Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces.

Science.gov (United States)

Spezia, Riccardo; Martínez-Nuñez, Emilio; Vazquez, Saulo; Hase, William L

2017-04-28

In this Introduction, we show the basic problems of non-statistical and non-equilibrium phenomena related to the papers collected in this themed issue. Over the past few years, significant advances in both computing power and development of theories have allowed the study of larger systems, increasing the time length of simulations and improving the quality of potential energy surfaces. In particular, the possibility of using quantum chemistry to calculate energies and forces 'on the fly' has paved the way to directly study chemical reactions. This has provided a valuable tool to explore molecular mechanisms at given temperatures and energies and to see whether these reactive trajectories follow statistical laws and/or minimum energy pathways. This themed issue collects different aspects of the problem and gives an overview of recent works and developments in different contexts, from the gas phase to the condensed phase to excited states.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'. © 2017 The Author(s).

A phase-field model for non-equilibrium solidification of intermetallics

International Nuclear Information System (INIS)

Assadi, H.

2007-01-01

Intermetallics may exhibit unique solidification behaviour-including slow growth kinetics, anomalous partitioning and formation of unusual growth morphologies-because of departure from local equilibrium. A phase-field model is developed and used to illustrate these non-equilibrium effects in solidification of a prototype B2 intermetallic phase. The model takes sublattice compositions as primary field variables, from which chemical long-range order is derived. The diffusive reactions between the two sublattices, and those between each sublattice and the liquid phase are taken as 'internal' kinetic processes, which take place within control volumes of the system. The model can thus capture solute and disorder trapping effects, which are consistent-over a wide range of the solid/liquid interface thickness-with the predictions of the sharp-interface theory of solute and disorder trapping. The present model can also take account of solid-state ordering and thus illustrate the effects of chemical ordering on microstructure formation and crystal growth kinetics

Critical pressure of non-equilibrium two-phase critical flow

Energy Technology Data Exchange (ETDEWEB)

Minzer, U [Israel Electric Corp. Ltd., Haifa (Israel)

1996-12-01

Critical pressure is defined as the pressure existing at the exit edge of the piping, when it remains constant despite a decrease in the back. According to this definition the critical pressure is larger than the back pressure and for two-phase conditions below saturation pressure. The two-phase critical pressure has a major influence on the two-phase critical flow characteristics. Therefore it is of High significance in calculations of critical mass flux and critical depressurization rate, which are important in the fields of Nuclear Reactor Safety and Industrial Safety. At the Nuclear Reactor Safety field is useful for estimations of the Reactor Cooling System depressurization, the core coolant level, and the pressure build-up in the containment. In the Industrial Safety field it is helpful for estimating the leakage rate of toxic gases Tom liquefied gas pressure vessels, depressurization of pressure vessels, and explosion conditions due to liquefied gas release. For physical description of non-equilibrium two-phase critical flow it would be convenient to divide the flow into two stages. The first stage is the flow of subcooled liquid at constant temperature and uniform pressure drop (i.e., the case of incompressible fluid and uniform piping cross section). The rapid flow of the liquid causes a delay in the boiling of the liquid, which begins to boil below saturation pressure, at thermal non-equilibrium. The boiling is the beginning of the second stage, characterized by a sharp increase of the pressure drop. The liquid temperature on the second stage is almost constant because most of the energy for vaporization is supplied from the large pressure drop The present work will focus on the two-phase critical pressure of water, since water serves as coolant in the vast majority of nuclear power reactors throughout the world. (author).

Critical pressure of non-equilibrium two-phase critical flow

International Nuclear Information System (INIS)

Minzer, U.

1996-01-01

Critical pressure is defined as the pressure existing at the exit edge of the piping, when it remains constant despite a decrease in the back. According to this definition the critical pressure is larger than the back pressure and for two-phase conditions below saturation pressure. The two-phase critical pressure has a major influence on the two-phase critical flow characteristics. Therefore it is of High significance in calculations of critical mass flux and critical depressurization rate, which are important in the fields of Nuclear Reactor Safety and Industrial Safety. At the Nuclear Reactor Safety field is useful for estimations of the Reactor Cooling System depressurization, the core coolant level, and the pressure build-up in the containment. In the Industrial Safety field it is helpful for estimating the leakage rate of toxic gases Tom liquefied gas pressure vessels, depressurization of pressure vessels, and explosion conditions due to liquefied gas release. For physical description of non-equilibrium two-phase critical flow it would be convenient to divide the flow into two stages. The first stage is the flow of subcooled liquid at constant temperature and uniform pressure drop (i.e., the case of incompressible fluid and uniform piping cross section). The rapid flow of the liquid causes a delay in the boiling of the liquid, which begins to boil below saturation pressure, at thermal non-equilibrium. The boiling is the beginning of the second stage, characterized by a sharp increase of the pressure drop. The liquid temperature on the second stage is almost constant because most of the energy for vaporization is supplied from the large pressure drop The present work will focus on the two-phase critical pressure of water, since water serves as coolant in the vast majority of nuclear power reactors throughout the world. (author)

Martensitic transformation, fcc and hcp relative phase stability, and thermal cycling effects in Fe-Mn and Fe-Mn-X Alloys (X = Si, Co)

International Nuclear Information System (INIS)

Baruj, Alberto

1999-01-01

deformation of the fcc phase plays a fundamental role.According to this interpretation, the promotion stage is related with the increment in the density and size of stacking faults in the fcc phase, which act as nucleation sites for hcp.The inhibition stage reflects the progressive increment in the density of total dislocations in the fcc phase, which interfere with the movement of the transformation interfaces.In order to analyse this model, we have performed two different kind of experiments.First, we have designed experiments oriented to identify the effect of increasing the plastic deformation of the fcc phase on the martensitic transformation temperatures.Second, we have observed the microstructure of thermal-cycled and non-cycled samples by means of transmission electron microscopy.Both kind of experiments allowed u s to confirm and refine the proposed model [es

Non-equilibrium physics at a holographic chiral phase transition

Energy Technology Data Exchange (ETDEWEB)

Evans, Nick; Kim, Keun-young [Southampton Univ. (United Kingdom). School of Physics and Astronomy; Kavli Institute for Theoretical Physics China, Beijing (China); Kalaydzhyan, Tigran; Kirsch, Ingo [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

2010-11-15

The D3/D7 system holographically describes an N=2 gauge theory which spontaneously breaks a chiral symmetry by the formation of a quark condensate in the presence of a magnetic field. At finite temperature it displays a first order phase transition. We study out of equilibrium dynamics associated with this transition by placing probe D7 branes in a geometry describing a boost-invariant expanding or contracting plasma. We use an adiabatic approximation to track the evolution of the quark condensate in a heated system and reproduce the phase structure expected from equilibrium dynamics. We then study solutions of the full partial differential equation that describes the evolution of out of equilibrium configurations to provide a complete description of the phase transition including describing aspects of bubble formation. (orig.)

On a unified presentation of the non-equilibrium two-phase flow models

International Nuclear Information System (INIS)

Boure, J.A.

1975-01-01

If the various existing one-dimensional two-phase flow models are consistent, they must appear as particular cases of more general models. It is shown that such is the case if, and only if, the mathematical form of the laws of the transfers between the phases is sufficiently general. These transfer laws control the non-equilibrium phenomena. A convenient general model is a particular form of the two-fluid model. This particular form involves three equations and three dependent variables characterizing the mixture, and three equations and three dependent variables characterizing the differences between the phases (slip, thermal non-equilibriums). The mathematical expressions of the transfert terms present in the above equations involve first-order partial derivatives of the dependent variables. The other existing models may be deduced from the general model by making assumptions on the fluid evolution. Several examples are given. The resulting unified presentation of the existing model enables a comparison of the implicit assumptions made in these models on the transfer laws. It is therefore, a useful tool for the appraisal of the existing models and for the development of new models [fr

Non-equilibrium modelling of distillation

NARCIS (Netherlands)

Wesselingh, JA; Darton, R

1997-01-01

There are nasty conceptual problems in the classical way of describing distillation columns via equilibrium stages, and efficiencies or HETP's. We can nowadays avoid these problems by simulating the behaviour of a complete column in one go using a non-equilibrium model. Such a model has phase

Entropy analysis on non-equilibrium two-phase flow models

International Nuclear Information System (INIS)

Karwat, H.; Ruan, Y.Q.

1995-01-01

A method of entropy analysis according to the second law of thermodynamics is proposed for the assessment of a class of practical non-equilibrium two-phase flow models. Entropy conditions are derived directly from a local instantaneous formulation for an arbitrary control volume of a structural two-phase fluid, which are finally expressed in terms of the averaged thermodynamic independent variables and their time derivatives as well as the boundary conditions for the volume. On the basis of a widely used thermal-hydraulic system code it is demonstrated with practical examples that entropy production rates in control volumes can be numerically quantified by using the data from the output data files. Entropy analysis using the proposed method is useful in identifying some potential problems in two-phase flow models and predictions as well as in studying the effects of some free parameters in closure relationships

Entropy analysis on non-equilibrium two-phase flow models

Energy Technology Data Exchange (ETDEWEB)

Karwat, H.; Ruan, Y.Q. [Technische Universitaet Muenchen, Garching (Germany)

1995-09-01

A method of entropy analysis according to the second law of thermodynamics is proposed for the assessment of a class of practical non-equilibrium two-phase flow models. Entropy conditions are derived directly from a local instantaneous formulation for an arbitrary control volume of a structural two-phase fluid, which are finally expressed in terms of the averaged thermodynamic independent variables and their time derivatives as well as the boundary conditions for the volume. On the basis of a widely used thermal-hydraulic system code it is demonstrated with practical examples that entropy production rates in control volumes can be numerically quantified by using the data from the output data files. Entropy analysis using the proposed method is useful in identifying some potential problems in two-phase flow models and predictions as well as in studying the effects of some free parameters in closure relationships.

Demonstration of the Kibble-Zurek mechanism in a non-equilibrium phase transition

Science.gov (United States)

Patil, Yogesh S.; Cheung, Hil F. H.; Date, Aditya G.; Vengalattore, Mukund

2017-04-01

We describe the experimental realization of a driven-dissipative phase transition (DPT) in a mechanical parametric amplifier and demonstrate key signatures of a critical point in the system, where the susceptibilities and relaxation time scales diverge and coincide with the spontaneous breaking of symmetry and the emergence of macroscopic order. While these observations are reminiscent of equilibrium phase transitions, it is presently an open question whether such DPTs are amenable to the conventional Landau-Ginsburg-Wilson paradigm that relies on concepts of scale invariance and universality - Indeed, recent theoretical work has predicted that DPTs can exhibit phenomenology that departs from these conventional paradigms. By quenching the system past the critical point, we measure the dynamics of the emergent ordered phase and its departure from adiabaticity, and find that our measurements are in excellent agreement with the Kibble-Zurek hypothesis. In addition to validating the KZ mechanism in a DPT for the first time, we also uniquely show that the measured critical exponents accurately reflect the interplay between the intrinsic coherent dynamics and the environmental correlations, with a clear departure from mean field exponents in the case of non-Markovian system-bath interactions. We also discuss how the techniques of reservoir engineering and the imposition of artificial environmental correlations can result in the stabilization of novel many-body quantum phases and exotic non-equilibrium states of matter.

Phase equilibrium engineering

CERN Document Server

Brignole, Esteban Alberto

2013-01-01

Traditionally, the teaching of phase equilibria emphasizes the relationships between the thermodynamic variables of each phase in equilibrium rather than its engineering applications. This book changes the focus from the use of thermodynamics relationships to compute phase equilibria to the design and control of the phase conditions that a process needs. Phase Equilibrium Engineering presents a systematic study and application of phase equilibrium tools to the development of chemical processes. The thermodynamic modeling of mixtures for process development, synthesis, simulation, design and

Metastable phase transformation and hcp-ω transformation pathways in Ti and Zr under high hydrostatic pressures

International Nuclear Information System (INIS)

Gao, Lei; Ding, Xiangdong; Sun, Jun; Lookman, Turab; Salje, E. K. H.

2016-01-01

The energy landscape of Zr at high hydrostatic pressure suggests that its transformation behavior is strongly pressure dependent. This is in contrast to the known transition mechanism in Ti, which is essentially independent of hydrostatic pressure. Generalized solid-state nudged elastic band calculations at constant pressure shows that α-Zr transforms like Ti only at the lowest pressure inside the stability field of ω-phase. Different pathways apply at higher pressures where the energy landscape contains several high barriers so that metastable states are expected, including the appearance of a transient bcc phase at ca. 23 GPa. The global driving force for the hcp-ω transition increases strongly with increasing pressure and reaches 23.7 meV/atom at 23 GPa. Much of this energy relates to the excess volume of the hcp phase compared with its ω phase.

Metastable phase transformation and hcp-ω transformation pathways in Ti and Zr under high hydrostatic pressures

Energy Technology Data Exchange (ETDEWEB)

Gao, Lei; Ding, Xiangdong, E-mail: dingxd@mail.xjtu.edu.cn, E-mail: ekhard@esc.cam.ac.uk; Sun, Jun [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an 710049 (China); Lookman, Turab [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Salje, E. K. H., E-mail: dingxd@mail.xjtu.edu.cn, E-mail: ekhard@esc.cam.ac.uk [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an 710049 (China); Department of Earth Sciences, University of Cambridge, Cambridge CB2 3EQ (United Kingdom)

2016-07-18

The energy landscape of Zr at high hydrostatic pressure suggests that its transformation behavior is strongly pressure dependent. This is in contrast to the known transition mechanism in Ti, which is essentially independent of hydrostatic pressure. Generalized solid-state nudged elastic band calculations at constant pressure shows that α-Zr transforms like Ti only at the lowest pressure inside the stability field of ω-phase. Different pathways apply at higher pressures where the energy landscape contains several high barriers so that metastable states are expected, including the appearance of a transient bcc phase at ca. 23 GPa. The global driving force for the hcp-ω transition increases strongly with increasing pressure and reaches 23.7 meV/atom at 23 GPa. Much of this energy relates to the excess volume of the hcp phase compared with its ω phase.

Treatment of two-phase turbulent mixing, void drift and diversion cross-flow in a hydraulically non-equilibrium subchannel flow

International Nuclear Information System (INIS)

Sadatomi, Michio; Kawahara, Akimaro; Sato, Yoshifusa

1997-01-01

A practical way of treating two-phase turbulent mixing, void drift and diversion cross-flow on a subchannel analysis has been studied. Experimental data on the axial variations of subchannel flow parameters, such as flow rates of both phases, pressure, void fraction and concentrations of tracers for both phases, were obtained for hydraulically non-equilibrium two-phase subchannel flows in a vertical multiple channel made up of two-identical circular subchannels. These data were analyzed on the basis of the following four assumptions: (1) the turbulent mixing is independent of both the void drift and the diversion cross-flow; (2) the turbulent mixing rates of both phases in a non-equilibrium flow are equal to those in the equilibrium flow that the flow under consideration will attain; (3) the void drift is independent of the diversion cross-flow; and (4) the lateral gas velocity due to the void drift is predictable from Lahey et al.'s void settling model even in a non-equilibrium flow with the diversion cross-flow. The validity of the assumptions (1) and (2) was assured by comparing the concentration distribution data with the calculations, and that of the assumptions (3) and (4) by analyzing the data on flow rates of both phases, pressure and void fraction (author)

Phase diagram of power law and Lennard-Jones systems: Crystal phases

International Nuclear Information System (INIS)

Travesset, Alex

2014-01-01

An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed

Unusual dileptions at RHIC a field theoretic approach based on a non-equilibrium chiral phase transition

International Nuclear Information System (INIS)

Cooper, F.

1997-01-01

This paper contains viewgraphs on unusual dileptons at Brookhaven RHIC. A field theory approach is used based on a non-equilibrium chiral phase transformation utilizing the schroedinger and Heisenberg picture

Unusual dileptions at RHIC a field theoretic approach based on a non-equilibrium chiral phase transition

Energy Technology Data Exchange (ETDEWEB)

Cooper, F. [Los Alamos National Labs., NM (United States)

1997-09-22

This paper contains viewgraphs on unusual dileptons at Brookhaven RHIC. A field theory approach is used based on a non-equilibrium chiral phase transformation utilizing the schroedinger and Heisenberg picture.

Application of non-equilibrium thermodynamics to two-phase flows with a change of phase

International Nuclear Information System (INIS)

Delhaye, J.M.

1969-01-01

In this report we use the methods of non-equilibrium thermodynamics in two-phase flows. This paper follows a prior one in which we have studied the conservation laws and derived the general equations of two-phase flow. In the first part the basic ideas of thermodynamics of irreversible systems are given. We follow the classical point of view. The second part is concerned with the derivation of a closed set of equations for the two phase elementary volume model. In this model we assume that the elementary volume contains two phases and that it is possible to define a volumetric local concentration. To obtain the entropy balance we can choose either the reversibility of the barycentric motion or the reversibility of each phase. We adopt the last assumption and our derivation is the same as this of I.Prigogine and P. Mazur about the hydrodynamics of liquid helium. The scope of this work is not to find a general solution to the problems of two phase flows but to obtain a new set of equations which may be used to explain some characteristic phenomena of two-phase flow such as wave propagation or critical states. (author) [fr

Shape characteristics of equilibrium and non-equilibrium fractal clusters.

Science.gov (United States)

Mansfield, Marc L; Douglas, Jack F

2013-07-28

It is often difficult in practice to discriminate between equilibrium and non-equilibrium nanoparticle or colloidal-particle clusters that form through aggregation in gas or solution phases. Scattering studies often permit the determination of an apparent fractal dimension, but both equilibrium and non-equilibrium clusters in three dimensions frequently have fractal dimensions near 2, so that it is often not possible to discriminate on the basis of this geometrical property. A survey of the anisotropy of a wide variety of polymeric structures (linear and ring random and self-avoiding random walks, percolation clusters, lattice animals, diffusion-limited aggregates, and Eden clusters) based on the principal components of both the radius of gyration and electric polarizability tensor indicates, perhaps counter-intuitively, that self-similar equilibrium clusters tend to be intrinsically anisotropic at all sizes, while non-equilibrium processes such as diffusion-limited aggregation or Eden growth tend to be isotropic in the large-mass limit, providing a potential means of discriminating these clusters experimentally if anisotropy could be determined along with the fractal dimension. Equilibrium polymer structures, such as flexible polymer chains, are normally self-similar due to the existence of only a single relevant length scale, and are thus anisotropic at all length scales, while non-equilibrium polymer structures that grow irreversibly in time eventually become isotropic if there is no difference in the average growth rates in different directions. There is apparently no proof of these general trends and little theoretical insight into what controls the universal anisotropy in equilibrium polymer structures of various kinds. This is an obvious topic of theoretical investigation, as well as a matter of practical interest. To address this general problem, we consider two experimentally accessible ratios, one between the hydrodynamic and gyration radii, the other

Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium.

Energy Technology Data Exchange (ETDEWEB)

Shulenburger, Luke [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mattsson, Thomas Kjell Rene [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Desjarlais, Michael Paul [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2015-01-01

Motivated by the disagreement between recent diffusion Monte Carlo calculations of the phase transition pressure between the ambient and beta-Sn phases of silicon and experiments, we present a study of the HCP to BCC phase transition in beryllium. This lighter element provides an opportunity for directly testing many of the approximations required for calculations on silicon and may suggest a path towards increasing the practical accuracy of diffusion Monte Carlo calculations of solids in general. We demonstrate that the single largest approximation in these calculations is the pseudopotential approximation and after removing this we find excellent agreement with experiment for the ambient HCP phase and results similar to careful calculations using density functional theory for the phase transition pressure.

