinetic theory applies to systems with a large number of particles, while nanoplasma generated by the interaction of ultraâ€“short laser pulses with atomic clusters are systems composed by a relatively small number (10{sup 2} Ã· 10{sup 4}) of electrons and ions. In the paper, the applicability of the kinetic theory for studying nanoplasmas is discussed. In particular, two typical phenomena are investigated: the collisionless expansion of electrons in a spherical nanoplasma with immobile ions and the formation of shock shells during Coulomb explosions. The analysis, which is carried out comparing ensemble averages obtained by solving the exact equations of motion with reference solutions of the Vlasov-Poisson model, shows that for the dynamics of the electrons the error of the usually employed models is of the order of few percents (but the standard deviation in a single experiment can be of the order of 10%). Instead, special care must be taken in the study of shock formation, as the discrete structure of the electric charge can destroy or strongly modify the phenomenon.
The problem of the universal density functional and the density matrix functional theory
Bobrov, V. B. Trigger, S. A.
2013-04-15
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.
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File Systems File Systems For a general description of the different file systems available on PDSF please see Eliza File Systems and Other File Systems. Below is a summary of how ATLAS uses the various systems: /common In the past ATLAS used /common primarily for their software installations but with cvmfs (see below) this is no longer necessary. ATLAS users also have made personal directories under /common/atlas. However, this is not the intended use of /common, as described on Other File
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undergraduate summer institute http:isti.lanl.gov (Educational Prog) 2016 Computer System, Cluster, and Networking Summer Institute Purpose The Computer System,...
Novel Hydrogen Production Systems Operative at Thermodynamic Extremes
Gunsalus, Robert
2012-11-30
We have employed a suite of molecular, bioinformatics, and biochemical tools to interrogate the thermodynamically limiting steps of H{sub 2} production from fatty acids in syntrophic communities. We also developed a new microbial model system that generates high H{sub 2} concentrations (over 17% of the gas phase) with high H{sub 2} yields of over 3 moles H{sub 2} per mole glucose. Lastly, a systems-based study of biohydrogen production in model anaerobic consortia was performed to begin identifying key regulated steps as a precursor to modeling co-metabolism. The results of these studies significantly expand our ability to predict and model systems for H{sub 2} production in novel anaerobes that are currently very poorly documented or understood.
Magnetohydrodynamic pump with a system for promoting flow of fluid in one direction
Lemoff, Asuncion V. (Union City, CA); Lee, Abraham P. (Irvine, CA)
2010-07-13
A magnetohydrodynamic pump for pumping a fluid. The pump includes a microfluidic channel for channeling the fluid, a MHD electrode/magnet system operatively connected to the microfluidic channel, and a system for promoting flow of the fluid in one direction in the microfluidic channel. The pump has uses in the medical and biotechnology industries for blood-cell-separation equipment, biochemical assays, chemical synthesis, genetic analysis, drug screening, an array of antigen-antibody reactions, combinatorial chemistry, drug testing, medical and biological diagnostics, and combinatorial chemistry. The pump also has uses in electrochromatography, surface micromachining, laser ablation, inkjet printers, and mechanical micromilling.
Kuhn, William L.; Rector, David R.; Rassat, Scot D.; Enderlin, Carl W.; Minette, Michael J.; Bamberger, Judith A.; Josephson, Gary B.; Wells, Beric E.; Berglin, Eric J.
2013-09-27
This document is a previously unpublished work based on a draft report prepared by Pacific Northwest National Laboratory (PNNL) for the Hanford Waste Treatment and Immobilization Plant (WTP) in 2012. Work on the report stopped when WTP’s approach to testing changed. PNNL is issuing a modified version of the document a year later to preserve and disseminate the valuable technical work that was completed. This document establishes technical bases for evaluating the mixing performance of Waste Treatment Plant (WTP) pretreatment process tanks based on data from less-than-full-scale testing, relative to specified mixing requirements. The technical bases include the fluid mechanics affecting mixing for specified vessel configurations, operating parameters, and simulant properties. They address scaling vessel physical performance, simulant physical performance, and “scaling down” the operating conditions at full scale to define test conditions at reduced scale and “scaling up” the test results at reduced scale to predict the performance at full scale. Essentially, this document addresses the following questions: • Why and how can the mixing behaviors in a smaller vessel represent those in a larger vessel? • What information is needed to address the first question? • How should the information be used to predict mixing performance in WTP? The design of Large Scale Integrated Testing (LSIT) is being addressed in other, complementary documents.
An effective theory for the four-body system (Journal Article...
Office of Scientific and Technical Information (OSTI)
We compute the binding energies of the 4He tetramer and of alpha-particle. The ... Subject: 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; ALPHA PARTICLES; BINDING ENERGY; ...
Density Functional Theory in Surface Chemistry and Catalysis
Norskov, Jens
2011-05-19
Recent advances in the understanding of reactivity trends for chemistry at transition metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. Current status of the field is discussed with an emphasis on the role of coupling between theory and experiment and future challenges.
Bimetric gravity doubly coupled to matter: theory and cosmological implications
Akrami, Yashar; Koivisto, Tomi S.; Mota, David F.; Sandstad, Marit E-mail: t.s.koivisto@astro.uio.no E-mail: marit.sandstad@astro.uio.no
2013-10-01
A ghost-free theory of gravity with two dynamical metrics both coupled to matter is shown to be consistent and viable. Its cosmological implications are studied, and the models, in particular in the context of partially massless gravity, are found to explain the cosmic acceleration without resorting to dark energy.
Category of trees in representation theory of quantum algebras
Moskaliuk, N. M.; Moskaliuk, S. S.
2013-10-15
New applications of categorical methods are connected with new additional structures on categories. One of such structures in representation theory of quantum algebras, the category of Kuznetsov-Smorodinsky-Vilenkin-Smirnov (KSVS) trees, is constructed, whose objects are finite rooted KSVS trees and morphisms generated by the transition from a KSVS tree to another one.
Symplectic quantum mechanics and Chern-Simons gauge theory. I
Jeffrey, Lisa C.
2013-05-15
In this article we describe the relation between the Chern-Simons gauge theory partition function and the partition function defined using the symplectic action functional as the Lagrangian. We show that the partition functions obtained using these two Lagrangians agree, and we identify the semiclassical formula for the partition function defined using the symplectic action functional.
TESTING ALTERNATIVE THEORIES OF GRAVITY USING THE SUN
Casanellas, Jordi; Pani, Paolo; Lopes, Ilidio; Cardoso, Vitor E-mail: paolo.pani@ist.utl.pt E-mail: vitor.cardoso@ist.utl.pt
2012-01-20
We propose a new approach to test possible corrections to Newtonian gravity using solar physics. The high accuracy of current solar models and new precise observations allow us to constrain corrections to standard gravity at unprecedented levels. Our case study is Eddington-inspired gravity, an attractive modified theory of gravity which results in non-singular cosmology and collapse. The theory is equivalent to standard gravity in vacuum, but it sensibly differs from it within matter. For instance, it affects the evolution and the equilibrium structure of the Sun, giving different core temperature profiles, and deviations in the observed acoustic modes and in solar neutrino fluxes. Comparing the predictions from a modified solar model with observations, we constrain the coupling parameter of the theory, |{kappa}{sub g}| {approx}< 3 Multiplication-Sign 10{sup 5} m{sup 5} s{sup -2} kg{sup -1}. Our results show that the Sun can be used to efficiently constrain alternative theories of gravity.
On the dispersion theory of {pi}{pi} scattering
Leutwyler, H.
2007-02-27
Recent developments in low energy pion physics are reviewed, emphasizing the strength of dispersion theory in this context. As an illustration of the method, I discuss some consequences of the forward dispersion relation obeyed by the isoscalar component of the scattering amplitude.