Mapping Isobaric Aging onto the Equilibrium Phase Diagram

DEFF Research Database (Denmark)

Niss, Kristine

2017-01-01

The linear volume relaxation and the nonlinear volume aging of a glass-forming liquid are measured, directly compared, and used to extract the out-of-equilibrium relaxation time. This opens a window to investigate how the relaxation time depends on temperature, structure, and volume in parts...... of phase space that are not accessed by the equilibrium liquid. It is found that the temperature dependence of relaxation time is non-Arrhenius even in the isostructural case—challenging the Adam-Gibbs entropy model. Based on the presented data and the idea that aging happens through quasiequilibrium...... states, we suggest a mapping of the out-of-equilibrium states during isobaric aging to the equilibrium phase diagram. This mapping implies the existence of isostructural lines in the equilibrium phase diagram. The relaxation time is found to depend on the bath temperature, density, and a just single...

Extra entropy production due to non-equilibrium phase transitions in relativistic heavy ion reactions

International Nuclear Information System (INIS)

Csernai, L.P.; Lukacs, B.

1984-04-01

In a fluid-dynamical model the extra entropy production is calculated which arises from a non-equilibrium phase transition from nuclear to quark matter. The dynamics of processes producing extra entropy are treated in linear approximation. It is shown that there is a considerable extra entropy production provided the transition is not too fast. In measuring the entropy at the break-up, an excess entropy might signalize the phase transition to a transient quark-gluon plasma. (D.Gy.)

Ab initio lattice stability of fcc and hcp Fe-Mn random alloys

International Nuclear Information System (INIS)

Gebhardt, T; Music, D; Hallstedt, B; Schneider, J M; Ekholm, M; Abrikosov, I A; Vitos, L

2010-01-01

We have studied the lattice stability of face centred cubic (fcc) versus hexagonal close packed (hcp) Fe-Mn random alloys using ab initio calculations. In the calculations we considered the antiferromagnetic order of local moments, which for fcc alloys models the magnetic configuration of this phase at room temperature (below its Neel temperature) as well as their complete disorder, corresponding to paramagnetic fcc and hcp alloys. For both cases, the results are consistent with our thermodynamic calculations, obtained within the Calphad approach. For the room temperature magnetic configuration, the cross-over of the total energies of the hcp phase and the fcc phase of Fe-Mn alloys is at the expected Mn content, whereas for the magnetic configuration above the fcc Neel temperature, the hcp lattice is more stable within the whole composition range studied. The increase of the total energy difference between hcp and antiferromagnetic fcc due to additions of Mn as well as the stabilizing effect of antiferromagnetic ordering on the fcc phase are well displayed. These results are of relevance for understanding the deformation mechanisms of these random alloys.

Ab initio lattice stability of fcc and hcp Fe-Mn random alloys

Energy Technology Data Exchange (ETDEWEB)

Gebhardt, T; Music, D; Hallstedt, B; Schneider, J M [Materials Chemistry, RWTH Aachen University, D-52056 Aachen (Germany); Ekholm, M; Abrikosov, I A [Department of Physics, Chemistry and Biology (IFM), Linkoeping University, SE-581 83 Linkoeping (Sweden); Vitos, L, E-mail: gebhardt@mch.rwth-aachen.d [Department of Materials Science and Engineering, Applied Materials Physics, oyal Institute of Technology, SE-10044 Stockholm (Sweden)

2010-07-28

We have studied the lattice stability of face centred cubic (fcc) versus hexagonal close packed (hcp) Fe-Mn random alloys using ab initio calculations. In the calculations we considered the antiferromagnetic order of local moments, which for fcc alloys models the magnetic configuration of this phase at room temperature (below its Neel temperature) as well as their complete disorder, corresponding to paramagnetic fcc and hcp alloys. For both cases, the results are consistent with our thermodynamic calculations, obtained within the Calphad approach. For the room temperature magnetic configuration, the cross-over of the total energies of the hcp phase and the fcc phase of Fe-Mn alloys is at the expected Mn content, whereas for the magnetic configuration above the fcc Neel temperature, the hcp lattice is more stable within the whole composition range studied. The increase of the total energy difference between hcp and antiferromagnetic fcc due to additions of Mn as well as the stabilizing effect of antiferromagnetic ordering on the fcc phase are well displayed. These results are of relevance for understanding the deformation mechanisms of these random alloys.

On the non-equilibrium phase transition in evaporation–deposition models

International Nuclear Information System (INIS)

Connaughton, Colm; Zaboronski, Oleg; Rajesh, R

2010-01-01

We study a system of diffusing–aggregating particles with deposition and evaporation of monomers. By combining theoretical and numerical methods, we establish a clearer understanding of the non-equilibrium phase transition known to occur in such systems. The transition is between a growing phase in which the total mass increases for all time and a non-growing phase in which the total mass is bounded. In addition to deriving rigorous bounds on the position of the transition point, we show that the growing phase is in the same universality class as diffusion–aggregation models with deposition but no evaporation. In this regime, the flux of mass in mass space becomes asymptotically constant (as a function of mass) at large times. The magnitude of this flux depends on the evaporation rate but the fact that it is asymptotically constant does not. The associated constant flux relation exactly determines the scaling of the two-point mass correlation function with mass in all dimensions while higher order mass correlation functions exhibit nonlinear multi-scaling in dimension less than two. If the deposition rate is below some critical value, a different stationary state is reached at large times characterized by a global balance between evaporation and deposition with a scale-by-scale balance between the mass fluxes due to aggregation and evaporation. Both the mass distribution and the flux decay exponentially in this regime. Finally, we develop a scaling theory of the model near the critical point, which yields non-trivial scaling laws for the critical two-point mass correlation function with mass. These results are well supported by numerical measurements

Mapping Isobaric Aging onto the Equilibrium Phase Diagram.

Science.gov (United States)

Niss, Kristine

2017-09-15

The linear volume relaxation and the nonlinear volume aging of a glass-forming liquid are measured, directly compared, and used to extract the out-of-equilibrium relaxation time. This opens a window to investigate how the relaxation time depends on temperature, structure, and volume in parts of phase space that are not accessed by the equilibrium liquid. It is found that the temperature dependence of relaxation time is non-Arrhenius even in the isostructural case-challenging the Adam-Gibbs entropy model. Based on the presented data and the idea that aging happens through quasiequilibrium states, we suggest a mapping of the out-of-equilibrium states during isobaric aging to the equilibrium phase diagram. This mapping implies the existence of isostructural lines in the equilibrium phase diagram. The relaxation time is found to depend on the bath temperature, density, and a just single structural parameter, referred to as an effective temperature.

Influence of arc current and pressure on non-chemical equilibrium air arc behavior

Science.gov (United States)

Yi, WU; Yufei, CUI; Jiawei, DUAN; Hao, SUN; Chunlin, WANG; Chunping, NIU

2018-01-01

The influence of arc current and pressure on the non-chemical equilibrium (non-CE) air arc behavior of a nozzle structure was investigated based on the self-consistent non-chemical equilibrium model. The arc behavior during both the arc burning and arc decay phases were discussed at different currents and different pressures. We also devised the concept of a non-equilibrium parameter for a better understanding of non-CE effects. During the arc burning phase, the increasing current leads to a decrease of the non-equilibrium parameter of the particles in the arc core, while the increasing pressure leads to an increase of the non-equilibrium parameter of the particles in the arc core. During the arc decay phase, the non-CE effect will decrease by increasing the arc burning current and the nozzle pressure. Three factors together—convection, diffusion and chemical reactions—influence non-CE behavior.

Modeling and numerical analysis of non-equilibrium two-phase flows

International Nuclear Information System (INIS)

Rascle, P.; El Amine, K.

1997-01-01

We are interested in the numerical approximation of two-fluid models of nonequilibrium two-phase flows described by six balance equations. We introduce an original splitting technique of the system of equations. This technique is derived in a way such that single phase Riemann solvers may be used: moreover, it allows a straightforward extension to various and detailed exchange source terms. The properties of the fluids are first approached by state equations of ideal gas type and then extended to real fluids. For the construction of numerical schemes , the hyperbolicity of the full system is not necessary. When based on suitable kinetic unwind schemes, the algorithm can compute flow regimes evolving from mixture to single phase flows and vice versa. The whole scheme preserves the physical features of all the variables which remain in the set of physical states. Several stiff numerical tests, such as phase separation and phase transition are displayed in order to highlight the efficiency of the proposed method. The document is a PhD thesis divided in 6 chapters and two annexes. They are entitled: 1. - Introduction (in French), 2. - Two-phase flow, modelling and hyperbolicity (in French), 3. - A numerical method using upwind schemes for the resolution of two-phase flows without exchange terms (in English), 4. - A numerical scheme for one-phase flow of real fluids (in English), 5. - An upwind numerical for non-equilibrium two-phase flows (in English), 6. - The treatment of boundary conditions (in English), A.1. The Perthame scheme (in English) and A.2. The Roe scheme (in English)

Equilibrium and non equilibrium in fragmentation

International Nuclear Information System (INIS)

Dorso, C.O.; Chernomoretz, A.; Lopez, J.A.

2001-01-01

Full text: In this communication we present recent results regarding the interplay of equilibrium and non equilibrium in the process of fragmentation of excited finite Lennard Jones drops. Because the general features of such a potential resemble the ones of the nuclear interaction (fact that is reinforced by the similarity between the EOS of both systems) these studies are not only relevant from a fundamental point of view but also shed light on the problem of nuclear multifragmentation. We focus on the microscopic analysis of the state of the fragmenting system at fragmentation time. We show that the Caloric Curve (i e. the functional relationship between the temperature of the system and the excitation energy) is of the type rise plateau with no vapor branch. The usual rise plateau rise pattern is only recovered when equilibrium is artificially imposed. This result puts a serious question on the validity of the freeze out hypothesis. This feature is independent of the dimensionality or excitation mechanism. Moreover we explore the behavior of magnitudes which can help us determine the degree of the assumed phase transition. It is found that no clear cut criteria is presently available. (Author)

Dynamics of the HCP/BCC phase transition and of the diffusion in zirconium: a model based on a tight-binding potential

International Nuclear Information System (INIS)

Willaime, F.

1991-09-01

We have developed an N-body interatomic potential, based on the second moment approximation of the tight-binding scheme, by fitting its four adjustable parameters to the cohesive energy, atomic volume, and elastic constants of hcp-Zr. We then showed that various properties of this potential compare favorably with those of zirconium in both the low temperatures hcp phase and the high temperature bcc phase. Such is the case in particular for the elastic constants, the phonon dispersion curves, the thermal expansion, and the melting temperature. We reproduced by molecular dynamics (MD) simulations on this potential the hcp/bcc phase transformation in both ways. It indeed occurs following the mechanism predicted by Burgers. We find a vibrational entropy of transformation equal to 0.13 k B . Our calculations suggest that in real zirconium the electronic contribution to the transformation entropy is important. We show that some interatomic potential lead to a higher value of the vibrational entropy in the hcp phase than in the bcc phase. We specified the dynamics of the vacancy migration in the bcc phase. The atomic jumps are almost exclusively nearest neighbour ones. The walk of the vacancy becomes strongly correlated at high temperatures. The vacancy jump frequency is very large and has a perfectly arrhenian behaviour. There is no evicence of a dynamical lowering of the vacancy migration barrier: the static and dynamic values of the vacancy migration energy are almost equal, both being unusually small (0.3 eV). The self diffusion coefficent of our model for the vacancy mechanism reproduces an anomalous fast diffusion close to that measured experimentally in bcc-Zr. In our model at high temperatures the time interval between successive jumps is almost equal to the time of flight. The migration events will therefore influence the formation of the vacancies [fr

Computation of Phase Equilibrium and Phase Envelopes

DEFF Research Database (Denmark)

Ritschel, Tobias Kasper Skovborg; Jørgensen, John Bagterp

formulate the involved equations in terms of the fugacity coefficients. We present expressions for the first-order derivatives. Such derivatives are necessary in computationally efficient gradient-based methods for solving the vapor-liquid equilibrium equations and for computing phase envelopes. Finally, we......In this technical report, we describe the computation of phase equilibrium and phase envelopes based on expressions for the fugacity coefficients. We derive those expressions from the residual Gibbs energy. We consider 1) ideal gases and liquids modeled with correlations from the DIPPR database...... and 2) nonideal gases and liquids modeled with cubic equations of state. Next, we derive the equilibrium conditions for an isothermal-isobaric (constant temperature, constant pressure) vapor-liquid equilibrium process (PT flash), and we present a method for the computation of phase envelopes. We...

Non-Equilibrium Solidification of Undercooled Metallic Melts

Directory of Open Access Journals (Sweden)

Dieter M. Herlach

2014-06-01

Full Text Available If a liquid is undercooled below its equilibrium melting temperature an excess Gibbs free energy is created. This gives access to solidification of metastable solids under non-equilibrium conditions. In the present work, techniques of containerless processing are applied. Electromagnetic and electrostatic levitation enable to freely suspend a liquid drop of a few millimeters in diameter. Heterogeneous nucleation on container walls is completely avoided leading to large undercoolings. The freely suspended drop is accessible for direct observation of rapid solidification under conditions far away from equilibrium by applying proper diagnostic means. Nucleation of metastable crystalline phases is monitored by X-ray diffraction using synchrotron radiation during non-equilibrium solidification. While nucleation preselects the crystallographic phase, subsequent crystal growth controls the microstructure evolution. Metastable microstructures are obtained from deeply undercooled melts as supersaturated solid solutions, disordered superlattice structures of intermetallics. Nucleation and crystal growth take place by heat and mass transport. Comparative experiments in reduced gravity allow for investigations on how forced convection can be used to alter the transport processes and design materials by using undercooling and convection as process parameters.

Non-equilibrium supramolecular polymerization.

Science.gov (United States)

Sorrenti, Alessandro; Leira-Iglesias, Jorge; Markvoort, Albert J; de Greef, Tom F A; Hermans, Thomas M

2017-09-18

Supramolecular polymerization has been traditionally focused on the thermodynamic equilibrium state, where one-dimensional assemblies reside at the global minimum of the Gibbs free energy. The pathway and rate to reach the equilibrium state are irrelevant, and the resulting assemblies remain unchanged over time. In the past decade, the focus has shifted to kinetically trapped (non-dissipative non-equilibrium) structures that heavily depend on the method of preparation (i.e., pathway complexity), and where the assembly rates are of key importance. Kinetic models have greatly improved our understanding of competing pathways, and shown how to steer supramolecular polymerization in the desired direction (i.e., pathway selection). The most recent innovation in the field relies on energy or mass input that is dissipated to keep the system away from the thermodynamic equilibrium (or from other non-dissipative states). This tutorial review aims to provide the reader with a set of tools to identify different types of self-assembled states that have been explored so far. In particular, we aim to clarify the often unclear use of the term "non-equilibrium self-assembly" by subdividing systems into dissipative, and non-dissipative non-equilibrium states. Examples are given for each of the states, with a focus on non-dissipative non-equilibrium states found in one-dimensional supramolecular polymerization.

Homogeneous non-equilibrium two-phase critical flow model

International Nuclear Information System (INIS)

Schroeder, J.J.; Vuxuan, N.

1987-01-01

An important aspect of nuclear and chemical reactor safety is the ability to predict the maximum or critical mass flow rate from a break or leak in a pipe system. At the beginning of such a blowdown, if the stagnation condition of the fluid is subcooled or slightly saturated thermodynamic non-equilibrium exists in the downstream, e.g. the fluid becomes superheated to a degree determined by the liquid pressure. A simplified non-equilibrium model, explained in this report, is valid for rapidly decreasing pressure along the flow path. It presumes that fluid has to be superheated by an amount governed by physical principles before it starts to flash into steam. The flow is assumed to be homogeneous, i.e. the steam and liquid velocities are equal. An adiabatic flow calculation mode (Fanno lines) is employed to evaluate the critical flow rate for long pipes. The model is found to satisfactorily describe critical flow tests. Good agreement is obtained with the large scale Marviken tests as well as with small scale experiments. (orig.)

Effect of the fcc-hcp martensitic transition on the equation of state of solid krypton up to 140 GPa

Science.gov (United States)

Rosa, A. D.; Garbarino, G.; Briggs, R.; Svitlyk, V.; Morard, G.; Bouhifd, M. A.; Jacobs, J.; Irifune, T.; Mathon, O.; Pascarelli, S.

2018-03-01

Solid krypton (Kr) undergoes a pressure-induced martensitic phase transition from a face-centered cubic (fcc) to a hexagonal close-packed (hcp) structure. These two phases coexist in a very wide pressure domain inducing important modifications of the bulk properties of the resulting mixed phase system. Here, we report a detailed in situ x-ray diffraction and absorption study of the influence of the fcc-hcp phase transition on the compression behavior of solid krypton in an extended pressure domain up to 140 GPa. The onset of the hcp-fcc transformation was observed in this study at around 2.7 GPa and the coexistence of these two phases up to 140 GPa, the maximum investigated pressure. The appearance of the hcp phase is also evidenced by the pressure-induced broadening and splitting of the first peak in the XANES spectra. We demonstrate that the transition is driven by a continuous nucleation and intergrowth of nanometric hcp stacking faults that evolve in the fcc phase. These hcp stacking faults are unaffected by high-temperature annealing, suggesting that plastic deformation is not at their origin. The apparent small Gibbs free-energy differences between the two structures that decrease upon compression may explain the nucleation of hcp stacking faults and the large coexistence domain of fcc and hcp krypton. We observe a clear anomaly in the equation of state of the fcc solid at ˜20 GPa when the proportion of the hcp form reaches ˜20 % . We demonstrate that this anomaly is related to the difference in stiffness between the fcc and hcp phases and propose two distinct equation of states for the low and high-pressure regimes.

Toward a Multi-scale Phase Transition Kinetics Methodology: From Non-Equilibrium Statistical Mechanics to Hydrodynamics

Science.gov (United States)

Belof, Jonathan; Orlikowski, Daniel; Wu, Christine; McLaughlin, Keith

2013-06-01

Shock and ramp compression experiments are allowing us to probe condensed matter under extreme conditions where phase transitions and other non-equilibrium aspects can now be directly observed, but first principles simulation of kinetics remains a challenge. A multi-scale approach is presented here, with non-equilibrium statistical mechanical quantities calculated by molecular dynamics (MD) and then leveraged to inform a classical nucleation and growth kinetics model at the hydrodynamic scale. Of central interest is the free energy barrier for the formation of a critical nucleus, with direct NEMD presenting the challenge of relatively long timescales necessary to resolve nucleation. Rather than attempt to resolve the time-dependent nucleation sequence directly, the methodology derived here is built upon the non-equilibrium work theorem in order to bias the formation of a critical nucleus and thus construct the nucleation and growth rates. Having determined these kinetic terms from MD, a hydrodynamics implementation of Kolmogorov-Johnson-Mehl-Avrami (KJMA) kinetics and metastabilty is applied to the dynamic compressive freezing of water and compared with recent ramp compression experiments [Dolan et al., Nature (2007)] Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344.

A Comparison of the Computation Times of Thermal Equilibrium and Non-equilibrium Models of Droplet Field in a Two-Fluid Three-Field Model

Energy Technology Data Exchange (ETDEWEB)

Park, Ik Kyu; Cho, Heong Kyu; Kim, Jong Tae; Yoon, Han Young; Jeong, Jae Jun

2007-12-15

A computational model for transient, 3 dimensional 2 phase flows was developed by using 'unstructured-FVM-based, non-staggered, semi-implicit numerical scheme' considering the thermally non-equilibrium droplets. The assumption of the thermally equilibrium between liquid and droplets of previous studies was not used any more, and three energy conservation equations for vapor, liquid, liquid droplets were set up. Thus, 9 conservation equations for mass, momentum, and energy were established to simulate 2 phase flows. In this report, the governing equations and a semi-implicit numerical sheme for a transient 1 dimensional 2 phase flows was described considering the thermally non-equilibrium between liquid and liquid droplets. The comparison with the previous model considering the thermally non-equilibrium between liquid and liquid droplets was also reported.