CERN Winter School on Supergravity, Strings, and Gauge Theory 2010
None
2011-10-06
The CERN Winter School on Supergravity, Strings, and Gauge Theory is the analytic continuation of the yearly training school of the former EC-RTN string network "Constituents, Fundamental Forces and Symmetries of the Universe". The 2010 edition of the school is supported and organized by the CERN Theory Divison, and will take place from Monday January 25 to Friday January 29, at CERN. As its predecessors, this school is meant primarily for training of doctoral students and young postdoctoral researchers in recent developments in theoretical high-energy physics and string theory. The programme of the school will consist of five series of pedagogical lectures, complemented by tutorial discussion sessions in the afternoons. Previous schools in this series were organized in 2005 at SISSA in Trieste, and in 2006, 2007, 2008, and 2009 at CERN, Geneva. Other similar schools have been organized in the past by the former related RTN network "The Quantum Structure of Spacetime and the Geometric Nature of Fundamental Interactions". This edition of the school is not funded by the European Union. The school is funded by the CERN Theory Division, and the Arnold Sommerfeld Center at Ludwig-Maximilians University of Munich. Scientific committee: M. Gaberdiel, D. Luest, A. Sevrin, J. Simon, K. Stelle, S. Theisen, A. Uranga, A. Van Proeyen, E. Verlinde Local organizers: A. Uranga, J. Walcher
Magnetic and antimagnetic rotation in covariant density functional theory
Zhao, P. W.; Liang, H. Z.; Peng, J.; Ring, P.; Zhang, S. Q.; Meng, J.
2012-10-20
Progress on microscopic and self-consistent description of the magnetic rotation and antimagnetic rotation phenomena in tilted axis cranking relativistic mean-field theory based on a point-coupling interaction are briefly reviewed. In particular, the microscopic pictures of the shears mechanism in {sup 60}Ni and the two shears-like mechanism in {sup 105}Cd are discussed.
Representing the thermal state in time-dependent density functional theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Modine, N. A.; Hatcher, R. M.
2015-05-28
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state bymoreÂ Â»a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic expectations can be evaluated by averaging over certain many-body pure states, which we will call thermal states, and then constructing TDDFT states that approximate these thermal states. In Section III, we will present some numerical tests of the resulting theory, and in Section IV, we will summarize our main results and discuss some possible future directions for this work.Â«Â less
Representing the thermal state in time-dependent density functional theory
Modine, N. A.; Hatcher, R. M.
2015-05-28
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic expectations can be evaluated by averaging over certain many-body pure states, which we will call thermal states, and then constructing TDDFT states that approximate these thermal states. In Section III, we will present some numerical tests of the resulting theory, and in Section IV, we will summarize our main results and discuss some possible future directions for this work.
Motion of small bodies in classical field theory
Gralla, Samuel E. [Enrico Fermi Institute and Department of Physics University of Chicago 5640 S. Ellis Avenue, Chicago, Illinois 60637 (United States)
2010-04-15
I show how prior work with R. Wald on geodesic motion in general relativity can be generalized to classical field theories of a metric and other tensor fields on four-dimensional spacetime that (1) are second-order and (2) follow from a diffeomorphism-covariant Lagrangian. The approach is to consider a one-parameter-family of solutions to the field equations satisfying certain assumptions designed to reflect the existence of a body whose size, mass, and various charges are simultaneously scaled to zero. (That such solutions exist places a further restriction on the class of theories to which our results apply.) Assumptions are made only on the spacetime region outside of the body, so that the results apply independent of the body's composition (and, e.g., black holes are allowed). The worldline 'left behind' by the shrinking, disappearing body is interpreted as its lowest-order motion. An equation for this worldline follows from the 'Bianchi identity' for the theory, without use of any properties of the field equations beyond their being second-order. The form of the force law for a theory therefore depends only on the ranks of its various tensor fields; the detailed properties of the field equations are relevant only for determining the charges for a particular body (which are the ''monopoles'' of its exterior fields in a suitable limiting sense). I explicitly derive the force law (and mass-evolution law) in the case of scalar and vector fields, and give the recipe in the higher-rank case. Note that the vector force law is quite complicated, simplifying to the Lorentz force law only in the presence of the Maxwell gauge symmetry. Example applications of the results are the motion of 'chameleon' bodies beyond the Newtonian limit, and the motion of bodies in (classical) non-Abelian gauge theory. I also make some comments on the role that scaling plays in the appearance of universality in the motion of bodies.
Successive phase transitions and kink solutions in Î¦â¸, Î¦Â¹â°, and Î¦Â¹Â² field theories
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Khare, Avinash; Christov, Ivan C.; Saxena, Avadh
2014-08-27
We obtain exact solutions for kinks in Î¦â¸, Î¦Â¹â°, and Î¦Â¹Â² field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically-decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order Î¦â´ and Î¦â¶ theories. Additionally, we construct distinct kinks withmoreÂ Â» equal energies in all three field theories considered, and we show the co-existence of up to three distinct kinks (for a Î¦Â¹Â² potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the Î¦Â¹â° field theory, which is a quasi-exactly solvable (QES) model akin to Î¦â¶, we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit.Â«Â less
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Engineering > Pressure Systems Privacy and Security Notice Skip over navigation Search the JLab Site Pressure Systems Please upgrade your browser. This site's design is only visible in a graphical browser that supports web standards, but its content is accessible to any browser. Concerns? Engineering Division print version Design Authority List Design Authority Toolbox Welding Documentation Pressure Systems Forms PS-1 Pressure System Project Cover Sheet PS-2 Overpressure by System Design
Representing the thermal state in time-dependent density functional theory
Modine, N. A.; Hatcher, R. M.
2015-05-28
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
File Systems File Systems For a general description of the different file systems available on PDSF please see Eliza File Systems and Other File Systems. Below is a summary of how ALICE uses the various systems: /common ALICE uses /common to build the software that supports its grid-based automated production work. This software includes AliRoot, Geant, AliEn, and XRootD. /eliza6, /eliza8, /eliza17 ALICE has space on 3 elizas: 16TB on /eliza6, 6TB on /eliza8 and 11TB on /eliza17. The space on
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
File Systems File Systems For a general description of the different file systems available on PDSF please see Eliza File Systems and Other File Systems. Below is a summary of how STAR uses the various systems: /common The STAR software is installed on /common. For 32sl44 it is under /common/star/star44 and for sl53 it is under /common/star/star53. In both cases the software consists primarily of a STAR-specific ROOT installation on which releases of the STAR libraries are built as shown on the
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Files systems Files systems NERSC's global home and project file systems are available on Franklin. Additionally, Franklin has over 400 TB of locally attached high-performance /scratch disk space For information on the NERSC file systems, see the link at right. Scratch File Systems Size Aggregate Peak Performance # IO Servers Interconnect File System Software Disk Array Vendor $SCRATCH 209 TB 17 GB/sec 24 Lustre DDN $SCRATCH2 209 TB 17 GB/sec 24 Lustre DDN SCRATCH and SCRATCH2 There are two
Identification of open quantum systems from observable time traces
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Zhang, Jun; Sarovar, Mohan
2015-05-27
Estimating the parameters that dictate the dynamics of a quantum system is an important task for quantum information processing and quantum metrology, as well as fundamental physics. In our paper we develop a method for parameter estimation for Markovian open quantum systems using a temporal record of measurements on the system. Furthermore, the method is based on system realization theory and is a generalization of our previous work on identification of Hamiltonian parameters.