Non-equilibrium fluctuation-induced interactions

International Nuclear Information System (INIS)

Dean, David S

2012-01-01

We discuss non-equilibrium aspects of fluctuation-induced interactions. While the equilibrium behavior of such interactions has been extensively studied and is relatively well understood, the study of these interactions out of equilibrium is relatively new. We discuss recent results on the non-equilibrium behavior of systems whose dynamics is of the dissipative stochastic type and identify a number of outstanding problems concerning non-equilibrium fluctuation-induced interactions.

Equilibrium and non-equilibrium phenomena in arcs and torches

NARCIS (Netherlands)

Mullen, van der J.J.A.M.

2000-01-01

A general treatment of non-equilibrium plasma aspects is obtained by relating transport fluxes to equilibrium restoring processes in so-called disturbed Bilateral Relations. The (non) equilibrium stage of a small microwave induced plasma serves as case study.

Non-equilibrium Economics

Directory of Open Access Journals (Sweden)

Katalin Martinás

2007-02-01

Full Text Available A microeconomic, agent based framework to dynamic economics is formulated in a materialist approach. An axiomatic foundation of a non-equilibrium microeconomics is outlined. Economic activity is modelled as transformation and transport of commodities (materials owned by the agents. Rate of transformations (production intensity, and the rate of transport (trade are defined by the agents. Economic decision rules are derived from the observed economic behaviour. The non-linear equations are solved numerically for a model economy. Numerical solutions for simple model economies suggest that the some of the results of general equilibrium economics are consequences only of the equilibrium hypothesis. We show that perfect competition of selfish agents does not guarantee the stability of economic equilibrium, but cooperativity is needed, too.

Modelling Thomson scattering for systems with non-equilibrium electron distributions

Directory of Open Access Journals (Sweden)

Chapman D.A.

2013-11-01

Full Text Available We investigate the effect of non-equilibrium electron distributions in the analysis of Thomson scattering for a range of conditions of interest to inertial confinement fusion experiments. Firstly, a generalised one-component model based on quantum statistical theory is given in the random phase approximation (RPA. The Chihara expression for electron-ion plasmas is then adapted to include the new non-equilibrium electron physics. The theoretical scattering spectra for both diffuse and dense plasmas in which non-equilibrium electron distributions are expected to arise are considered. We find that such distributions strongly influence the spectra and are hence an important consideration for accurately determining the plasma conditions.

Choking flow modeling with mechanical and thermal non-equilibrium

Energy Technology Data Exchange (ETDEWEB)

Yoon, H.J.; Ishii, M.; Revankar, S.T. [School of Nuclear Engineering, Purdue University, West Lafayette, IN 47907 (United States)

2006-01-15

The mechanistic model, which considers the mechanical and thermal non-equilibrium, is described for two-phase choking flow. The choking mass flux is obtained from the momentum equation with the definition of choking. The key parameter for the mechanical non-equilibrium is a slip ratio. The dependent parameters for the slip ratio are identified. In this research, the slip ratio which is defined in the drift flux model is used to identify the impact parameters on the slip ratio. Because the slip ratio in the drift flux model is related to the distribution parameter and drift velocity, the adequate correlations depending on the flow regime are introduced in this study. For the thermal non-equilibrium, the model is developed with bubble conduction time and Bernoulli choking model. In case of highly subcooled water compared to the inlet pressure, the Bernoulli choking model using the pressure undershoot is used because there is no bubble generation in the test section. When the phase change happens inside the test section, two-phase choking model with relaxation time calculates the choking mass flux. According to the comparison of model prediction with experimental data shows good agreement. The developed model shows good prediction in both low and high pressure ranges. (author)

High temperature series expansions with a multiple-exchange Hamiltonian for the bcc and hcp phases of solid 3He

International Nuclear Information System (INIS)

Roger, M.; Suaudeau, E.; Bernier, M.E.R.

1987-08-01

High temperature series expansions with a multiple-exchange Hamiltonian are performed to fourth order in arbitrary magnetic field for both phases of solid 3 He. The susceptibility series are analysed with Pade approximants and compared with recent experimental results. For the hcp phase we estimate the ferromagnetic ordering temperature from susceptibility series and discuss the influence of four-particle exchange in lowering the transition

Phase coexistence in thin liquid films stabilized by colloidal particles: equilibrium and non-equilibrium properties

International Nuclear Information System (INIS)

Blawzdziewicz, J.; Wajnryb, E.

2005-01-01

Phase equilibria between regions of different thickness in thin liquid films stabilized by colloidal particles are investigated using a quasi-two-dimensional thermodynamic formalism. Appropriate equilibrium conditions for the film tension, normal pressure, and chemical potential of the particles in the film are formulated, and it is shown that the relaxation of these parameters occurs consecutively on three distinct time scales. Film stratification is described quantitatively for a hard-sphere suspension using a Monte-Carlo method to evaluate thermodynamic equations of state. Coexisting phases are determined for systems in constrained- and full-equilibrium states that correspond to different stages of film relaxation. We also evaluated the effective viscosity coefficients for two-dimensional compressional and shear flows of a film and the self and collective mobility coefficients of the stabilizing particles. The hydrodynamic calculations were performed using a multiple-reflection representation of Stokes flow between two free surfaces. In this approach, the particle-laden film is equivalent to a periodic system of spheres with a unit cell that is much smaller in the transverse direction than in the lateral direction. (author)

Optimization of two-phase R600a ejector geometries using a non-equilibrium CFD model

International Nuclear Information System (INIS)

Lee, Moon Soo; Lee, Hoseong; Hwang, Yunho; Radermacher, Reinhard; Jeong, Hee-Moon

2016-01-01

Highlights: • Empirical mass transfer coefficient correlation is built based on Weber number. • Developed model is validated in terms of the e and DP. • A set of Pareto solutions is obtained from MOGA based OAAO method. • DP is improved up to 10,379 Pa with the same e of the baseline. • e is enhanced up to 0.782 with the same DP of the baseline case. - Abstract: A vapor compression cycle, which is typically utilized for the heat pump, air conditioning and refrigeration systems, has inherent thermodynamic losses associated with expansion and compression processes. To minimize these losses and improve the energy efficiency of the vapor compression cycle, an ejector can be applied. However, due to the occurrence of complex physics i.e., non-equilibrium flashing compressible flow in the nozzle with possible shock interactions, it has not been feasible to model or optimize the design of a two-phase ejector. In this study, a homogeneous, non-equilibrium, two-phase flow computational fluid dynamics (CFD) model in a commercial code is used with an in-house empirical correlation for the mass transfer coefficient and real gas properties to perform a geometric optimization of a two-phase ejector. The model is first validated with experimental data of an ejector with R600a as the working fluid. After that, the design parameters of the ejector are optimized using multi-objective genetic algorithm (MOGA) based online approximation-assisted optimization (OAAO) approaches to find the maximum performance.

Structural and magnetic properties of hcp and fcc Ni nanoparticles

International Nuclear Information System (INIS)

Gong, J.; Wang, L.L.; Liu, Y.; Yang, J.H.; Zong, Z.G.

2008-01-01

The face-centered-cubic (fcc) and hexagonal-close-packed (hcp) Ni nanoparticles were synthesized with citrate by sol-gel method and heat-treating technique. The structure, morphology and magnetic properties of the samples were characterized using X-ray diffraction (XRD), transmission electron microscopy (TEM), and vibrating sample magnetometer (VSM). Our XRD and TEM results suggested that hcp Ni nanoparticles were successfully synthesized when the heating temperature reaches 300 deg. C. With a further increase in temperature to 400 deg. C, a temperature-induced phase transformation of hcp to fcc was observed. Moreover, the VSM results demonstrated the existence of ferromagnetic behavior in the synthesized fcc and hcp Ni nanoparticles. Nevertheless, the magnetic measurement suggested that the magnetic properties in hcp nanoparticles is probably the sum of two contributions: superparamagnetic and ferromagnetic one. The unsaturated magnetization is much smaller than 47.6 emu/g for the fcc nanoparticles obtained at 400 deg. C and 55 emu/g for the bulk material. It was also found that changes of the stress, grain size and crystal structure during heat-treating have significant influences on the magnetic properties of the Ni nanoparticles

Non-equilibrium coherence dynamics in one-dimensional Bose gases.

Science.gov (United States)

Hofferberth, S; Lesanovsky, I; Fischer, B; Schumm, T; Schmiedmayer, J

2007-09-20

Low-dimensional systems provide beautiful examples of many-body quantum physics. For one-dimensional (1D) systems, the Luttinger liquid approach provides insight into universal properties. Much is known of the equilibrium state, both in the weakly and strongly interacting regimes. However, it remains a challenge to probe the dynamics by which this equilibrium state is reached. Here we present a direct experimental study of the coherence dynamics in both isolated and coupled degenerate 1D Bose gases. Dynamic splitting is used to create two 1D systems in a phase coherent state. The time evolution of the coherence is revealed through local phase shifts of the subsequently observed interference patterns. Completely isolated 1D Bose gases are observed to exhibit universal sub-exponential coherence decay, in excellent agreement with recent predictions. For two coupled 1D Bose gases, the coherence factor is observed to approach a non-zero equilibrium value, as predicted by a Bogoliubov approach. This coupled-system decay to finite coherence is the matter wave equivalent of phase-locking two lasers by injection. The non-equilibrium dynamics of superfluids has an important role in a wide range of physical systems, such as superconductors, quantum Hall systems, superfluid helium and spin systems. Our experiments studying coherence dynamics show that 1D Bose gases are ideally suited for investigating this class of phenomena.

Phase equilibrium condition of marine carbon dioxide hydrate

International Nuclear Information System (INIS)

Sun, Shi-Cai; Liu, Chang-Ling; Ye, Yu-Guang

2013-01-01

Highlights: ► CO 2 hydrate phase equilibrium was studied in simulated marine sediments. ► CO 2 hydrate equilibrium temperature in NaCl and submarine pore water was depressed. ► Coarse-grained silica sand does not affect CO 2 hydrate phase equilibrium. ► The relationship between equilibrium temperature and freezing point was discussed. - Abstract: The phase equilibrium of ocean carbon dioxide hydrate should be understood for ocean storage of carbon dioxide. In this paper, the isochoric multi-step heating dissociation method was employed to investigate the phase equilibrium of carbon dioxide hydrate in a variety of systems (NaCl solution, submarine pore water, silica sand + NaCl solution mixture). The experimental results show that the depression in the phase equilibrium temperature of carbon dioxide hydrate in NaCl solution is caused mainly by Cl − ion. The relationship between the equilibrium temperature and freezing point in NaCl solution was discussed. The phase equilibrium temperature of carbon dioxide hydrate in submarine pore water is shifted by −1.1 K to lower temperature region than that in pure water. However, the phase equilibrium temperature of carbon dioxide hydrate in mixture samples of coarsed-grained silica sand and NaCl solution is in agreement with that in NaCl solution with corresponding concentrations. The relationship between the equilibrium temperature and freezing point in mixture samples was also discussed.

Premelting hcp to bcc Transition in Beryllium

Science.gov (United States)

Lu, Y.; Sun, T.; Zhang, Ping; Zhang, P.; Zhang, D.-B.; Wentzcovitch, R. M.

2017-04-01

Beryllium (Be) is an important material with wide applications ranging from aerospace components to x-ray equipment. Yet a precise understanding of its phase diagram remains elusive. We have investigated the phase stability of Be using a recently developed hybrid free energy computation method that accounts for anharmonic effects by invoking phonon quasiparticles. We find that the hcp → bcc transition occurs near the melting curve at 0 materials.

Thermodynamic chemical energy transfer mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium chemical reactions

International Nuclear Information System (INIS)

Roh, Heui-Seol

2015-01-01

Chemical energy transfer mechanisms at finite temperature are explored by a chemical energy transfer theory which is capable of investigating various chemical mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium. Gibbs energy fluxes are obtained as a function of chemical potential, time, and displacement. Diffusion, convection, internal convection, and internal equilibrium chemical energy fluxes are demonstrated. The theory reveals that there are chemical energy flux gaps and broken discrete symmetries at the activation chemical potential, time, and displacement. The statistical, thermodynamic theory is the unification of diffusion and internal convection chemical reactions which reduces to the non-equilibrium generalization beyond the quasi-equilibrium theories of migration and diffusion processes. The relationship between kinetic theories of chemical and electrochemical reactions is also explored. The theory is applied to explore non-equilibrium chemical reactions as an illustration. Three variable separation constants indicate particle number constants and play key roles in describing the distinct chemical reaction mechanisms. The kinetics of chemical energy transfer accounts for the four control mechanisms of chemical reactions such as activation, concentration, transition, and film chemical reactions. - Highlights: • Chemical energy transfer theory is proposed for non-, quasi-, and equilibrium. • Gibbs energy fluxes are expressed by chemical potential, time, and displacement. • Relationship between chemical and electrochemical reactions is discussed. • Theory is applied to explore nonequilibrium energy transfer in chemical reactions. • Kinetics of non-equilibrium chemical reactions shows the four control mechanisms

Non-equilibrium coherence dynamics in one-dimensional Bose gases

DEFF Research Database (Denmark)

Hofferberth, S.; Lesanovsky, Igor; Fischer, B.

2007-01-01

Low-dimensional systems provide beautiful examples of many-body quantum physics. For one-dimensional (1D) systems, the Luttinger liquid approach provides insight into universal properties. Much is known of the equilibrium state, both in the weakly and strongly interacting regimes. However......, the coherence factor is observed to approach a non-zero equilibrium value, as predicted by a Bogoliubov approach. This coupled-system decay to finite coherence is the matter wave equivalent of phase-locking two lasers by injection. The non-equilibrium dynamics of superfluids has an important role in a wide...... range of physical systems, such as superconductors, quantum Hall systems, superfluid helium and spin systems. Our experiments studying coherence dynamics show that 1D Bose gases are ideally suited for investigating this class of phenomena....

Diffraction evidence for an FCC in equilibrium HCP transformation in ytterbium

International Nuclear Information System (INIS)

Kayser, F.X.

1971-04-01

X-ray powder patterns obtained from polycrystalline wires of high-purity Yb in several heat treated conditions have demonstrated (i) the existence of a martensitic transformation, β-Yb (fcc) reversible α-Yb(hcp) and (ii) that the hexagonal close-packed structure is the thermodynamically stable form of Yb at temperatures below approximately 270 0 K. Precision lattice parameters determined for both polymorphs at room temperature indicate the fractional volume change on the transformation to be 0.0091, a magnitude that is consistent with the belief that α-Yb is divalent. This can be regarded as a stacking fault transformation, and one wherein the preponderance of the volume change is accommodated by displacements normal to the habit plane

On the definition of equilibrium and non-equilibrium states in dynamical systems

OpenAIRE

Akimoto, Takuma

2008-01-01

We propose a definition of equilibrium and non-equilibrium states in dynamical systems on the basis of the time average. We show numerically that there exists a non-equilibrium non-stationary state in the coupled modified Bernoulli map lattice.

Non equilibrium atomic processes and plasma spectroscopy

International Nuclear Information System (INIS)

Kato, Takako

2003-01-01

Along with the technical progress in plasma spectroscopy, non equilibrium ionization processes have been recently observed. We study non local thermodynamic equilibrium and non ionization equilibrium for various kinds of plasmas. Specifically we discuss non equilibrium atomic processes in magnetically confined plasmas, solar flares and laser produced plasmas using a collisional radiative model based on plasma spectroscopic data. (author)

Pre-melting hcp to bcc Transition in Beryllium

OpenAIRE

Lu, Y.; Sun, T.; Zhang, Ping.; Zhang, P.; Zhang, D. -B.; Wentzcovitch, R. M.

2017-01-01

Beryllium (Be) is an important material with wide applications ranging from aerospace components to X-ray equipments. Yet a precise understanding of its phase diagram remains elusive. We have investigated the phase stability of Be using a recently developed hybrid free energy computation method that accounts for anharmonic effects by invoking phonon quasiparticles. We find that the hcp to bcc transition occurs near the melting curve at 0

Modeling two-phase flow in a micro-model with local thermal non-equilibrium on the Darcy scale

NARCIS (Netherlands)

Nuske, Philipp; Ronneberger, Olaf; Karadimitriou, Nikolaos K.; Helmig, Rainer; Hassanizadeh, S. Majid

2015-01-01

Loosening local equilibrium assumptions in two-phase flow in porous media gives rise to new, unknown variables. More specifically, when loosening the local thermal equilibrium assumption, one has to describe the heat transfer between multiple phases, present at the same mathematical point. In this

Physical phenomena in a low-temperature non-equilibrium plasma and in MHD generators with non-equilibrium conductivity

International Nuclear Information System (INIS)

Velikhov, E.P.; Golubev, V.S.; Dykhne, A.M.

1976-01-01

The paper assesses the position in 1975 of theoretical and experimental work on the physics of a magnetohydrodynamic generator with non-equilibrium plasma conductivity. This research started at the beginning of the 1960s; as work on the properties of thermally non-equilibrium plasma in magnetic fields and also in MHD generator ducts progressed, a number of phenomena were discovered and investigated that had either been unknown in plasma physics or had remained uninvestigated until that time: ionization instability and ionization turbulence of plasma in a magnetic field, acoustic instability of a plasma with anisotropic conductivity, the non-equilibrium ionization wave and the energy balance of a non-equilibrium plasma. At the same time, it was discovered what physical requirements an MHD generator with non-equilibrium conductivity must satisfy to achieve high efficiency in converting the thermal or kinetic energy of the gas flow into electric energy. The experiments on MHD power generation with thermally non-equilibrium plasma carried out up to 1975 indicated that it should be possible to achieve conversion efficiencies of up to 20-30%. (author)

Non-equilibrium spectroscopy of high-Tc superconductors

International Nuclear Information System (INIS)

Krasnov, V M

2009-01-01

In superconductors, recombination of two non-equilibrium quasiparticles into a Cooper pair results in emission of excitation that mediates superconductivity. This is the basis of the proposed new type of 'non-equilibrium' spectroscopy of high T c superconductors, which may open a possibility for direct and unambiguous determination of the coupling mechanism of high T c superconductivity. In case of low T c superconductors, the feasibility of such the non-equilibrium spectroscopy was demonstrated in classical phonon generation-detection experiments almost four decades ago. Recently it was demonstrated that a similar technique can be used for high T c superconductors, using natural intrinsic Josephson junctions both for injection of non-equilibrium quasiparticles and for detection of the non-equilibrium radiation. Here I analyze theoretically non-equilibrium phenomena in intrinsic Josephson junctions. It is shown that extreme non-equilibrium state can be achieved at bias equal to integer number of the gap voltage, which can lead to laser-like emission from the stack. I argue that identification of the boson type, constituting this non-equilibrium radiation would unambiguously reveal the coupling mechanism of high Tc superconductors.

Equilibrium and non-equilibrium metal-ceramic interfaces

International Nuclear Information System (INIS)

Gao, Y.; Merkle, K.L.

1992-01-01

Metal-ceramic interfaces in thermodynamic equilibrium (Au/ZrO 2 ) and non-equilibrium (Au/MgO) have been studied by TEM and HREM. In the Au/ZrO 2 system, ZrO 2 precipitates formed by internal oxidation of a 7%Zr-Au alloy show a cubic ZrO 2 phase. It appears that formation of the cubic ZrO 2 is facilitated by alignment with the Au matrix. Most of the ZrO 2 precipitates have a perfect cube-on-cube orientation relationship with the Au matrix. The large number of interfacial steps observed in a short-time annealing experiment indicate that the precipitates are formed by the ledge growth mechanism. The lowest interfacial energy is indicated by the dominance of closed-packed [111] Au/ZrO 2 interfaces. In the Au/MgO system, composite films with small MgO smoke particles embedded in a Au matrix were prepared by a thin film technique. HREM observations show that most of the Au/MgO interfaces have a strong tendency to maintain a dense lattice structure across the interfaces irrespective of whether the interfaces are incoherent or semi-coherent. This paper reports that this indicates that there may be a relatively strong bond between MgO and Au

Two-phase, mass-transport model for direct methanol fuel cells with effect of non-equilibrium evaporation and condensation

Science.gov (United States)

Yang, W. W.; Zhao, T. S.

A two-phase, mass-transport model for liquid-feed direct methanol fuel cells (DMFCs) is developed by taking into account the effect of non-equilibrium evaporation and condensation of methanol and water. The comparison between the present model and other models indicates that the present model yields more reasonable predictions of cell performance. Particularly, it is shown that the models that invoke a thermodynamic-equilibrium assumption between phases will overestimate mass-transport rates of methanol and water, thereby resulting in an inaccurate prediction of cell performance. The parametric study using the present model reveals that the gas coverage at the flow channel-diffusion-layer interface is directly related to the gas-void fraction inside the anode porous region; increasing the gas-void fraction will increase the mass-transfer resistance of methanol and thus lower cell performance. The effects of the geometric dimensions of the cell structure, such as channel width and rib width, on cell performance are also investigated with the model developed in this work.

What is the real role of the equilibrium phase in abdominal computed tomography?

Energy Technology Data Exchange (ETDEWEB)

Salvadori, Priscila Silveira [Universidade Federal de Sao Paulo (EPM-Unifesp), Sao Paulo, SP (Brazil). Escola Paulista de Medicina; Costa, Danilo Manuel Cerqueira; Romano, Ricardo Francisco Tavares; Galvao, Breno Vitor Tomaz; Monjardim, Rodrigo da Fonseca; Bretas, Elisa Almeida Sathler; Rios, Lucas Torres; Shigueoka, David Carlos; Caldana, Rogerio Pedreschi; D' Ippolito, Giuseppe, E-mail: giuseppe_dr@uol.com.br [Universidade Federal de Sao Paulo (EPM-Unifesp), Sao Paulo, SP (Brazil). Escola Paulista de Medicina. Department of Diagnostic Imaging

2013-03-15

Objective: To evaluate the role of the equilibrium phase in abdominal computed tomography. Materials and Methods: A retrospective, cross-sectional, observational study reviewed 219 consecutive contrast-enhanced abdominal computed tomography images acquired in a three-month period, for different clinical indications. For each study, two reports were issued - one based on the initial analysis of non-contrast-enhanced, arterial and portal phases only (first analysis), and a second reading of these phases added to the equilibrium phase (second analysis). At the end of both readings, differences between primary and secondary diagnoses were pointed out and recorded, in order to measure the impact of suppressing the equilibrium phase on the clinical outcome for each of the patients. The extension of the exact Fisher's test was utilized to evaluate the changes in the primary diagnosis (p < 0.05 as significant). Results: Among the 219 cases reviewed, the absence of the equilibrium phase determined change in the primary diagnosis in only one case (0.46%; p > 0.999). As regards secondary diagnoses, changes after the second analysis were observed in five cases (2.3%). Conclusion: For clinical scenarios such as cancer staging, acute abdomen and investigation for abdominal collections, the equilibrium phase is dispensable and does not offer any significant diagnostic contribution. (author)

Phase diagram and structural evolution of tin/indium (Sn/In) nanosolder particles: from a non-equilibrium state to an equilibrium state.

Science.gov (United States)

Shu, Yang; Ando, Teiichi; Yin, Qiyue; Zhou, Guangwen; Gu, Zhiyong

2017-08-31

A binary system of tin/indium (Sn/In) in the form of nanoparticles was investigated for phase transitions and structural evolution at different temperatures and compositions. The Sn/In nanosolder particles in the composition range of 24-72 wt% In were synthesized by a surfactant-assisted chemical reduction method under ambient conditions. The morphology and microstructure of the as-synthesized nanoparticles were analyzed by scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED) and X-ray diffraction (XRD). HRTEM and SAED identified InSn 4 and In, with some Sn being detected by XRD, but no In 3 Sn was observed. The differential scanning calorimetry (DSC) thermographs of the as-synthesized nanoparticles exhibited an endothermic peak at around 116 °C, which is indicative of the metastable eutectic melting of InSn 4 and In. When the nanosolders were subjected to heat treatment at 50-225 °C, the equilibrium phase In 3 Sn appeared while Sn disappeared. The equilibrium state was effectively attained at 225 °C. A Tammann plot of the DSC data of the as-synthesized nanoparticles indicated that the metastable eutectic composition is about 62% In, while that of the DSC data of the 225 °C heat-treated nanoparticles yielded a eutectic composition of 54% In, which confirmed the attainment of the equilibrium state at 225 °C. The phase boundaries estimated from the DSC data of heat-treated Sn/In nanosolder particles matched well with those in the established Sn-In equilibrium phase diagram. The phase transition behavior of Sn/In nanosolders leads to a new understanding of binary alloy particles at the nanoscale, and provides important information for their low temperature soldering processing and applications.

Cosmological QCD phase transition in steady non-equilibrium dissipative Hořava–Lifshitz early universe

International Nuclear Information System (INIS)

Khodadi, M.; Sepangi, H.R.

2014-01-01

We study the phase transition from quark–gluon plasma to hadrons in the early universe in the context of non-equilibrium thermodynamics. According to the standard model of cosmology, a phase transition associated with chiral symmetry breaking after the electro-weak transition has occurred when the universe was about 1–10 μs old. We focus attention on such a phase transition in the presence of a viscous relativistic cosmological background fluid in the framework of non-detailed balance Hořava–Lifshitz cosmology within an effective model of QCD. We consider a flat Friedmann–Robertson–Walker universe filled with a non-causal and a causal bulk viscous cosmological fluid respectively and investigate the effects of the running coupling constants of Hořava–Lifshitz gravity, λ, on the evolution of the physical quantities relevant to a description of the early universe, namely, the temperature T, scale factor a, deceleration parameter q and dimensionless ratio of the bulk viscosity coefficient to entropy density (ξ)/s . We assume that the bulk viscosity cosmological background fluid obeys the evolution equation of the steady truncated (Eckart) and full version of the Israel–Stewart fluid, respectively. -- Highlights: •In this paper we have studied quark–hadron phase transition in the early universe in the context of the Hořava–Lifshitz model. •We use a flat FRW universe with the bulk viscosity cosmological background fluid obeying the evolution equation of the steady truncated (Eckart) and full version of the Israel–Stewart fluid, respectively

Equilibrium and non-equilibrium dynamics simultaneously operate in the Galápagos islands.

Science.gov (United States)

Valente, Luis M; Phillimore, Albert B; Etienne, Rampal S

2015-08-01

Island biotas emerge from the interplay between colonisation, speciation and extinction and are often the scene of spectacular adaptive radiations. A common assumption is that insular diversity is at a dynamic equilibrium, but for remote islands, such as Hawaii or Galápagos, this idea remains untested. Here, we reconstruct the temporal accumulation of terrestrial bird species of the Galápagos using a novel phylogenetic method that estimates rates of biota assembly for an entire community. We show that species richness on the archipelago is in an ascending phase and does not tend towards equilibrium. The majority of the avifauna diversifies at a slow rate, without detectable ecological limits. However, Darwin's finches form an exception: they rapidly reach a carrying capacity and subsequently follow a coalescent-like diversification process. Together, these results suggest that avian diversity of remote islands is rising, and challenge the mutual exclusivity of the non-equilibrium and equilibrium ecological paradigms. © 2015 The Authors Ecology Letters published by John Wiley & Sons Ltd and CNRS.

Non-equilibrium dynamics from RPMD and CMD.

Science.gov (United States)

Welsch, Ralph; Song, Kai; Shi, Qiang; Althorpe, Stuart C; Miller, Thomas F

2016-11-28

We investigate the calculation of approximate non-equilibrium quantum time correlation functions (TCFs) using two popular path-integral-based molecular dynamics methods, ring-polymer molecular dynamics (RPMD) and centroid molecular dynamics (CMD). It is shown that for the cases of a sudden vertical excitation and an initial momentum impulse, both RPMD and CMD yield non-equilibrium TCFs for linear operators that are exact for high temperatures, in the t = 0 limit, and for harmonic potentials; the subset of these conditions that are preserved for non-equilibrium TCFs of non-linear operators is also discussed. Furthermore, it is shown that for these non-equilibrium initial conditions, both methods retain the connection to Matsubara dynamics that has previously been established for equilibrium initial conditions. Comparison of non-equilibrium TCFs from RPMD and CMD to Matsubara dynamics at short times reveals the orders in time to which the methods agree. Specifically, for the position-autocorrelation function associated with sudden vertical excitation, RPMD and CMD agree with Matsubara dynamics up to O(t 4 ) and O(t 1 ), respectively; for the position-autocorrelation function associated with an initial momentum impulse, RPMD and CMD agree with Matsubara dynamics up to O(t 5 ) and O(t 2 ), respectively. Numerical tests using model potentials for a wide range of non-equilibrium initial conditions show that RPMD and CMD yield non-equilibrium TCFs with an accuracy that is comparable to that for equilibrium TCFs. RPMD is also used to investigate excited-state proton transfer in a system-bath model, and it is compared to numerically exact calculations performed using a recently developed version of the Liouville space hierarchical equation of motion approach; again, similar accuracy is observed for non-equilibrium and equilibrium initial conditions.

Thermal non-equilibrium in porous medium adjacent to vertical plate: ANN approach

Science.gov (United States)

Ahmed, N. J. Salman; Ahamed, K. S. Nazim; Al-Rashed, Abdullah A. A. A.; Kamangar, Sarfaraz; Athani, Abdulgaphur

2018-05-01

Thermal non-equilibrium in porous medium is a condition that refers to temperature discrepancy in solid matrix and fluid of porous medium. This type of flow is complex flow requiring complex set of partial differential equations that govern the flow behavior. The current work is undertaken to predict the thermal non-equilibrium behavior of porous medium adjacent to vertical plate using artificial neural network. A set of neurons in 3 layers are trained to predict the heat transfer characteristics. It is found that the thermal non-equilibrium heat transfer behavior in terms of Nusselt number of fluid as well as solid phase can be predicted accurately by using well-trained neural network.

A Local Probe for Universal Non-equilibrium Dynamics

Science.gov (United States)

2015-06-01

shown are polarizing beam splitters . About 700µW are superimposed with a reference laser on a glass plate and coupled into an optical fiber to detect...A Local Probe for Universal Non -equilibrium Dynamics We report on the results obtained across a nine-month ARO-sponsored project, whose purpose was...to implement a local probe for a gas of ultracold atoms. We used a phase plate with a spiral phase gradient to create a hollow-core laser beam . This

Dynamical Cooper pairing in non-equilibrium electron-phonon systems

Energy Technology Data Exchange (ETDEWEB)

Knap, Michael [Technical University of Munich (Germany); Harvard University (United States); Babadi, Mehrtash; Refael, Gil [Caltech (United States); Martin, Ivar [Argonne National Laboratory (United States); Demler, Eugene [Harvard University (United States)

2016-07-01

Ultrafast laser pulses have been used to manipulate complex quantum materials and to induce dynamical phase transitions. One of the most striking examples is the transient enhancement of superconductivity in several classes of materials upon irradiating them with high intensity pulses of terahertz light. Motivated by these experiments we analyze the Cooper pairing instabilities in non-equilibrium electron-phonon systems. We demonstrate that the light induced non-equilibrium state of phonons results in a simultaneous increase of the superconducting coupling constant and the electron scattering. We analyze the competition between these effects and show that in a broad range of parameters the dynamic enhancement of Cooper pair formation dominates over the increase in the scattering rate. This opens the possibility of transient light induced superconductivity at temperatures that are considerably higher than the equilibrium transition temperatures. Our results pave new pathways for engineering high-temperature light-induced superconducting states.

The mechanism of bcc α′ nucleation in single hcp ε laths in the fcc γ → hcp ε → bcc α′ martensitic phase transformation

International Nuclear Information System (INIS)

Yang, Xu-Sheng; Sun, Sheng; Zhang, Tong-Yi

2015-01-01

High Resolution Transmission Electron Microscopy (HRTEM) and Molecular Dynamics (MD) simulations were conducted here to study the plastic deformation induced γ (fcc) → ε (hcp) → α′ (bcc) martensitic transformation in 304 stainless steels for the α′ nucleation from single hcp-ε laths. Results elucidate that the underlying microscopic mechanism for the α′ nucleation from single hcp-ε laths obeys the Bogers–Burgers–Olson–Cohen “3T/8–T/3” model. In particular, the atomic-scale observations clearly show the Kurdyumov–Sachs (K–S) lattice orientation relation (OR) and Pitsch OR at the γ/α′ interfaces, the lattice rotation inside an α′ martensitic inclusion, the transition lattice and the reverse shear-shuffling induced continuous lattice elastic deformation at the diffuse ε/α′ interface, which caters the 3T/8 and T/3 shears and sheds atomic process insight into the mechanism of the martensitic transformation

Simulation and experimental investigation of mechanical and thermal non-equilibrium effect on choking flow at low pressure

International Nuclear Information System (INIS)

Yoon, H.J.; Ishii, M.; Revankar, S.T.

2004-01-01

The prediction of two-phase choking flow at low pressure (<1MPa) is much more difficult than at relatively higher pressure due to the large density ratio and relatively large thermal and mechanical non-equilibrium between the phases. At low pressure currently available choking flow models are not reliable and satisfactory. In view of this, separate effect tests were conducted to systematically investigate the effects of mechanical and thermal non-equilibrium on the two-phase choking flow in a pipe. The systematic studies is not available in literature, therefore no clear understanding of these effects has been attained until now. A scaled integral facility called PUMA was used for these tests with specific boundary condition with several unique in-;line instruments. The mechanical non-equilibrium effect was studied with air-water choking flow. Subcooled water two-phase choking flow was studied to identify the effects of mechanical and thermal non-equilibrium. A typical nozzle and orifice were used as the choking flow section to evaluate the degree of non-equilibrium due to geometry. The slip ratio, which is a key parameter to express the mechanical non-equilibrium, is obtained upstream of the choking section in the air-water test. The measured choking mass flux for the nozzle was higher than the orifice at low flow quality (<0.05) for the same upstream flow quality indicating that there is a strong mechanical non-equilibrium at the choking plane. The thermal non-equilibrium effect was very strong at low pressure, however, no major influence of the geometry on this effect was observed. Experimental data were compared with RELAP5/MOD3.2.1.2, MOD3.3 beta and TRAC-M code predictions. The code predictions in general were not in agreement with the air-water choking flow test data. This indicated that the mechanical non-equilibrium effects were not properly modeled in the codes. The test data for subcooled water showed moderate decrease of choking mass flux with decrease

The nature of the continuous non-equilibrium phase transition of Axelrod's model

Science.gov (United States)

Peres, Lucas R.; Fontanari, José F.

2015-09-01

Axelrod's model in the square lattice with nearest-neighbors interactions exhibits culturally homogeneous as well as culturally fragmented absorbing configurations. In the case in which the agents are characterized by F = 2 cultural features and each feature assumes k states drawn from a Poisson distribution of parameter q, these regimes are separated by a continuous transition at qc = 3.10 +/- 0.02 . Using Monte Carlo simulations and finite-size scaling we show that the mean density of cultural domains μ is an order parameter of the model that vanishes as μ ∼ (q - q_c)^β with β = 0.67 +/- 0.01 at the critical point. In addition, for the correlation length critical exponent we find ν = 1.63 +/- 0.04 and for Fisher's exponent, τ = 1.76 +/- 0.01 . This set of critical exponents places the continuous phase transition of Axelrod's model apart from the known universality classes of non-equilibrium lattice models.

Equilibrium Transitions from Non Renewable Energy to Renewable Energy under Capacity Constraints

OpenAIRE

Amigues, Jean-Pierre; Ayong Le Kama, Alain; Moreaux, Michel

2013-01-01

We study the transition between non-renewable and renewable energy sources with adjustment costs over the production capacity of renewable energy. Assuming constant variable marginal costs for both energy sources, convex adjustment costs and a more expensive renewable energy, we show the following. With sufficiently abundant non-renewable energy endowments, the dynamic equilibrium path is composed of a first time phase of only non-renewable energy use followed by a transition phase substituti...

Nonideal plasmas as non-equilibrium media

International Nuclear Information System (INIS)

Morozov, I V; Norman, G E; Valuev, A A; Valuev, I A

2003-01-01

Various aspects of the collective behaviour of non-equilibrium nonideal plasmas are studied. The relaxation of kinetic energy to the equilibrium state is simulated by the molecular dynamics (MD) method for two-component non-degenerate strongly non-equilibrium plasmas. The initial non-exponential stage, its duration and the subsequent exponential stage of the relaxation process are studied for a wide range of ion charge, nonideality parameter and ion mass. A simulation model of the nonideal plasma excited by an electron beam is proposed. An approach is developed to calculate the dynamic structure factor in non-stationary conditions. Instability increment is obtained from MD simulations

A simple and rational numerical method of two-phase flow with volume-junction model. 2. The numerical method for general condition of two-phase flow in non-equilibrium states

International Nuclear Information System (INIS)

Okazaki, Motoaki

1997-11-01

In the previous report, the usefulness of a new numerical method to achieve a rigorous numerical calculation using a simple explicit method with the volume-junction model was presented with the verification calculation for the depressurization of a saturated two-phase mixture. In this report, on the basis of solution method above, a numerical method for general condition of two-phase flow in non-equilibrium states is presented. In general condition of two-phase flow, the combinations of saturated and non-saturated conditions of each phase are considered in the each flow of volume and junction. Numerical evaluation programs are separately prepared for each combination of flow condition. Several numerical calculations of various kinds of non-equilibrium two-phase flow are made to examine the validity of the numerical method. Calculated results showed that the thermodynamic states obtained in different solution schemes were consistent with each other. In the first scheme, the states are determined by using the steam table as a function of pressure and specific enthalpy which are obtained as the solutions of simultaneous equations. In the second scheme, density and specific enthalpy of each phase are directly calculated by using conservation equations of mass and enthalpy of each phase, respectively. Further, no accumulation of error in mass and energy was found. As for the specific enthalpy, two cases of using energy equations for the volume are examined. The first case uses total energy conservation equation and the second case uses the type of the first law of thermodynamics. The results of both cases agreed well. (author)

Non-equilibrium dog-flea model

Science.gov (United States)

Ackerson, Bruce J.

2017-11-01

We develop the open dog-flea model to serve as a check of proposed non-equilibrium theories of statistical mechanics. The model is developed in detail. Then it is applied to four recent models for non-equilibrium statistical mechanics. Comparison of the dog-flea solution with these different models allows checking claims and giving a concrete example of the theoretical models.

Aerospace Applications of Non-Equilibrium Plasma

Science.gov (United States)

Blankson, Isaiah M.

2016-01-01

Nonequilibrium plasma/non-thermal plasma/cold plasmas are being used in a wide range of new applications in aeronautics, active flow control, heat transfer reduction, plasma-assisted ignition and combustion, noise suppression, and power generation. Industrial applications may be found in pollution control, materials surface treatment, and water purification. In order for these plasma processes to become practical, efficient means of ionization are necessary. A primary challenge for these applications is to create a desired non-equilibrium plasma in air by preventing the discharge from transitioning into an arc. Of particular interest is the impact on simulations and experimental data with and without detailed consideration of non-equilibrium effects, and the consequences of neglecting non-equilibrium. This presentation will provide an assessment of the presence and influence of non-equilibrium phenomena for various aerospace needs and applications. Specific examples to be considered will include the forward energy deposition of laser-induced non-equilibrium plasmoids for sonic boom mitigation, weakly ionized flows obtained from pulsed nanosecond discharges for an annular Hall type MHD generator duct for turbojet energy bypass, and fundamental mechanisms affecting the design and operation of novel plasma-assisted reactive systems in dielectric liquids (water purification, in-pipe modification of fuels, etc.).