An affinity-structure database of helix-turn-helix: DNA complexes with a universal coordinate system
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
AlQuraishi, Mohammed; Tang, Shengdong; Xia, Xide
2015-11-19
Molecular interactions between proteins and DNA molecules underlie many cellular processes, including transcriptional regulation, chromosome replication, and nucleosome positioning. Computational analyses of protein-DNA interactions rely on experimental data characterizing known protein-DNA interactions structurally and biochemically. While many databases exist that contain either structural or biochemical data, few integrate these two data sources in a unified fashion. Such integration is becoming increasingly critical with the rapid growth of structural and biochemical data, and the emergence of algorithms that rely on the synthesis of multiple data types to derive computational models of molecular interactions. We have developed an integrated affinity-structure database inmoreÂ Â» which the experimental and quantitative DNA binding affinities of helix-turn-helix proteins are mapped onto the crystal structures of the corresponding protein-DNA complexes. This database provides access to: (i) protein-DNA structures, (ii) quantitative summaries of protein-DNA binding affinities using position weight matrices, and (iii) raw experimental data of protein-DNA binding instances. Critically, this database establishes a correspondence between experimental structural data and quantitative binding affinity data at the single basepair level. Furthermore, we present a novel alignment algorithm that structurally aligns the protein-DNA complexes in the database and creates a unified residue-level coordinate system for comparing the physico-chemical environments at the interface between complexes. Using this unified coordinate system, we compute the statistics of atomic interactions at the protein-DNA interface of helix-turn-helix proteins. We provide an interactive website for visualization, querying, and analyzing this database, and a downloadable version to facilitate programmatic analysis. Lastly, this database will facilitate the analysis of protein-DNA interactions and the development of programmatic computational methods that capitalize on integration of structural and biochemical datasets. The database can be accessed at http://ProteinDNA.hms.harvard.edu.Â«Â less
The adhesion model as a field theory for cosmological clustering
Rigopoulos, Gerasimos
2015-01-01
The adhesion model has been proposed in the past as an improvement of the Zel'dovich approximation, providing a good description of the formation of the cosmic web. We recast the model as a field theory for cosmological large scale structure, adding a stochastic force to account for power generated from very short, highly non-linear scales that is uncorrelated with the initial power spectrum. The dynamics of this Stochastic Adhesion Model (SAM) is reminiscent of the well known Kardar-Parisi-Zhang equation with the difference that the viscosity and the noise spectrum are time dependent. Choosing the viscosity proportional to the growth factor D restricts the form of noise spectrum through a 1-loop renormalization argument. For this choice, the SAM field theory is renormalizable to one loop. We comment on the suitability of this model for describing the non-linear regime of the CDM power spectrum and its utility as a relatively simple approach to cosmological clustering.
Descriptions of carbon isotopes within the energy density functional theory
Ismail, Atef; Cheong, Lee Yen; Yahya, Noorhana; Tammam, M.
2014-10-24
Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in {sup 15}C, {sup 17}C and {sup 19}C, and the two-neutron halo structures in {sup 16}C and {sup 22}C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations.
Variational perturbation theory and nonperturbative calculations in QCD
Solovtsova, O. P.
2013-10-15
A nonperturbative approach based on the variational perturbation theory in quantum chromodynamics is developed. The variational series is different from the conventional perturbative expansion and can be used to go beyond the weak-coupling regime. The approach suggested takes into account the summation of threshold singularities and the involvement of nonperturbative light quark masses. Phenomenological applications of this approach to describe physical quantities connected with the hadronic {tau}-decay data: the R{sub {tau}} ratio, the light-quark Adler function, and the smeared R{sub {Delta}} function are presented. The description of examined quantities includes an infrared region and, therefore, they cannot be directly calculated within the standard perturbation theory. It is shown that in spite of this fact the approach suggested gives a rather good result for these quantities down to the lowest energy scale.