Non-equilibrium versus equilibrium emission of complex fragments from hot nuclei

International Nuclear Information System (INIS)

Viola, V.E.; Kwiatkowski, K.; Yennello, S.; Fields, D.E.

1989-01-01

The relative contributions of equilibrium and non-equilibrium mechanisms for intermediate-mass fragment emission have been deduced for Z=3-14 fragments formed in 3 He- and 14 N-induced reactions on Ag and Au targets. Complete inclusive excitation function measurements have been performed for 3 He projectiles from E/A=67 to 1,200 MeV and for 14 N from E/A=20 to 50 MeV. The data are consistent with a picture in which equilibrated emission is important at the lowest energies, but with increasing bombarding energy the cross sections are increasingly dominated by non-equilibrium processes. Non-equilibrium emission is also shown to be favored for light fragments relative to heavy fragments. These results are supported by coincidence studies of intermediate-mass fragments tagged by linear momentum transfer measurements

Interactions between coherent twin boundaries and phase transition of iron under dynamic loading and unloading

Science.gov (United States)

Wang, Kun; Chen, Jun; Zhang, Xueyang; Zhu, Wenjun

2017-09-01

Phase transitions and deformation twins are constantly reported in many BCC metals under high pressure, whose interactions are of fundamental importance to understand the strengthening mechanism of these metals under extreme conditions. However, the interactions between twins and phase transition in BCC metals remain largely unexplored. In this work, interactions between coherent twin boundaries and α ↔ ɛ phase transition of iron are investigated using both non-equilibrium molecular dynamics simulations and the nudged elastic band method. Mechanisms of both twin-assisted phase transition and reverse phase transition are studied, and orientation relationships between BCC and HCP phases are found to be ⟨"separators="|11 1 ¯ ⟩ B C C||⟨"separators="|1 ¯2 1 ¯ 0 ⟩ H C P and ⟨"separators="|1 1 ¯ 0 ⟩ B C C||⟨"separators="|0001 ⟩ H C P for both cases. The twin boundary corresponds to {"separators="|10 1 ¯ 0 } H C P after the phase transition. It is amazing that the reverse transition seems to be able to "memorize" and recover the initial BCC twins. The memory would be partly lost when plastic slips take place in the HCP phase before the reverse transition. In the recovered initial BCC twins, three major twin spacings are observed, which are well explained in terms of energy barriers of transition from the HCP phase to the BCC twin. Besides, the variant selection rule of the twin assisted phase transition is also discussed. The results of present work could be expected to give some clues for producing ultra-fine grain structures in materials exhibiting martensitic phase transition.

Quasi-Particle Relaxation and Quantum Femtosecond Magnetism in Non-Equilibrium Phases of Insulating Manganites

Science.gov (United States)

Perakis, Ilias; Kapetanakis, Myron; Lingos, Panagiotis; Barmparis, George; Patz, A.; Li, T.; Wang, Jigang

We study the role of spin quantum fluctuations driven by photoelectrons during 100fs photo-excitation of colossal magneto-resistive manganites in anti-ferromagnetic (AFM) charge-ordered insulating states with Jahn-Teller distortions. Our mean-field calculation of composite fermion excitations demonstrates that spin fluctuations reduce the energy gap by quasi-instantaneously deforming the AFM background, thus opening a conductive electronic pathway via FM correlation. We obtain two quasi-particle bands with distinct spin-charge dynamics and dependence on lattice distortions. To connect with fs-resolved spectroscopy experiments, we note the emergence of fs magnetization in the low-temperature magneto-optical signal, with threshold dependence on laser intensity characteristic of a photo-induced phase transition. Simultaneously, the differential reflectivity shows bi-exponential relaxation, with fs component, small at low intensity, exceeding ps component above threshold for fs AFM-to-FM switching. This suggests the emergence of a non-equilibrium metallic FM phase prior to establishment of a new lattice structure, linked with quantum magnetism via spin/charge/lattice couplings for weak magnetic fields.

Controlling competing electronic orders via non-equilibrium acoustic phonons

Science.gov (United States)

Schuett, Michael; Orth, Peter; Levchenko, Alex; Fernandes, Rafael

The interplay between multiple electronic orders is a hallmark of strongly correlated systems displaying unconventional superconductivity. While doping, pressure, and magnetic field are the standard knobs employed to assess these different phases, ultrafast pump-and-probe techniques opened a new window to probe these systems. Recent examples include the ultrafast excitation of coherent optical phonons coupling to electronic states in cuprates and iron pnictides. In this work, we demonstrate theoretically that non-equilibrium acoustic phonons provide a promising framework to manipulate competing electronic phases and favor unconventional superconductivity over other states. In particular, we show that electrons coupled to out-of-equilibrium anisotropic acoustic phonons enter a steady state in which the effective electronic temperature varies around the Fermi surface. Such a momentum-dependent temperature can then be used to selectively heat electronic states that contribute primarily to density-wave instabilities, reducing their competition with superconductivity. We illustrate this phenomenon by computing the microscopic steady-state phase diagram of the iron pnictides, showing that superconductivity is enhanced with respect to the competing antiferromagnetic phase.

Application of the thermodynamic extremal principle to phase-field modeling of non-equilibrium solidification in multi-component alloys

International Nuclear Information System (INIS)

Zhang, Xiao; Wang, Haifeng; Kuang, Wangwang; Zhang, Jianbao

2017-01-01

Modeling of non-equilibrium solidification in multi-component alloys is of singular importance in microstructure control, which however owing to the complex systems with complex additional constraints is still an open problem. In this work, the thermodynamic extremal principle was applied to solve the complex additional constraints self-consistently in thermodynamics. Consequently, short-range solute redistribution and long-range solute diffusion that share the same mobility are integrated naturally into the solute diffusion equations, thus avoiding the introduction of additional kinetic coefficients (e.g. interface permeability) to describe solute redistribution. Application to the non-equilibrium solidification of Al-Si-Cu alloys shows that anomalous solute trapping and anomalous solute profiles within the diffuse interface could occur, thus highlighting the important effect of the interaction among the component elements on the interface kinetics. The current phase-field model might be preferred for simulations not only because of its simplest form of evolution equations but also its feasibility to increase the simulation efficiency by the “thin interface limit” analysis.

Thermal equilibrium during the electroweak phase transition

International Nuclear Information System (INIS)

Tetradis, N.

1991-12-01

The effective potential for the standard model develops a barrier, at temperatures around the electroweak scale, which separates the minimum at zero field and a deeper non-zero minimum. This could create out of equilibrium conditions by inducing the localization of the Higgs field in a metastable state around zero. In this picture vacuum decay would occur through bubble nucleation. I show that there is an upper bound on the Higgs mass for the above scenario to be realized. The barrier must be high enough to prevent thermal fluctuations of the Higgs expectation value from establishing thermal equilibrium between the two minima. The upper bound is estimated to be lower than the experimental lower limit. This is also imposes constraints on extensions of the standard model constructed in order to generate a strongly first order phase transition. (orig.)

Non-equilibrium synergistic effects in atmospheric pressure plasmas.

Science.gov (United States)

Guo, Heng; Zhang, Xiao-Ning; Chen, Jian; Li, He-Ping; Ostrikov, Kostya Ken

2018-03-19

Non-equilibrium is one of the important features of an atmospheric gas discharge plasma. It involves complicated physical-chemical processes and plays a key role in various actual plasma processing. In this report, a novel complete non-equilibrium model is developed to reveal the non-equilibrium synergistic effects for the atmospheric-pressure low-temperature plasmas (AP-LTPs). It combines a thermal-chemical non-equilibrium fluid model for the quasi-neutral plasma region and a simplified sheath model for the electrode sheath region. The free-burning argon arc is selected as a model system because both the electrical-thermal-chemical equilibrium and non-equilibrium regions are involved simultaneously in this arc plasma system. The modeling results indicate for the first time that it is the strong and synergistic interactions among the mass, momentum and energy transfer processes that determine the self-consistent non-equilibrium characteristics of the AP-LTPs. An energy transfer process related to the non-uniform spatial distributions of the electron-to-heavy-particle temperature ratio has also been discovered for the first time. It has a significant influence for self-consistently predicting the transition region between the "hot" and "cold" equilibrium regions of an AP-LTP system. The modeling results would provide an instructive guidance for predicting and possibly controlling the non-equilibrium particle-energy transportation process in various AP-LTPs in future.

Non-Equilibrium Thermodynamics of Self-Replicating Protocells

DEFF Research Database (Denmark)

Fellermann, Harold; Corominas-Murtra, Bernat; Hansen, Per Lyngs

2018-01-01

We provide a non-equilibrium thermodynamic description of the life-cycle of a droplet based, chemically feasible, system of protocells. By coupling the protocells metabolic kinetics with its thermodynamics, we demonstrate how the system can be driven out of equilibrium to ensure protocell growth...... and replication. This coupling allows us to derive the equations of evolution and to rigorously demonstrate how growth and replication life-cycle can be understood as a non-equilibrium thermodynamic cycle. The process does not appeal to genetic information or inheritance, and is based only on non......-equilibrium physics considerations. Our non-equilibrium thermodynamic description of simple, yet realistic, processes of protocell growth and replication, represents an advance in our physical understanding of a central biological phenomenon both in connection to the origin of life and for modern biology....

First principles modeling of hydrocarbons conversion in non-equilibrium plasma

Energy Technology Data Exchange (ETDEWEB)

Deminsky, M.A.; Strelkova, M.I.; Durov, S.G.; Jivotov, V.K.; Rusanov, V.D.; Potapkin, B.V. [Russian Research Centre Kurchatov Inst., Moscow (Russian Federation)

2001-07-01

Theoretical justification of catalytic activity of non-equilibrium plasma in hydrocarbons conversion process is presented in this paper. The detailed model of highest hydrocarbons conversion includes the gas-phase reactions, chemistry of the growth of polycyclic aromatic hydrocarbons (PAHs), precursor of soot particles formation, neutral, charged clusters and soot particle formation, ion-molecular gas-phase and heterogeneous chemistry. The results of theoretical analysis are compared with experimental results. (authors)

Comprehensive first-principles study of stable stacking faults in hcp metals

International Nuclear Information System (INIS)

Yin, Binglun; Wu, Zhaoxuan; Curtin, W.A.

2017-01-01

The plastic deformation in hcp metals is complex, with the associated dislocation core structures and properties not well understood on many slip planes in most hcp metals. A first step in establishing the dislocation properties is to examine the stable stacking fault energy and its structure on relevant slip planes. However, this has been perplexing in the hcp structure due to additional in-plane displacements on both sides of the slip plane. Here, density functional theory guided by crystal symmetry analysis is used to study all relevant stable stacking faults in 6 hcp metals (Mg, Ti, Zr, Re, Zn, Cd). Specially, the stable stacking fault energy, position, and structure on the Basal, Prism I and II, Pyramidal I and II planes are determined using all-periodic supercells with full atomic relaxation. All metals show similar stacking fault position and structure as dictated by crystal symmetry, but the associated stacking fault energy, being governed by the atomic bonding, differs significantly among them. Stacking faults on all the slip planes except the Basal plane show substantial out-of-plane displacements while stacking faults on the Prism II, Pyramidal I and II planes show additional in-plane displacements, all extending to multiple atom layers. The in-plane displacements are not captured in the standard computational approach for stacking faults, and significant differences are shown in the energies of such stacking faults between the standard approach and fully-relaxed case. The existence of well-defined stable stacking fault on the Pyramidal planes suggests zonal dislocations are unlikely. Calculations on the equilibrium partial separation further suggests 〈c + a〉 dissociation into three partials on the Pyramidal I plane is unlikely and 〈c〉 dissociation on Prism planes is unlikely to be stable against climb-dissociation onto the Basal planes in these metals.

Non-equilibrium thermodynamical description of rhythmic motion patterns of active systems: a canonical-dissipative approach.

Science.gov (United States)

Dotov, D G; Kim, S; Frank, T D

2015-02-01

We derive explicit expressions for the non-equilibrium thermodynamical variables of a canonical-dissipative limit cycle oscillator describing rhythmic motion patterns of active systems. These variables are statistical entropy, non-equilibrium internal energy, and non-equilibrium free energy. In particular, the expression for the non-equilibrium free energy is derived as a function of a suitable control parameter. The control parameter determines the Hopf bifurcation point of the deterministic active system and describes the effective pumping of the oscillator. In analogy to the equilibrium free energy of the Landau theory, it is shown that the non-equilibrium free energy decays as a function of the control parameter. In doing so, a similarity between certain equilibrium and non-equilibrium phase transitions is pointed out. Data from an experiment on human rhythmic movements is presented. Estimates for pumping intensity as well as the thermodynamical variables are reported. It is shown that in the experiment the non-equilibrium free energy decayed when pumping intensity was increased, which is consistent with the theory. Moreover, pumping intensities close to zero could be observed at relatively slow intended rhythmic movements. In view of the Hopf bifurcation underlying the limit cycle oscillator model, this observation suggests that the intended limit cycle movements were actually more similar to trajectories of a randomly perturbed stable focus. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Non-equilibrium hydrogen ionization in 2D simulations of the solar atmosphere

Science.gov (United States)

Leenaarts, J.; Carlsson, M.; Hansteen, V.; Rutten, R. J.

2007-10-01

Context: The ionization of hydrogen in the solar chromosphere and transition region does not obey LTE or instantaneous statistical equilibrium because the timescale is long compared with important hydrodynamical timescales, especially of magneto-acoustic shocks. Since the pressure, temperature, and electron density depend sensitively on hydrogen ionization, numerical simulation of the solar atmosphere requires non-equilibrium treatment of all pertinent hydrogen transitions. The same holds for any diagnostic application employing hydrogen lines. Aims: To demonstrate the importance and to quantify the effects of non-equilibrium hydrogen ionization, both on the dynamical structure of the solar atmosphere and on hydrogen line formation, in particular Hα. Methods: We implement an algorithm to compute non-equilibrium hydrogen ionization and its coupling into the MHD equations within an existing radiation MHD code, and perform a two-dimensional simulation of the solar atmosphere from the convection zone to the corona. Results: Analysis of the simulation results and comparison to a companion simulation assuming LTE shows that: a) non-equilibrium computation delivers much smaller variations of the chromospheric hydrogen ionization than for LTE. The ionization is smaller within shocks but subsequently remains high in the cool intershock phases. As a result, the chromospheric temperature variations are much larger than for LTE because in non-equilibrium, hydrogen ionization is a less effective internal energy buffer. The actual shock temperatures are therefore higher and the intershock temperatures lower. b) The chromospheric populations of the hydrogen n = 2 level, which governs the opacity of Hα, are coupled to the ion populations. They are set by the high temperature in shocks and subsequently remain high in the cool intershock phases. c) The temperature structure and the hydrogen level populations differ much between the chromosphere above photospheric magnetic elements

Isospin equilibrium and non-equilibrium in heavy-ion collisions at intermediate energies

International Nuclear Information System (INIS)

Chen Liewen; Ge Lingxiao; Zhang Xiaodong; Zhang Fengshou

1997-01-01

The equilibrium and non-equilibrium of the isospin degree of freedom are studied in terms of an isospin-dependent QMD model, which includes isospin-dependent symmetry energy, Coulomb energy, N-N cross sections and Pauli blocking. It is shown that there exists a transition from the isospin equilibrium to non-equilibrium as the incident energy from below to above a threshold energy in central, asymmetric heavy-ion collisions. Meanwhile, it is found that the phenomenon results from the co-existence and competition of different reaction mechanisms, namely, the isospin degree of freedom reaches an equilibrium if the incomplete fusion (ICF) component is dominant and does not reach equilibrium if the fragmentation component is dominant. Moreover, it is also found that the isospin-dependent N-N cross sections and symmetry energy are crucial for the equilibrium of the isospin degree of freedom in heavy-ion collisions around the Fermi energy. (author)

Lattice distortion in hcp rare gas solids

Science.gov (United States)

Grechnev, A.; Tretyak, S. M.; Freiman, Yu. A.

2010-04-01

The lattice distortion parameter δ ≡c/a-√8/3 has been calculated as a function of molar volume for the hcp phases of He, Ar, Kr, and Xe. Results from both semi-empirical potentials and density functional theory are presented. Our study shows that δ is negative for helium in the entire pressure range. For Ar, Kr, and Xe δ changes sign from negative to positive as the pressure increases, growing rapidly in magnitude at higher pressures.

Crystal structure of secretory protein Hcp3 from Pseudomonas aeruginosa.

Science.gov (United States)

Osipiuk, Jerzy; Xu, Xiaohui; Cui, Hong; Savchenko, Alexei; Edwards, Aled; Joachimiak, Andrzej

2011-03-01

The Type VI secretion pathway transports proteins across the cell envelope of Gram-negative bacteria. Pseudomonas aeruginosa, an opportunistic Gram-negative bacterial pathogen infecting humans, uses the type VI secretion pathway to export specific effector proteins crucial for its pathogenesis. The HSI-I virulence locus encodes for several proteins that has been proposed to participate in protein transport including the Hcp1 protein, which forms hexameric rings that assemble into nanotubes in vitro. Two Hcp1 paralogues have been identified in the P. aeruginosa genome, Hsp2 and Hcp3. Here, we present the structure of the Hcp3 protein from P. aeruginosa. The overall structure of the monomer resembles Hcp1 despite the lack of amino-acid sequence similarity between the two proteins. The monomers assemble into hexamers similar to Hcp1. However, instead of forming nanotubes in head-to-tail mode like Hcp1, Hcp3 stacks its rings in head-to-head mode forming double-ring structures.

Ultrahigh pressure deformation of polycrystaline hcp-cobalt

Science.gov (United States)

Merkel, S.; Antonangeli, D.; Fiquet, G.; Yagi, T.

2003-12-01

During the past few years, a novel set of methods has been developed allowing direct measurements on elasticity and rheology under static ultrahigh pressures using synchrotron x-ray diffraction and the diamond anvil cell. In particular, the analysis on the development of texture and uniaxial stress in a polycrystalline sample under ultrahigh pressure and non-hydrostatic conditions yielded to very interesting results on the microscopic deformation mechanisms and strength of MgO, silicate perovskite or ɛ -Fe [eg. Merkel et al. 2002, Merkel et al. 2003]. However, our understanding of the properties of the ɛ phase of iron remains poor. There are considerable uncertainties and disagreement on the results of various experiments or first-principles calculations. In particular, the results of the radial diffraction measurement on ɛ -Fe [Mao et al. 1998] have been highly controversial. In order to address this issue, we performed investigations on polycrystalline hcp-cobalt. Its properties such as the bulk modulus and thermal expansion are very close to those of ɛ -Fe and it is readily available under ambient conditions. Thus, it is a well known material and results from the high pressure radial diffraction experiments can be compared with those from well-established techniques. In the present analysis, we performed a new set a measurements between 0 and 20 GPa under ambient temperature conditions at the ESRF synchrotron source using amorphous boron gasket, monochromatic x-ray beam, and imaging plate techniques. From such an experiment, we are able to extract information on non-hydrostatic stress, elasticity, and preferred orientations of the sample in-situ under high pressure and compare them with results obtained previously on ɛ -Fe. Documenting the evolution of stress, elasticity and texture in hcp metals is of great interest for our understanding of the bulk properties and seismic anisotropy of the Earth's inner core. S. Merkel et al., J. Geophys. Res. 107 (2002

Preparation of hcp-Ni(112-bar 0) epitaxial thin films on Au(100) single-crystal underlayers

International Nuclear Information System (INIS)

Ohtake, Mitsuru; Tanaka, Takahiro; Futamoto, Masaaki; Kirino, Fumiyoshi

2010-01-01

Ni epitaxial films with an hcp structure are successfully obtained on Au(100) single-crystal underlayers formed on MgO(100) substrates at temperatures lower than 300 0 C by molecular beam epitaxy. With increasing the substrate temperature, the volume ratio of more stable fcc phase inc r eases in the film. The Ni film prepared at 100 0 C consists primarily of hcp crystal with the (112-bar 0) plane parallel to the substrate surface coexisting with a small amount of fcc-Ni(100) crystal. The lattice constant of hcp-Ni crystal is determined as a = 0.249 nm, c = 0.398 nm, and c/a = 1.60.

Exploring Chemical and Thermal Non-equilibrium in Nitrogen Arcs

International Nuclear Information System (INIS)

Ghorui, S; Das, A K

2012-01-01

Plasma torches operating with nitrogen are of special importance as they can operate with usual tungsten based refractory electrodes and offer radical rich non-oxidizing high temperature environment for plasma chemistry. Strong gradients in temperature as well as species densities and huge convective fluxes lead to varying degrees of chemical non-equilibrium in associated regions. An axi-symmetric two-temperature chemical non-equilibrium model of a nitrogen plasma torch has been developed to understand the effects of thermal and chemical non-equilibrium in arcs. A 2-D finite volume CFD code in association with a non-equilibrium property routine enabled extraction of steady state self-consistent distributions of various plasma quantities inside the torch under various thermal and chemical non-equilibrium conditions. Chemical non-equilibrium has been incorporated through computation of diffusive and convective fluxes in each finite volume cell in every iteration and associating corresponding thermodynamic and transport properties through the scheme of 'chemical non-equilibrium parameter' introduced by Ghorui et. al. Recombination coefficient data from Nahar et. al. and radiation data from Krey and Morris have been used in the simulation. Results are presented for distributions of temperature, pressure, velocity, current density, electric potential, species densities and chemical non-equilibrium effects. Obtained results are compared with similar results under LTE.

Composition and partition functions of partially ionized hydrogen plasma in Non-Local Thermal Equilibrium (Non-LThE) and Non-Local Chemical Equilibrium (Non-LChE)

International Nuclear Information System (INIS)

Chen Kuan; Eddy, T.L.

1993-01-01

A GTME (Generalized MultiThermodynamic Equilibrium) plasma model is developed for plasmas in both Non-LThE (Non-Local Thermal Equilibrium) and Non-LChE (Non-Local Chemical Equilibrium). The model uses multitemperatures for thermal nonequilibrium and non-zero chemical affinities as a measure of the deviation from chemical equilibrium. The plasma is treated as an ideal gas with the Debye-Hueckel approximation employed for pressure correction. The proration method is used when the cutoff energy level is between two discrete levels. The composition and internal partition functions of a hydrogen plasma are presented for electron temperatures ranging from 5000 to 35000 K and pressures from 0.1 to 1000 kPa. Number densities of 7 different species of hydrogen plasma and internal partition functions of different energy modes (rotational, vibrational, and electronic excitation) are computed for three affinity values. The results differ from other plasma properties in that they 1) are not based on equilibrium properties; and 2) are expressed as a function of different energy distribution parameters (temperatures) within each energy mode of each species as appropriate. The computed number densities and partition functions are applicable to calculating the thermodynamic, transport, and radiation properties of a hydrogen plasma not in thermal and chemical equilibria. The nonequilibrium plasma model and plasma compositions presented in this paper are very useful to the diagnosis of high-speed and/or low-pressure plasma flows in which the assumptions of local thermal and chemical equilibrium are invalid. (orig.)

Small angle neutron scattering (SANS) under non-equilibrium conditions

International Nuclear Information System (INIS)

Oberthur, R.C.

1984-01-01

The use of small angle neutron scattering (SANS) for the study of systems under non-equilibrium conditions is illustrated by three types of experiments in the field of polymer research: - the relaxation of a system from an initial non-equilibrium state towards equilibrium, - the cyclic or repetitive installation of a series of non-equilibrium states in a system, - the steady non-equilibrium state maintained by a constant dissipation of energy within the system. Characteristic times obtained in these experiments with SANS are compared with the times obtained from quasi-elastic neutron and light scattering, which yield information about the equilibrium dynamics of the system. The limits of SANS applied to non-equilibrium systems for the measurement of relaxation times at different length scales are shown and compared to the limits of quasielastic neutron and light scattering

Achieving Radiation Tolerance through Non-Equilibrium Grain Boundary Structures.

Science.gov (United States)

Vetterick, Gregory A; Gruber, Jacob; Suri, Pranav K; Baldwin, Jon K; Kirk, Marquis A; Baldo, Pete; Wang, Yong Q; Misra, Amit; Tucker, Garritt J; Taheri, Mitra L

2017-09-25

Many methods used to produce nanocrystalline (NC) materials leave behind non-equilibrium grain boundaries (GBs) containing excess free volume and higher energy than their equilibrium counterparts with identical 5 degrees of freedom. Since non-equilibrium GBs have increased amounts of both strain and free volume, these boundaries may act as more efficient sinks for the excess interstitials and vacancies produced in a material under irradiation as compared to equilibrium GBs. The relative sink strengths of equilibrium and non-equilibrium GBs were explored by comparing the behavior of annealed (equilibrium) and as-deposited (non-equilibrium) NC iron films on irradiation. These results were coupled with atomistic simulations to better reveal the underlying processes occurring on timescales too short to capture using in situ TEM. After irradiation, NC iron with non-equilibrium GBs contains both a smaller number density of defect clusters and a smaller average defect cluster size. Simulations showed that excess free volume contribute to a decreased survival rate of point defects in cascades occurring adjacent to the GB and that these boundaries undergo less dramatic changes in structure upon irradiation. These results suggest that non-equilibrium GBs act as more efficient sinks for defects and could be utilized to create more radiation tolerant materials in future.

Basic researches on thermo-hydraulic non-equilibrium phenomena related to nuclear reactor safety

International Nuclear Information System (INIS)

Sakurai, Akira; Kataoka, Isao; Aritomi, Masanori.

1989-01-01

A review was made of recent developments of fundamental researches on thermo-hydraulic non-equilibrium phenomena related to light water reactor safety, in relation to problems to be solved for the improvement of safety analysis codes. As for the problems related to flow con ditions, fundamental researches on basic conservation equations and constitutive equations for transient two-phase flow were reviewed. Regarding to the problems related to thermal non-equilibrium phenomena, fundamental researches on film boiling in pool and forced convection, transient boiling heat transfer and flow behavior caused by pressure transients were reviewed. (author)

Corrosion of cast and non equilibrium magnesium alloys

International Nuclear Information System (INIS)

Mathieu, S.; Rapin, C.; Steinmetz, P.; Hazan, J.

1999-01-01

Due to their low density, magnesium alloys arc very promising as regards applications in the automotive or aeronautical industry. Their corrosion resistance has however to be increased, particularly for cast alloys which are very often two-phased and thus suffer from internal galvanic corrosion. With use of sputtering methods of elaboration, homogeneous magnesium alloys containing far from equilibrium Al, Zr or valve metals contents can be prepared. Corrosion data for Mg-Al-Zn-Sn alloys and MgZr alloys obtained by sputtering, have been determined and compared to those of cast and thixocast AZ91 alloy. Electrochemical tests have evidenced a significantly better behaviour of non equilibrium alloys which, thanks to XPS measurements, could be correlated to the composition of the superficial oxide scale formed on these alloys. (author)

Non-linear quantum critical dynamics and fluctuation-dissipation ratios far from equilibrium

Energy Technology Data Exchange (ETDEWEB)

Zamani, Farzaneh [Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Str. 38, 01187 Dresden (Germany); Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, 01187 Dresden (Germany); Ribeiro, Pedro [CeFEMA, Instituto Superior Tcnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa (Portugal); Russian Quantum Center, Novaya Street 100 A, Skolkovo, Moscow Area, 143025 (Russian Federation); Kirchner, Stefan, E-mail: stefan.kirchner@correlated-matter.com [Center for Correlated Matter, Zhejiang University, Hangzhou, Zhejiang 310058 (China)

2016-02-15

Non-thermal correlations of strongly correlated electron systems and the far-from-equilibrium properties of phases of condensed matter have become a topical research area. Here, an overview of the non-linear dynamics found near continuous zero-temperature phase transitions within the context of effective temperatures is presented. In particular, we focus on models of critical Kondo destruction. Such a quantum critical state, where Kondo screening is destroyed in a critical fashion, is realized in a number of rare earth intermetallics. This raises the possibility of experimentally testing for the existence of fluctuation-dissipation relations far from equilibrium in terms of effective temperatures. Finally, we present an analysis of a non-interacting, critical reference system, the pseudogap resonant level model, in terms of effective temperatures and contrast these results with those obtained near interacting quantum critical points. - Highlights: • Critical Kondo destruction explains the unusual properties of quantum critical heavy fermion compounds. • We review the concept of effective temperatures in models of critical Kondo destruction. • We compare effective temperatures found near non-interacting and fully interacting fixed points. • A comparison with non-interacting quantum impurity models is presented.

Genetic analysis of the spindle checkpoint genes san-1, mdf-2, bub-3 and the CENP-F homologues hcp-1 and hcp-2 in Caenorhabditis elegans

Directory of Open Access Journals (Sweden)

Moore Landon L

2008-02-01

Full Text Available Abstract Background The spindle checkpoint delays the onset of anaphase until all sister chromatids are aligned properly at the metaphase plate. To investigate the role san-1, the MAD3 homologue, has in Caenorhabditis elegans embryos we used RNA interference (RNAi to identify genes synthetic lethal with the viable san-1(ok1580 deletion mutant. Results The san-1(ok1580 animal has low penetrating phenotypes including an increased incidence of males, larvae arrest, slow growth, protruding vulva, and defects in vulva morphogenesis. We found that the viability of san-1(ok1580 embryos is significantly reduced when HCP-1 (CENP-F homologue, MDF-1 (MAD-1 homologue, MDF-2 (MAD-2 homologue or BUB-3 (predicted BUB-3 homologue are reduced by RNAi. Interestingly, the viability of san-1(ok1580 embryos is not significantly reduced when the paralog of HCP-1, HCP-2, is reduced. The phenotype of san-1(ok1580;hcp-1(RNAi embryos includes embryonic and larval lethality, abnormal organ development, and an increase in abnormal chromosome segregation (aberrant mitotic nuclei, anaphase bridging. Several of the san-1(ok1580;hcp-1(RNAi animals displayed abnormal kinetochore (detected by MPM-2 and microtubule structure. The survival of mdf-2(RNAi;hcp-1(RNAi embryos but not bub-3(RNAi;hcp-1(RNAi embryos was also compromised. Finally, we found that san-1(ok1580 and bub-3(RNAi, but not hcp-1(RNAi embryos, were sensitive to anoxia, suggesting that like SAN-1, BUB-3 has a functional role as a spindle checkpoint protein. Conclusion Together, these data suggest that in the C. elegans embryo, HCP-1 interacts with a subset of the spindle checkpoint pathway. Furthermore, the fact that san-1(ok1580;hcp-1(RNAi animals had a severe viability defect whereas in the san-1(ok1580;hcp-2(RNAi and san-1(ok1580;hcp-2(ok1757 animals the viability defect was not as severe suggesting that hcp-1 and hcp-2 are not completely redundant.

Synthesis, multi-nonlinear dielectric resonance and electromagnetic absorption properties of hcp-cobalt particles

International Nuclear Information System (INIS)

Wen, Shulai; Liu, Ying; Zhao, Xiuchen; Cheng, Jingwei; Li, Hong

2014-01-01

Hcp-cobalt particles were successfully prepared by a liquid phase reduction method, and the microstructure, static magnetic properties, electromagnetic and microwave absorption properties of the cobalt particles with irregular shape were investigated in detail. The measured results indicate that the saturation magnetization was less than that of hcp-Co single crystals, and the coercivity was larger than that of bulk cobalt crystal. The permittivity presents multi-nonlinear dielectric resonance, which may result from the irregular shape containing parts of cutting angle of dodecahedron of cobalt particles. The real part of permeability decreases with the frequency, and the imaginary part has a wide resonant peak. The paraffin-based composite containing 70 wt% cobalt particles possessed strong absorption characteristics with a minimum RL of −38.97 dB at 10.81 GHz and an absorption band with RL under −10 dB from 8.72 to 13.26 GHz when the thickness is 1.8 mm, which exhibits excellent microwave absorption in middle and high frequency. The architectural design of material morphologies is important for improving microwave absorption properties toward future application. - Highlights: • Hcp-cobalt particles were prepared by a liquid phase reduction method. • The saturation magnetization was less than that of hcp-Co single crystals. • The permittivity presents multi-nonlinear dielectric resonance. • The real part of permeability decreases with frequency, and the imaginary part presents a wide resonant peak. • The paraffin-based composite possessed a minimum RL of −38.97 dB at 10.81 GHz

Foundations of atmospheric pressure non-equilibrium plasmas

Science.gov (United States)

Bruggeman, Peter J.; Iza, Felipe; Brandenburg, Ronny

2017-12-01

Non-equilibrium plasmas have been intensively studied over the past century in the context of material processing, environmental remediation, ozone generation, excimer lamps and plasma display panels. Research on atmospheric pressure non-equilibrium plasmas intensified over the last two decades leading to a large variety of plasma sources that have been developed for an extended application range including chemical conversion, medicine, chemical analysis and disinfection. The fundamental understanding of these discharges is emerging but there remain a lot of unexplained phenomena in these intrinsically complex plasmas. The properties of non-equilibrium plasmas at atmospheric pressure span over a huge range of electron densities as well as heavy particle and electron temperatures. This paper provides an overview of the key underlying processes that are important for the generation and stabilization of atmospheric pressure non-equilibrium plasmas. The unique physical and chemical properties of theses discharges are also summarized.

Non-equilibrium flow and sediment transport distribution over mobile river dunes

Science.gov (United States)

Hoitink, T.; Naqshband, S.; McElroy, B. J.

2017-12-01

Flow and sediment transport are key processes in the morphodynamics of river dunes. During floods in several rivers (e.g., the Elkhorn, Missouri, Niobrara, and Rio Grande), dunes are observed to grow rapidly as flow strength increases, undergoing an unstable transition regime, after which they are washed out in what is called upper stage plane bed. This morphological evolution of dunes to upper stage plane bed is the strongest bed-form adjustment during non-equilibrium flows and is associated with a significant change in hydraulic roughness and water levels. Detailed experimental investigations, however, have mostly focused on fixed dunes limited to equilibrium flow and bed conditions that are rare in natural channels. Our understanding of the underlying sedimentary processes that result into the washing out of dunes is therefore very limited. In the present study, using the Acoustic Concentration and Velocity Profiler (ACVP), we were able to quantify flow structure and sediment transport distribution over mobile non-equilibrium dunes. Under these non-equilibrium flow conditions average dune heights were decreasing while dune lengths were increasing. Preliminary results suggest that this morphological behaviour is due to a positive phase lag between sediment transport maximum and topographic maximum leading to a larger erosion on the dune stoss side compared to deposition on dune lee side.

Numerical analysis of a non equilibrium two-component two-compressible flow in porous media

KAUST Repository

Saad, Bilal Mohammed

2013-09-01

We propose and analyze a finite volume scheme to simulate a non equilibrium two components (water and hydrogen) two phase flow (liquid and gas) model. In this model, the assumption of local mass non equilibrium is ensured and thus the velocity of the mass exchange between dissolved hydrogen and hydrogen in the gas phase is supposed finite. The proposed finite volume scheme is fully implicit in time together with a phase-by-phase upwind approach in space and it is discretize the equations in their general form with gravity and capillary terms We show that the proposed scheme satisfies the maximum principle for the saturation and the concentration of the dissolved hydrogen. We establish stability results on the velocity of each phase and on the discrete gradient of the concentration. We show the convergence of a subsequence to a weak solution of the continuous equations as the size of the discretization tends to zero. At our knowledge, this is the first convergence result of finite volume scheme in the case of two component two phase compressible flow in several space dimensions.

Two-proton correlation functions for equilibrium and non-equilibrium emission

International Nuclear Information System (INIS)

Gong, W.G.; Gelbke, C.K.; Carlin, N.; De Souza, R.T.; Kim, Y.D.; Lynch, W.G.; Murakami, T.; Poggi, G.; Sanderson, D.; Tsang, M.B.; Xu, H.M.; Michigan State Univ., East Lansing; Fields, D.E.; Kwiatkowski, K.; Planeta, R.; Viola, V.E. Jr.; Yennello, S.J.; Indiana Univ., Bloomington; Indiana Univ., Bloomington; Pratt, S.

1990-01-01

Two-proton correlation functions are compared for equilibrium and non-equilibrium emission processes investigated, respectively, in ''reverse kinematics'' for the reactions 129 Xe+ 27 Al and 129 Xe+ 122 Sn at E/A=31 MeV and in ''forward kinematics'' for the reaction 14 N+ 197 Au at E/A=75 MeV. Observed differences in the shapes of the correlation functions are understood in terms of the different time scales for equilibrium and preequilibrium emission. Transverse and longitudinal correlation functions are very similar. (orig.)

Reflection of processes of non-equilibrium two-phase filtration in oil-saturated hierarchical medium in data of active wave geophysical monitoring

Science.gov (United States)

Hachay, Olga; Khachay, Andrey; Khachay, Oleg

2016-04-01

The processes of oil extraction from deposit are linked with the movement of multi-phase multi-component media, which are characterized by non-equilibrium and non-linear rheological features. The real behavior of layered systems is defined by the complexity of the rheology of moving fluids and the morphology structure of the porous medium, and also by the great variety of interactions between the fluid and the porous medium [Hasanov and Bulgakova, 2003]. It is necessary to take into account these features in order to informatively describe the filtration processes due to the non-linearity, non-equilibrium and heterogeneity that are features of real systems. In this way, new synergetic events can be revealed (namely, a loss of stability when oscillations occur, and the formation of ordered structures). This allows us to suggest new methods for the control and management of complicated natural systems that are constructed on account of these phenomena. Thus the layered system, from which it is necessary to extract the oil, is a complicated dynamical hierarchical system. A comparison is provided of non-equilibrium effects of the influence of independent hydrodynamic and electromagnetic induction on an oil layer and the medium which it surrounds. It is known that by drainage and steeping the hysteresis effect on curves of the relative phase permeability in dependence on the porous medium's water saturation in some cycles of influence (drainage-steep-drainage) is observed. Using the earlier developed 3D method of induction electromagnetic frequency geometric monitoring, we showed the possibility of defining the physical and structural features of a hierarchical oil layer structure and estimating the water saturation from crack inclusions. This effect allows managing the process of drainage and steeping the oil out of the layer by water displacement. An algorithm was constructed for 2D modeling of sound diffraction on a porous fluid-saturated intrusion of a hierarchical

Calculation of simultaneous chemical and phase equilibrium by the methodof Lagrange multipliers

DEFF Research Database (Denmark)

Tsanas, Christos; Stenby, Erling Halfdan; Yan, Wei

2017-01-01

iteration in the inner loop and non-ideality updated in the outer loop, thus giving an overall linear convergence rate. Stability analysis is used to introduce additional phases sequentially so as to obtain the final multiphase solution. The procedure was successfully tested on vapor-liquid equilibrium (VLE...