Flow induced migration in polymer melts â€“ Theory and simulation
Dorgan, John Robert Rorrer, Nicholas Andrew
2015-04-28
Flow induced migration, whereby polymer melts are fractionated by molecular weight across a flow field, represents a significant complication in the processing of polymer melts. Despite its long history, such phenomena remain relatively poorly understood. Here a simple analytical theory is presented which predicts the phenomena based on well-established principles of non-equilibrium thermodynamics. It is unambiguously shown that for purely viscous materials, a gradient in shear rate is needed to drive migration; for purely viscometric flows no migration is expected. Molecular scale simulations of flow migration effects in dense polymer melts are also presented. In shear flow the melts exhibit similar behavior as the quiescent case; a constant shear rate across the gap does not induce chain length based migration. In comparison, parabolic flow causes profound migration for both unentangled and entangled melts. These findings are consistent with the analytical theory. The picture that emerges is consistent with flow induced migration mechanisms predominating over competing chain degradation mechanisms.
Spin projection with double hybrid density functional theory
Thompson, Lee M.; Hratchian, Hrant P.
2014-07-21
A spin projected double-hybrid density functional theory is presented that accounts for different scaling of opposite and same spin terms in the second order correction. This method is applied to three dissociation reactions which in the unprojected formalism exhibit significant spin contamination with higher spin states. This gives rise to a distorted potential surface and can lead to poor geometries and energies. The projected method presented is shown to improve the description of the potential over unprojected double hybrid density functional theory. Comparison is made with the reference states of the two double hybrid functionals considered here (B2PLYP and mPW2PLYP) in which the projected potential surface is degraded by an imbalance in the description of dynamic and static correlation.
Uncertainty Quantification and Propagation in Nuclear Density Functional Theory
Schunck, N; McDonnell, J D; Higdon, D; Sarich, J; Wild, S M
2015-03-17
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going eff orts seek to better root nuclear DFT in the theory of nuclear forces, energy functionals remain semi-phenomenological constructions that depend on a set of parameters adjusted to experimental data in fi nite nuclei. In this paper, we review recent eff orts to quantify the related uncertainties, and propagate them to model predictions. In particular, we cover the topics of parameter estimation for inverse problems, statistical analysis of model uncertainties and Bayesian inference methods. Illustrative examples are taken from the literature.
Locally smeared operator product expansions in scalar field theory
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Monahan, Christopher; Orginos, Kostas
2015-04-01
We propose a new locally smeared operator product expansion to decompose non-local operators in terms of a basis of smeared operators. The smeared operator product expansion formally connects nonperturbative matrix elements determined numerically using lattice field theory to matrix elements of non-local operators in the continuum. These nonperturbative matrix elements do not suffer from power-divergent mixing on the lattice, which significantly complicates calculations of quantities such as the moments of parton distribution functions, provided the smearing scale is kept fixed in the continuum limit. The presence of this smearing scale complicates the connection to the Wilson coefficients of the standardmoreÂ Â» operator product expansion and requires the construction of a suitable formalism. We demonstrate the feasibility of our approach with examples in real scalar field theory.Â«Â less
APPLICATION OF THE THEORY OF INTERACTING CONTINUA TO BLOOD FLOW
Massoudi, Mehrdad; Kim, Jeongho; Hund, Samuel J.; Antaki, James F.
2011-01-01
Micro-scale investigations of the flow and deformation of blood and its formed elements have been studied for many years. Early in vitro investigations in the rotational viscometers or small glass tubes revealed important rheological properties such as the reduced blood apparent viscosity, Fahraeus effect and Fahraeus-Lindqvist effect [1], exhibiting the nonhomogeneous property of blood in microcirculation. We have applied Mixture Theory, also known as Theory of Interacting Continua, to study and model this property of blood [2, 3]. This approach holds great promise for predicting the trafficking of RBCs in micro-scale flows (such as the depletion layer near the wall), and other unique hemorheological phenomena relevant to blood trauma. The blood is assumed to be composed of an RBC component modeled as a nonlinear fluid, suspended in plasma, modeled as a linearly viscous fluid.