Non-equilibrium theory of arrested spinodal decomposition

Energy Technology Data Exchange (ETDEWEB)

Olais-Govea, José Manuel; López-Flores, Leticia; Medina-Noyola, Magdaleno [Instituto de Física “Manuel Sandoval Vallarta,” Universidad Autónoma de San Luis Potosí, Álvaro Obregón 64, 78000 San Luis Potosí, SLP (Mexico)

2015-11-07

The non-equilibrium self-consistent generalized Langevin equation theory of irreversible relaxation [P. E. Ramŕez-González and M. Medina-Noyola, Phys. Rev. E 82, 061503 (2010); 82, 061504 (2010)] is applied to the description of the non-equilibrium processes involved in the spinodal decomposition of suddenly and deeply quenched simple liquids. For model liquids with hard-sphere plus attractive (Yukawa or square well) pair potential, the theory predicts that the spinodal curve, besides being the threshold of the thermodynamic stability of homogeneous states, is also the borderline between the regions of ergodic and non-ergodic homogeneous states. It also predicts that the high-density liquid-glass transition line, whose high-temperature limit corresponds to the well-known hard-sphere glass transition, at lower temperature intersects the spinodal curve and continues inside the spinodal region as a glass-glass transition line. Within the region bounded from below by this low-temperature glass-glass transition and from above by the spinodal dynamic arrest line, we can recognize two distinct domains with qualitatively different temperature dependence of various physical properties. We interpret these two domains as corresponding to full gas-liquid phase separation conditions and to the formation of physical gels by arrested spinodal decomposition. The resulting theoretical scenario is consistent with the corresponding experimental observations in a specific colloidal model system.

Preparation of hcp-Ni(112-bar 0) epitaxial thin films on Au(100) single-crystal underlayers

Energy Technology Data Exchange (ETDEWEB)

Ohtake, Mitsuru; Tanaka, Takahiro; Futamoto, Masaaki [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Kirino, Fumiyoshi, E-mail: ohtake@futamoto.elect.chuo-u.ac.j [Graduate School of Fine Arts, Tokyo National University of Fine Arts and Music, 12-8 Ueno-koen, Taito-ku, Tokyo 110-8714 (Japan)

2010-01-01

Ni epitaxial films with an hcp structure are successfully obtained on Au(100) single-crystal underlayers formed on MgO(100) substrates at temperatures lower than 300 {sup 0}C by molecular beam epitaxy. With increasing the substrate temperature, the volume ratio of more stable fcc phase inc{sub r}eases in the film. The Ni film prepared at 100 {sup 0}C consists primarily of hcp crystal with the (112-bar 0) plane parallel to the substrate surface coexisting with a small amount of fcc-Ni(100) crystal. The lattice constant of hcp-Ni crystal is determined as a = 0.249 nm, c = 0.398 nm, and c/a = 1.60.

Synthesis and characterization of branched fcc/hcp ruthenium nanostructures and their catalytic activity in ammonia borane hydrolysis

KAUST Repository

AlYami, Noktan

2018-01-30

Several systems have shown the ability to stabilize uncommon crystal structures during the synthesis of metallic nanoparticles. By tailoring the nanoparticle crystal structure, the physical and chemical properties of the particles can also be controlled. Herein, we first synthesized branched nanoparticles of mixed hcp/fcc ruthenium, which were formed using tungsten carbonyl [W(CO)6] as both a reducing agent and a source of carbon monoxide. The branched particles were formed from multiple particulates off a central core. High-resolution transmission electron microscopy (HRTEM) clearly showed that the branched structures consisted of aligned hcp crystal domains, a mixture of fcc and hcp crystal domains with several defects and misalignments, and particles that contained multiple cores and branches. Branched particles were also formed with molybdenum carbonyl [Mo(CO)6], and faceted particles of hcp and fcc particles were formed with Re2(CO)10 as a carbon monoxide source. Without metal carbonyls, small particles of spherical hcp ruthenium were produced, and their size could be controlled by the selection of the precursor. The ruthenium nanoparticles were tested for ammonia borane hydrolysis; the branched nanoparticles were more reactive for catalytic hydrogen evolution than the faceted hcp/fcc nanoparticles or the spherical hcp nanoparticles. This work showcases the potential of crystal phase engineering of transition metal nanoparticles by different carbon monoxide precursors for tailoring their catalytic reactivity.

Non-equilibrium synthesis of alloys using lasers

International Nuclear Information System (INIS)

Mazumder, J.; Choi, J.; Ribaudo, C.; Wang, A.; Kar, A.

1993-01-01

This paper discusses microstructure and properties of alloys, produced by laser alloying and cladding technique, for various applications. These include Fe-Cr-W-C alloys for wear resistance, Ni-Cr-Al-Hf alloys for high temperature oxidation resistance and Mg-Al alloys for corrosion resistance. Also a mathematical model will be presented for the prediction of the composition of the metastable phases produced by laser synthesis. Microstructure was characterized using various electron optical techniques such as Transmission Electron Microscopy (TEM), Scanning Electron Microscopy (SEM), Auger Electron Spectroscopy (AES) and Energy Dispersive X-Ray Analysis (EDAX). Wear properties were characterized by a line contact Block on Cylinder method. High temperature oxidation properties were characterized by using Perkin-Elmer Thermo-Gravimetric Analyzer (TGA) where dynamic weight change were monitored at 1,200 C. Corrosion properties were evaluated by a potentio-dynamic method using a computer controlled Potentiostat manufactured by EG ampersand G. A non-equilibrium M 6 C type carbide was found to be responsible for the improved wear resistance. Increased solid-solubility of Hf was found to be a major factor in improving the high temperature oxidation resistance of the Ni-Cr-Al-Hf alloys. Micro-Crystalline phases were observed in Mg-Al alloys. The rapid solidification was modeled using heat transfer in the liquid pool and the solid substrate and mass transfer in the liquid pool. Non-equilibrium partition coefficient was introduced through the boundary condition at the liquid-solid interface. A good correlation was observed between the prediction and the experimental data. 54 refs

Electronic properties of iron impurity in hcp metals from Moessbauer studies

International Nuclear Information System (INIS)

Janot, C.; Delcroix, P.

1975-01-01

Moessbauer spectroscopy was used in quantitative investigating the electronic properties of iron impurities in hexagonal close-packed metals. Beryllium of the highest commercially obtainable purity containing about 300 ppm residual impurities was used as a host element. Experimental evidence is given for the existence of localized electronic states which have non-spherical distribution and obviously contribute especially to the electric field gradient. Iron impurity seems to retain the same electronic behaviour as long as the host hcp metal is a normal one (Mg, Cd, Zn), but the localized electronic states seem to disappear when the host is a transition hcp metal (Co, Ti, Sc, Zr, etc.). (Z.S.)

Coupling of Higgs and Leggett modes in non-equilibrium superconductors.

Science.gov (United States)

Krull, H; Bittner, N; Uhrig, G S; Manske, D; Schnyder, A P

2016-06-21

In equilibrium systems amplitude and phase collective modes are decoupled, as they are mutually orthogonal excitations. The direct detection of these Higgs and Leggett collective modes by linear-response measurements is not possible, because they do not couple directly to the electromagnetic field. In this work, using numerical exact simulations we show for the case of two-gap superconductors, that optical pump-probe experiments excite both Higgs and Leggett modes out of equilibrium. We find that this non-adiabatic excitation process introduces a strong interaction between the collective modes, which is absent in equilibrium. Moreover, we propose a type of pump-probe experiment, which allows to probe and coherently control the Higgs and Leggett modes, and thus the order parameter directly. These findings go beyond two-band superconductors and apply to general collective modes in quantum materials.

Examples of equilibrium and non-equilibrium behavior in evolutionary systems

Science.gov (United States)

Soulier, Arne

With this thesis, we want to shed some light into the darkness of our understanding of simply defined statistical mechanics systems and the surprisingly complex dynamical behavior they exhibit. We will do so by presenting in turn one equilibrium and then one non-equilibrium system with evolutionary dynamics. In part 1, we will present the seceder-model, a newly developed system that cannot equilibrate. We will then study several properties of the system and obtain an idea of the richness of the dynamics of the seceder model, which is particular impressive given the minimal amount of modeling necessary in its setup. In part 2, we will present extensions to the directed polymer in random media problem on a hypercube and its connection to the Eigen model of evolution. Our main interest will be the influence of time-dependent and time-independent changes in the fitness landscape viewed by an evolving population. This part contains the equilibrium dynamics. The stochastic models and the topic of evolution and non-equilibrium in general will allow us to point out similarities to the various lines of thought in game theory.

Transition from equilibrium ignition to non-equilibrium burn for ICF capsules surrounded by a high-Z pusher

International Nuclear Information System (INIS)

Li, Ji W.; Chang, Lei; Li, Yun S.; Li, Jing H.

2011-01-01

For the ICF capsule surrounded by a high-Z pusher which traps the radiation and confines the hot fuel, the fuel will first be ignited in thermal equilibrium with radiation at a much lower temperature than hot-spot ignition, which is also the low temperature ignition. Because of the lower areal density for ICF capsules, the equilibrium ignition must be developed into a non-equilibrium burn to shorten the reaction time and lower the drive energy. In this paper, the transition from the equilibrium ignition to non-equilibrium burn is discussed and the energy deposited by α particles required for the equilibrium ignition and non-equilibrium burn to occur is estimated.

Non-equilibrium Quasi-Chemical Nucleation Model

Science.gov (United States)

Gorbachev, Yuriy E.

2018-04-01

Quasi-chemical model, which is widely used for nucleation description, is revised on the basis of recent results in studying of non-equilibrium effects in reacting gas mixtures (Kolesnichenko and Gorbachev in Appl Math Model 34:3778-3790, 2010; Shock Waves 23:635-648, 2013; Shock Waves 27:333-374, 2017). Non-equilibrium effects in chemical reactions are caused by the chemical reactions themselves and therefore these contributions should be taken into account in the corresponding expressions for reaction rates. Corrections to quasi-equilibrium reaction rates are of two types: (a) spatially homogeneous (caused by physical-chemical processes) and (b) spatially inhomogeneous (caused by gas expansion/compression processes and proportional to the velocity divergency). Both of these processes play an important role during the nucleation and are included into the proposed model. The method developed for solving the generalized Boltzmann equation for chemically reactive gases is applied for solving the set of equations of the revised quasi-chemical model. It is shown that non-equilibrium processes lead to essential deviation of the quasi-stationary distribution and therefore the nucleation rate from its traditional form.

Isotope effects in the equilibrium and non-equilibrium vaporization of tritiated water and ice

International Nuclear Information System (INIS)

Baumgaertner, F.; Kim, M.-A.

1990-01-01

The vaporization isotope effect of the HTO/H 2 O system has been measured at various temperatures and pressures under equilibrium as well as non-equilibrium conditions. The isotope effect values measured in equilibrium sublimation or distillation are in good agreement with the theoretical values based on the harmonic oscillator model. In non-equilibrium vaporization at low temperatures ( 0 C), the isotope effect decreases rapidly with decreasing system pressure and becomes negligible when the system pressure is lowered more than one tenth of the equilibrium vapor pressure. At higher temperatures, the isotope effect decreases very slowly with decreasing system pressure. Discussion is extended for the application of the present results to the study of biological enrichment of tritium. (author)

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

Science.gov (United States)

Ghaani, Mohammad Reza; English, Niall J

2018-03-21

Equilibrium and non-equilibrium molecular-dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar propane-hydrate interfaces in contact with liquid water over the 260-320 K range. Two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water, for comparison: a 001-direct surface cleavage and one with completed cages. Statistically significant differences in melting temperatures and initial break-up rates were observed between both interface types. Dissociation rates were observed to be strongly dependent on temperature, with higher rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model, developed previously, was applied to fit the observed dissociation profiles, and this helps us to identify clearly two distinct hydrate-decomposition régimes; following a highly temperature-dependent break-up phase, a second well-defined stage is essentially independent of temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. Further equilibrium MD-analysis of the two-phase systems at their melting point, with consideration of the relaxation times gleaned from the auto-correlation functions of fluctuations in a number of enclathrated guest molecules, led to statistically significant differences between the two surface-termination cases; a consistent correlation emerged in both cases between the underlying, non-equilibrium, thermal-driven dissociation rates sampled directly from melting with that from an equilibrium-MD fluctuation-dissipation approach.

Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition.

Science.gov (United States)

Glazyrin, K; Pourovskii, L V; Dubrovinsky, L; Narygina, O; McCammon, C; Hewener, B; Schünemann, V; Wolny, J; Muffler, K; Chumakov, A I; Crichton, W; Hanfland, M; Prakapenka, V B; Tasnádi, F; Ekholm, M; Aichhorn, M; Vildosola, V; Ruban, A V; Katsnelson, M I; Abrikosov, I A

2013-03-15

We discover that hcp phases of Fe and Fe(0.9)Ni(0.1) undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice parameter ratio, and Mössbauer center shift observed in our experiments. First-principles simulations within the dynamic mean field approach demonstrate that the transition is induced by many-electron effects. It is absent in one-electron calculations and represents a clear signature of correlation effects in hcp Fe.

Non-Equilibrium Thermodynamics in Multiphase Flows

CERN Document Server

Mauri, Roberto

2013-01-01

Non-equilibrium thermodynamics is a general framework that allows the macroscopic description of irreversible processes. This book introduces non-equilibrium thermodynamics and its applications to the rheology of multiphase flows. The subject is relevant to graduate students in chemical and mechanical engineering, physics and material science. This book is divided into two parts. The first part presents the theory of non-equilibrium thermodynamics, reviewing its essential features and showing, when possible, some applications. The second part of this book deals with how the general theory can be applied to model multiphase flows and, in particular, how to determine their constitutive relations. Each chapter contains problems at the end, the solutions of which are given at the end of the book. No prior knowledge of statistical mechanics is required; the necessary prerequisites are elements of transport phenomena and on thermodynamics. “The style of the book is mathematical, but nonetheless it remains very re...

Amplitude oscillations in a non-equilibrium polariton condensate

Science.gov (United States)

Brierley, Richard; Littlewood, Peter; Eastham, Paul

2011-03-01

Like cold atomic gases, semiconductor nanostructures provide new opportunities for exploring non-equilibrium quantum dynamics. In semiconductor microcavities the strong coupling between trapped photons and excitons produces new quasiparticles, polaritons, which can undergo Bose-Einstein condensation. Quantum quenches can be realised by rapidly creating cold exciton populations with a laser [Eastham and Phillips, PRB 79 165303 (2009)]. The mean field theory of non-equilibrium polariton condensates predicts oscillations in the condensate amplitude due to the excitation of a Higgs mode. These oscillations are the analogs of those predicted in quenched cold atomic gases and may occur in the polariton system after performing a quench or by direct excitation of the amplitude mode. We have studied the stability of these oscillations beyond mean field theory. We show that homogeneous amplitude oscillations are unstable to decay into lower energy phase modes at finite wavevectors, suggesting the onset of chaotic behaviour. The resulting hierarchy of decay processes can be understood by analogy to optical parametric oscillators in microcavities. Polariton systems thus provide an interesting opportunity to study the dynamics of Higgs-like modes in a solid state system.

Non-equilibrium transport in the quantum dot: quench dynamics and non-equilibrium steady state

Science.gov (United States)

Culver, Adrian; Andrei, Natan

We present an exact method of calculating the non-equilibrium current driven by a voltage drop across a quantum dot. The system is described by the two lead Anderson model at zero temperature with on-site Coulomb repulsion and non-interacting, linearized leads. We prepare the system in an initial state consisting of a free Fermi sea in each lead with the voltage drop given as the difference between the two Fermi levels. We quench the system by coupling the dot to the leads at t = 0 and following the time evolution of the wavefunction. In the long time limit a new type of Bethe Ansatz wavefunction emerges, which satisfies the Lippmann-Schwinger equation with the two Fermi seas serving as the boundary conditions. This exact, non-perturbative solution describes the non-equilibrium steady state of the system. We describe how to use this solution to compute the infinite time limit of the expectation value of the current operator at a given voltage, which would yield the I-V characteristic of the dot. Research supported by NSF Grant DMR 1410583.

Non-equilibrium phase stabilization versus bubble nucleation at a nanoscale-curved Interface

Science.gov (United States)

Schiffbauer, Jarrod; Luo, Tengfei

Using continuum dynamic van der Waals theory in a radial 1D geometry with a Lennard-Jones fluid model, we investigate the nature of vapor bubble nucleation near a heated, nanoscale-curved convex interface. Vapor bubble nucleation and growth are observed for interfaces with sufficiently large radius of curvature while phase stabilization of a superheated fluid layer occurs at interfaces with smaller radius. The hypothesis that the high Laplace pressure required for stable equilibrium of very small bubbles is responsible for phase stability is tested by effectively varying the parameter which controls liquid-vapor surface tension. In doing so, the liquid-vapor surface tension- hence Laplace pressure-is shown to have limited effect on phase stabilization vs. bubble nucleation. However, the strong dependence of nucleation on leading-order momentum transport, i.e. viscous dissipation, near the heated inner surface is demonstrated. We gratefully acknowledge ND Energy for support through the ND Energy Postdoctoral Fellowship program and the Army Research Office, Grant No. W911NF-16-1-0267, managed by Dr. Chakrapani Venanasi.

Path Dependency of High Pressure Phase Transformations

Science.gov (United States)

Cerreta, Ellen

2017-06-01

At high pressures titanium and zirconium are known to undergo a phase transformation from the hexagonal close packed (HCP), alpha-phase to the simple-hexagonal, omega-phase. Under conditions of shock loading, the high-pressure omega-phase can be retained upon release. It has been shown that temperature, peak shock stress, and texture can influence the transformation. Moreover, under these same loading conditions, plastic processes of slip and twinning are also affected by similar differences in the loading path. To understand this path dependency, in-situ velocimetry measurements along with post-mortem metallographic and neutron diffraction characterization of soft recovered specimens have been utilized to qualitatively understand the kinetics of transformation, quantify volume fraction of retained omega-phase and characterize the shocked alpha and omega-phases. Together the work described here can be utilized to map the non-equilibrium phase diagram for these metals and lend insight into the partitioning of plastic processes between phases during high pressure transformation. In collaboration with: Frank Addesssio, Curt Bronkhorst, Donald Brown, David Jones, Turab Lookman, Benjamin Morrow, Carl Trujillo, Los Alamos National Lab.; Juan Pablo Escobedo-Diaz, University of New South Wales; Paulo Rigg, Washington State University.

Characterization of non equilibrium effects on high quality critical flows

International Nuclear Information System (INIS)

Camelo, E.; Lemonnier, H.; Ochterbeck, J.

1995-01-01

The appropriate design of various pieces of safety equipment such as relief systems, relies on the accurate description of critical flow phenomena. Most of the systems of industrial interest are willing to be described by one-dimensional area-averaged models and a large fraction of them involves multi-component high gas quality flows. Within these circumstances, the flow is very likely to be of an annular dispersed nature and its description by two-fluid models requires various closure relations. Among the most sensitive closures, there is the interfacial area and the liquid entrained fraction. The critical flowrate depends tremendously on the accurate description of the non equilibrium which results from the correctness of the closure equations. In this study, two-component flows are emphasized and non equilibrium results mainly form the differences in the phase velocities. It is therefore of the utmost importance to have reliable data to characterize non equilibrium phenomena and to assess the validity of the closure models. A comprehensive description of air-water nozzle flows, with emphasis on the effect of the nozzle geometry, has been undertaken and some of the results are presented here which helps understanding the overall flow dynamics. Besides the critical flowrate, the presented material includes pressure profiles, droplet size and velocity, liquid film flowrate and liquid film thickness

Characterization of non equilibrium effects on high quality critical flows

Energy Technology Data Exchange (ETDEWEB)

Camelo, E.; Lemonnier, H.; Ochterbeck, J. [Commissariat a l Energie Atomique, Grenoble (France)] [and others

1995-09-01

The appropriate design of various pieces of safety equipment such as relief systems, relies on the accurate description of critical flow phenomena. Most of the systems of industrial interest are willing to be described by one-dimensional area-averaged models and a large fraction of them involves multi-component high gas quality flows. Within these circumstances, the flow is very likely to be of an annular dispersed nature and its description by two-fluid models requires various closure relations. Among the most sensitive closures, there is the interfacial area and the liquid entrained fraction. The critical flowrate depends tremendously on the accurate description of the non equilibrium which results from the correctness of the closure equations. In this study, two-component flows are emphasized and non equilibrium results mainly form the differences in the phase velocities. It is therefore of the utmost importance to have reliable data to characterize non equilibrium phenomena and to assess the validity of the closure models. A comprehensive description of air-water nozzle flows, with emphasis on the effect of the nozzle geometry, has been undertaken and some of the results are presented here which helps understanding the overall flow dynamics. Besides the critical flowrate, the presented material includes pressure profiles, droplet size and velocity, liquid film flowrate and liquid film thickness.