Scaling Deviations for Neutrino Reactions in Aysmptotically Free Field Theories
DOE R&D Accomplishments [OSTI]
Wilczek, F. A.; Zee, A.; Treiman, S. B.
1974-11-01
Several aspects of deep inelastic neutrino scattering are discussed in the framework of asymptotically free field theories. We first consider the growth behavior of the total cross sections at large energies. Because of the deviations from strict scaling which are characteristic of such theories the growth need not be linear. However, upper and lower bounds are established which rather closely bracket a linear growth. We next consider in more detail the expected pattern of scaling deviation for the structure functions and, correspondingly, for the differential cross sections. The analysis here is based on certain speculative assumptions. The focus is on qualitative effects of scaling breakdown as they may show up in the X and y distributions. The last section of the paper deals with deviations from the Callan-Gross relation.
Fragment approach to constrained density functional theory calculations using Daubechies wavelets
Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry
2015-06-21
In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.
Kakad, Amar; Indian Institute of Geomagnetism, New Panvel, Navi Mumbai 410-218 ; Omura, Yoshiharu; Kakad, Bharati
2013-06-15
We perform one-dimensional fluid simulation of ion acoustic (IA) solitons propagating parallel to the magnetic field in electron-ion plasmas by assuming a large system length. To model the initial density perturbations (IDP), we employ a KdV soliton type solution. Our simulation demonstrates that the generation mechanism of IA solitons depends on the wavelength of the IDP. The short wavelength IDP evolve into two oppositely propagating identical IA solitons, whereas the long wavelength IDP develop into two indistinguishable chains of multiple IA solitons through a wave breaking process. The wave breaking occurs close to the time when electrostatic energy exceeds half of the kinetic energy of the electron fluid. The wave breaking amplitude and time of its initiation are found to be dependent on characteristics of the IDP. The strength of the IDP controls the number of IA solitons in the solitary chains. The speed, width, and amplitude of IA solitons estimated during their stable propagation in the simulation are in good agreement with the nonlinear fluid theory. This fluid simulation is the first to confirm the validity of the general nonlinear fluid theory, which is widely used in the study of solitary waves in laboratory and space plasmas.
Hybrid density functional theory description of N- and C-doping of NiO
Nolan, Michael; Long, Run; English, Niall J.; Mooney, Damian A.
2011-06-14
The large intrinsic bandgap of NiO hinders its potential application as a photocatalyst under visible-light irradiation. In this study, we have performed first-principles screened exchange hybrid density functional theory with the HSE06 functional calculations of N- and C-doped NiO to investigate the effect of doping on the electronic structure of NiO. C-doping at an oxygen site induces gap states due to the dopant, the positions of which suggest that the top of the valence band is made up primarily of C 2p-derived states with some Ni 3d contributions, and the lowest-energy empty state is in the middle of the gap. This leads to an effective bandgap of 1.7 eV, which is of potential interest for photocatalytic applications. N-doping induces comparatively little dopant-Ni 3d interactions, but results in similar positions of dopant-induced states, i.e., the top of the valence band is made up of dopant 2p states and the lowest unoccupied state is the empty gap state derived from the dopant, leading to bandgap narrowing. With the hybrid density functional theory (DFT) results available, we discuss issues with the DFT corrected for on-site Coulomb description of these systems.
Pennington To Lead Jefferson Lab Theory Center | Jefferson Lab
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Pennington To Lead Jefferson Lab Theory Center dph0mrp.jpg NEWPORT NEWS, VA - After an extensive international search, the U.S. Department of Energy's Thomas Jefferson National Accelerator Facility has selected Michael R. Pennington, an internationally known physicist, as Associate Director for Theoretical and Computational Physics. Pennington is currently a Professor of Mathematical Sciences & Physics and Dean for Educational Outreach at the Durham University in England. Since 2007,
Brown, Michael R.
2006-11-16
Project Title: Magnetohydrodynamic Particle Acceleration Processes: SSX Experiments, Theory, and Astrophysical Applications PI: Michael R. Brown, Swarthmore College The purpose of the project was to provide theoretical and modeling support to the Swarthmore Spheromak Experiment (SSX). Accordingly, the theoretical effort was tightly integrated into the SSX experimental effort. During the grant period, Michael Brown and his experimental collaborators at Swarthmore, with assistance from W. Matthaeus as appropriate, made substantial progress in understanding the physics SSX plasmas.
Matter-enhanced transition probabilities in quantum field theory
Ishikawa, Kenzo Tobita, Yutaka
2014-05-15
The relativistic quantum field theory is the unique theory that combines the relativity and quantum theory and is invariant under the Poincaré transformation. The ground state, vacuum, is singlet and one particle states are transformed as elements of irreducible representation of the group. The covariant one particles are momentum eigenstates expressed by plane waves and extended in space. Although the S-matrix defined with initial and final states of these states hold the symmetries and are applied to isolated states, out-going states for the amplitude of the event that they are detected at a finite-time interval T in experiments are expressed by microscopic states that they interact with, and are surrounded by matters in detectors and are not plane waves. These matter-induced effects modify the probabilities observed in realistic situations. The transition amplitudes and probabilities of the events are studied with the S-matrix, S[T], that satisfies the boundary condition at T. Using S[T], the finite-size corrections of the form of 1/T are found. The corrections to Fermi’s golden rule become larger than the original values in some situations for light particles. They break Lorentz invariance even in high energy region of short de Broglie wave lengths. -- Highlights: •S-matrix S[T] for the finite-time interval in relativistic field theory. •S[T] satisfies the boundary condition and gives correction of 1/T . •The large corrections for light particles breaks Lorentz invariance. •The corrections have implications to neutrino experiments.
Center for Nanophase Materials Sciences (CNMS) - Nanomaterials Theory
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Institute (NTI): Computational Nanoscience End-station (CNE) NANOMATERIALS THEORY INSTITUTE (NTI): Computational Nanoscience End-station (CNE) In analogy to experimental end-stations at large experimental facilities, the Computational Nanoscience End-station (CNE) provides users with the leading edge scientific instrumentation (i.e., modeling software) and expertise to perform scientific research at scale on leadership computing facilities such as the Oak Ridge Leadership Computing Facility
Interdisciplinary plasma theory workshop | Princeton Plasma Physics Lab
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Interdisciplinary plasma theory workshop April 15, 2013 Tweet Widget Google Plus One Share on Facebook (Photo by Elle Starkman/ PPPL Office of Communications) PPPL postdoctoral fellow Ammar Hakim, center, described his poster on unified methods for simulating plasmas to physicists Steve Cowley, left, director of the Culham Centre for Fusion Energy in the United Kingdom and a member of the PPPL Advisory Committee; and Frank Jenko of the Max Planck Institute for Plasma Physics in Germany. The
A different Big Bang theory: Los Alamos unveils explosives detection
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expertise 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 project to defeat explosives threats through enhanced detection technologies. February 11, 2015 Instructors discuss the production of aluminum based explosives, part of an advanced course in worldwide threats from homemade explosives created by the Los Alamos Collaboration for Explosives Detection (LACED).
Martinus Veltman, the Electroweak Theory, and Elementary Particle Physics
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Martinus Veltman, the Electroweak Theory, and Elementary Particle Physics Resources with Additional Information Martinus Veltman Courtesy University of Michigan Martinus J.G. Veltman, the John D. MacArthur Professor Emeritus of Physics at the University of Michigan, was awarded the 1999 Nobel Prize in physics "for elucidating the quantum structure of electroweak interactions in physics". 'Veltman shares [the] Nobel Prize in physics with his former graduate student, Gerardus 't Hooft,