Paths to equilibrium in non-conformal collisions

Directory of Open Access Journals (Sweden)

Attems Maximilian

2018-01-01

Full Text Available Ever since fast hydrodynamization has been observed in heavy ion collisions the understanding of the hot early out-of-equilibrium stage of such collisions has been a topic of intense research. We use the gauge/gravity duality to model the creation of a strongly coupled Quark-Gluon plasma in a non-conformal gauge theory. This numerical relativity study is the first non-conformal holographic simulation of a heavy ion collision and reveals the existence of new relaxation channels due to the presence of non-vanishing bulk viscosity. We study shock wave collisions at different energies in gauge theories with different degrees of non-conformality and compare three relaxation times which can occur in different orderings: the hydrodynamization time (when hydrodynamics becomes applicable, the EoSization time (when the average pressure approaches its equilibrium value and the condensate relaxation time (when the expectation value of a scalar operator approaches its equilibrium value. We find that these processes can occur in several different orderings. In particular, the condensate can remain far from equilibrium even long after the plasma has hydrodynamized and EoSized.

Non-equilibrium effects upon the non-Markovian Caldeira-Leggett quantum master equation

International Nuclear Information System (INIS)

Bolivar, A.O.

2011-01-01

Highlights: → Classical Brownian motion described by a non-Markovian Fokker-Planck equation. → Quantization process. → Quantum Brownian motion described by a non-Markovian Caldeira-Leggett equation. → A non-equilibrium quantum thermal force is predicted. - Abstract: We obtain a non-Markovian quantum master equation directly from the quantization of a non-Markovian Fokker-Planck equation describing the Brownian motion of a particle immersed in a generic environment (e.g. a non-thermal fluid). As far as the especial case of a heat bath comprising of quantum harmonic oscillators is concerned, we derive a non-Markovian Caldeira-Leggett master equation on the basis of which we work out the concept of non-equilibrium quantum thermal force exerted by the harmonic heat bath upon the Brownian motion of a free particle. The classical limit (or dequantization process) of this sort of non-equilibrium quantum effect is scrutinized, as well.

Numerical Simulation of Non-Equilibrium Two-Phase Wet Steam Flow through an Asymmetric Nozzle

Directory of Open Access Journals (Sweden)

Miah Md Ashraful Alam

2017-11-01

Full Text Available The present study reported of the numerical investigation of a high-speed wet steam flow through an asymmetric nozzle. The spontaneous non-equilibrium homogeneous condensation of wet steam was numerically modeled based on the classical nucleation theory and droplet growth rate equation combined with the field conservations within the computational fluid dynamics (CFD code of ANSYS Fluent 13.0. The equations describing droplet formations and interphase change were solved sequentially after solving the main flow conservation equations. The calculations were carried out assuming the flow two-dimensional, compressible, turbulent, and viscous. The SST k-ω model was used for modeling the turbulence within an unstructured mesh solver. The validation of numerical model was accomplished, and the results showed a good agreement between the numerical simulation and experimental data. The effect of spontaneous non-equilibrium condensation on the jet and shock structures was revealed, and the condensation shown a great influence on the jet structure.

Measurement of vapor-liquid-liquid phase equilibrium-Equipment and results

DEFF Research Database (Denmark)

Frost, Michael Grynnerup; von Solms, Nicolas; Richon, Dominique

2015-01-01

There exists a need for new accurate and reliable experimental data, preferably with full characterization of all the phases present in equilibrium. The need for high-quality experimental phase equilibrium data is the case for the chemical industry in general. All areas deal with processes whose ...

Experimental observations elucidating the mechanisms of structural bcc-hcp transformations in ?-Ti alloys

NARCIS (Netherlands)

Van Bohemen, S.M.C.; Sietsma, J.; Van der Zwaag, S.

2006-01-01

The formation mechanisms of two hcp ? phase morphologies in Ti-4.5Fe-6.8Mo-1.5Al have been investigated by optical microscopy (OM), atomic force microscopy (AFM), electron probe microanalysis (EPMA) and dilatometry. At relatively high temperatures primary ? forms predominantly on prior bcc ? grain

Non-grey benchmark results for two temperature non-equilibrium radiative transfer

International Nuclear Information System (INIS)

Su, B.; Olson, G.L.

1999-01-01

Benchmark solutions to time-dependent radiative transfer problems involving non-equilibrium coupling to the material temperature field are crucial for validating time-dependent radiation transport codes. Previous efforts on generating analytical solutions to non-equilibrium radiative transfer problems were all restricted to the one-group grey model. In this paper, a non-grey model, namely the picket-fence model, is considered for a two temperature non-equilibrium radiative transfer problem in an infinite medium. The analytical solutions, as functions of space and time, are constructed in the form of infinite integrals for both the diffusion description and transport description. These expressions are evaluated numerically and the benchmark results are generated. The asymptotic solutions for large and small times are also derived in terms of elementary functions and are compared with the exact results. Comparisons are given between the transport and diffusion solutions and between the grey and non-grey solutions. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

Limiting processes in non-equilibrium classical statistical mechanics

International Nuclear Information System (INIS)

Jancel, R.

1983-01-01

After a recall of the basic principles of the statistical mechanics, the results of ergodic theory, the transient at the thermodynamic limit and his link with the transport theory near the equilibrium are analyzed. The fundamental problems put by the description of non-equilibrium macroscopic systems are investigated and the kinetic methods are stated. The problems of the non-equilibrium statistical mechanics are analyzed: irreversibility and coarse-graining, macroscopic variables and kinetic description, autonomous reduced descriptions, limit processes, BBGKY hierarchy, limit theorems [fr

Non-equilibrium quantum heat machines

Science.gov (United States)

Alicki, Robert; Gelbwaser-Klimovsky, David

2015-11-01

Standard heat machines (engine, heat pump, refrigerator) are composed of a system (working fluid) coupled to at least two equilibrium baths at different temperatures and periodically driven by an external device (piston or rotor) sometimes called the work reservoir. The aim of this paper is to go beyond this scheme by considering environments which are stationary but cannot be decomposed into a few baths at thermal equilibrium. Such situations are important, for example in solar cells, chemical machines in biology, various realizations of laser cooling or nanoscopic machines driven by laser radiation. We classify non-equilibrium baths depending on their thermodynamic behavior and show that the efficiency of heat machines powered by them is limited by the generalized Carnot bound.

Non-equilibrium quantum heat machines

International Nuclear Information System (INIS)

Alicki, Robert; Gelbwaser-Klimovsky, David

2015-01-01

Standard heat machines (engine, heat pump, refrigerator) are composed of a system (working fluid) coupled to at least two equilibrium baths at different temperatures and periodically driven by an external device (piston or rotor) sometimes called the work reservoir. The aim of this paper is to go beyond this scheme by considering environments which are stationary but cannot be decomposed into a few baths at thermal equilibrium. Such situations are important, for example in solar cells, chemical machines in biology, various realizations of laser cooling or nanoscopic machines driven by laser radiation. We classify non-equilibrium baths depending on their thermodynamic behavior and show that the efficiency of heat machines powered by them is limited by the generalized Carnot bound. (paper)

Phase Equilibrium, Chemical Equilibrium, and a Test of the Third Law: Experiments for Physical Chemistry.

Science.gov (United States)

Dannhauser, Walter

1980-01-01

Described is an experiment designed to provide an experimental basis for a unifying point of view (utilizing theoretical framework and chemistry laboratory experiments) for physical chemistry students. Three experiments are described: phase equilibrium, chemical equilibrium, and a test of the third law of thermodynamics. (Author/DS)

X-ray scattering studies of non-equilibrium ordering processes

International Nuclear Information System (INIS)

Nagler, S.E.

1991-01-01

We report on the progress of the project entitled ''X-ray Scattering Studies of Non-Equilibrium Ordering Processes.'' The past year has seen continued progress in the study of kinetic effects in metallic binary alloys and polymers. In addition, work has begun on a low dimensional CDW system: blue bronze. A sample chamber has been constructed to perform small angle neutron scattering measurements on a model quantum system with phase separation: solid He3/He4. Work is continuing on magnetic systems. Planned future experiments include an investigation of crystallization in Rubidium

A chaotic jerk system with non-hyperbolic equilibrium: Dynamics, effect of time delay and circuit realisation

Science.gov (United States)

Rajagopal, Karthikeyan; Pham, Viet-Thanh; Tahir, Fadhil Rahma; Akgul, Akif; Abdolmohammadi, Hamid Reza; Jafari, Sajad

2018-04-01

The literature on chaos has highlighted several chaotic systems with special features. In this work, a novel chaotic jerk system with non-hyperbolic equilibrium is proposed. The dynamics of this new system is revealed through equilibrium analysis, phase portrait, bifurcation diagram and Lyapunov exponents. In addition, we investigate the time-delay effects on the proposed system. Realisation of such a system is presented to verify its feasibility.

Combined equilibrium and non-equilibrium phosphorus segregation to grain boundaries in a 2.25Cr1Mo steel

International Nuclear Information System (INIS)

Song, S.-H.; Shen, D.-D.; Yuan, Z.-X.; Liu, J.; Xu, T.-D.; Weng, L.-Q.

2003-01-01

Grain boundary segregation of phosphorus in a P-doped 2.25Cr1Mo steel during ageing at 540 deg. C after quenching from 980 deg. C is examined by Auger electron spectroscopy. The segregation is a combined effect of equilibrium segregation and non-equilibrium segregation. The effect of phosphorus non-equilibrium segregation is to enhance the kinetics of its equilibrium segregation

Understanding Non-equilibrium Thermodynamics Foundations, Applications, Frontiers

CERN Document Server

Jou, David; Lebon, Georgy

2007-01-01

This book offers a homogeneous presentation of the many faces of non-equilibrium thermodynamics. The first part is devoted to a description of the nowadays thermodynamic formalism recognized as the classical theory of non-equilibrium processes. This part of the book may serve as a basis to an introductory course dedicated to first-year graduate students in sciences and engineering. The classical description can however not be complete, as it rests on the hypothesis of local equilibrium. This has fostered the development of many theories going beyond local equilibrium and which cannot be put aside. The second part of the book is concerned with these different approaches, and will be of special interest for PhD students and researchers. For the sake of homogeneity, the authors have used the general structure and methods presented in the first part. Indeed, besides their differences, all these formalisms are not closed boxes but present some overlappings and parallelisms which are emphasized in this book. For pe...

Phase equilibrium study of the binary systems (N-hexyl-3-methylpyridinium tosylate ionic liquid + water, or organic solvent)

International Nuclear Information System (INIS)

Domanska, Urszula; Krolikowski, Marek

2011-01-01

Highlights: → Synthesis, DSC, and measurements of phase equilibrium of N-hexyl-3-methylpyridinium tosylate. → Solvents used: water, alcohols, benzene, alkylbenzenes, and aliphatic hydrocarbons. → Correlation with UNIQUAC, Wilson and NRTL models. → Comparison with different tosylate-based ILs. - Abstract: The (solid + liquid) phase equilibrium (SLE) and (liquid + liquid) phase equilibrium (LLE) for the binary systems ionic liquid (IL) N-hexyl-3-methylpyridinium tosylate (p-toluenesulfonate), {([HM 3 Py][TOS] + water, or an alcohol (1-butanol, or 1-hexanol, or 1-octanol, or 1-decanol), or an aromatic hydrocarbon (benzene, toluene, or ethylbenzene, or propylbenzene), or an alkane (n-hexane, n-heptane, n-octane)} have been determined at ambient pressure using a dynamic method. Simple eutectic systems with complete miscibility in the liquid phase were observed for the systems involving water and alcohols. The phase equilibrium diagrams of IL and aromatic or aliphatic hydrocarbons exhibit eutectic systems with immiscibility in the liquid phase with an upper critical solution temperature as for most of the ILs. The correlation of the experimental data has been carried out using the UNIQUAC, Wilson and the non-random two liquid (NRTL) correlation equations. The results reported here have been compared with analogous phase diagrams reported by our group previously for systems containing the tosylate-based ILs.

"Non-equilibrium" block copolymer micelles with glassy cores: a predictive approach based on theory of equilibrium micelles.

Science.gov (United States)

Nagarajan, Ramanathan

2015-07-01

Micelles generated in water from most amphiphilic block copolymers are widely recognized to be non-equilibrium structures. Typically, the micelles are prepared by a kinetic process, first allowing molecular scale dissolution of the block copolymer in a common solvent that likes both the blocks and then gradually replacing the common solvent by water to promote the hydrophobic blocks to aggregate and create the micelles. The non-equilibrium nature of the micelle originates from the fact that dynamic exchange between the block copolymer molecules in the micelle and the singly dispersed block copolymer molecules in water is suppressed, because of the glassy nature of the core forming polymer block and/or its very large hydrophobicity. Although most amphiphilic block copolymers generate such non-equilibrium micelles, no theoretical approach to a priori predict the micelle characteristics currently exists. In this work, we propose a predictive approach for non-equilibrium micelles with glassy cores by applying the equilibrium theory of micelles in two steps. In the first, we calculate the properties of micelles formed in the mixed solvent while true equilibrium prevails, until the micelle core becomes glassy. In the second step, we freeze the micelle aggregation number at this glassy state and calculate the corona dimension from the equilibrium theory of micelles. The condition when the micelle core becomes glassy is independently determined from a statistical thermodynamic treatment of diluent effect on polymer glass transition temperature. The predictions based on this "non-equilibrium" model compare reasonably well with experimental data for polystyrene-polyethylene oxide diblock copolymer, which is the most extensively studied system in the literature. In contrast, the application of the equilibrium model to describe such a system significantly overpredicts the micelle core and corona dimensions and the aggregation number. The non-equilibrium model suggests ways to

Phase equilibrium data for the ternary system (propane + chloroform + oryzanol)

International Nuclear Information System (INIS)

Correa, Fernanda V.; Comim, Sibele R.R.; Cesaro, Aline M. de; Rigo, Aline A.; Mazutti, Marcio A.; Hense, Haiko; Oliveira, J. Vladimir

2011-01-01

The compound oryzanol available in the rice bran (oriza sativa) is well known for its antioxidant activity. Phase equilibrium data involving oryzanol in compressed fluids, hardly found in the literature, are important to provide the basis for the extraction and fractionation processes. In this sense, the aim of this work is to report phase equilibrium measurements for the system (γ-oryzanol + chloroform) in compressed propane. Phase equilibrium experiments were performed using the static synthetic method (cloud points transition data) in a high-pressure variable-volume view cell in the temperature range of 303 K to 353 K, pressures up to 17 MPa, for oryzanol overall mass fractions of 2 wt%, 5 wt% and 10 wt% in (propane + chloroform) mixtures. A complex phase behaviour comprising vapour-liquid, liquid-liquid, vapour-liquid-liquid, solid-liquid, solid-liquid-liquid, solid-liquid-liquid-vapour transitions were visually observed for the system studied.

Phase equilibrium data for the ternary system (propane + chloroform + oryzanol)

Energy Technology Data Exchange (ETDEWEB)

Correa, Fernanda V.; Comim, Sibele R.R. [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil); Cesaro, Aline M. de; Rigo, Aline A.; Mazutti, Marcio A. [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, 99700-000 Erechim, RS (Brazil); Hense, Haiko [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil); Oliveira, J. Vladimir, E-mail: vladimir@uricer.edu.b [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, 99700-000 Erechim, RS (Brazil)

2011-01-15

The compound oryzanol available in the rice bran (oriza sativa) is well known for its antioxidant activity. Phase equilibrium data involving oryzanol in compressed fluids, hardly found in the literature, are important to provide the basis for the extraction and fractionation processes. In this sense, the aim of this work is to report phase equilibrium measurements for the system ({gamma}-oryzanol + chloroform) in compressed propane. Phase equilibrium experiments were performed using the static synthetic method (cloud points transition data) in a high-pressure variable-volume view cell in the temperature range of 303 K to 353 K, pressures up to 17 MPa, for oryzanol overall mass fractions of 2 wt%, 5 wt% and 10 wt% in (propane + chloroform) mixtures. A complex phase behaviour comprising vapour-liquid, liquid-liquid, vapour-liquid-liquid, solid-liquid, solid-liquid-liquid, solid-liquid-liquid-vapour transitions were visually observed for the system studied.

Modelling non-equilibrium thermodynamic systems from the speed-gradient principle.

Science.gov (United States)

Khantuleva, Tatiana A; Shalymov, Dmitry S

2017-03-06

The application of the speed-gradient (SG) principle to the non-equilibrium distribution systems far away from thermodynamic equilibrium is investigated. The options for applying the SG principle to describe the non-equilibrium transport processes in real-world environments are discussed. Investigation of a non-equilibrium system's evolution at different scale levels via the SG principle allows for a fresh look at the thermodynamics problems associated with the behaviour of the system entropy. Generalized dynamic equations for finite and infinite number of constraints are proposed. It is shown that the stationary solution to the equations, resulting from the SG principle, entirely coincides with the locally equilibrium distribution function obtained by Zubarev. A new approach to describe time evolution of systems far from equilibrium is proposed based on application of the SG principle at the intermediate scale level of the system's internal structure. The problem of the high-rate shear flow of viscous fluid near the rigid plane plate is discussed. It is shown that the SG principle allows closed mathematical models of non-equilibrium processes to be constructed.This article is part of the themed issue 'Horizons of cybernetical physics'. © 2017 The Author(s).

CHMTRNS, Non-Equilibrium Chemical Transport Code

International Nuclear Information System (INIS)

Noorishad, J.; Carnahan, C.L.; Benson, L.V.

1998-01-01

1 - Description of program or function: CHMTRNS simulates solute transport for steady one-dimensional fluid flow by convection and diffusion or dispersion in a saturated porous medium based on the assumption of local chemical equilibrium. The chemical interactions included in the model are aqueous-phase complexation, solid-phase ion exchange of bare ions and complexes using the surface complexation model, and precipitation or dissolution of solids. The program can simulate the kinetic dissolution or precipitation for calcite and silica as well as irreversible dissolution of glass. Thermodynamic parameters are temperature dependent and are coupled to a companion heat transport simulator; thus, the effects of transient temperature conditions can be considered. Options for oxidation-reduction (redox) and C-13 fractionation as well as non-isothermal conditions are included. 2 - Method of solution: The governing equations for both reactive chemical and heat transport are discretized in time and space. For heat transport, the Crank-Nicolson approximation is used in conjunction with a LU decomposition and backward substitution solution procedure. To deal with the strong nonlinearity of the chemical transport equations, a generalized Newton-Raphson method is used

Phase evolution and infrared transmittance in monophasic VO{sub 2} synthesized by a rapid non-equilibrium process

Energy Technology Data Exchange (ETDEWEB)

Rajeswaran, Bharathi, E-mail: rajeswaran.bharathi@gmail.com; Umarji, A.M.

2017-04-01

VO{sub 2} displays a semiconducting to metallic (SMT) transition accessible near room temperature. This makes it one of the most sought after materials for electrical and optical switching. But this can be utilized only when the synthesis process yields phase pure VO{sub 2} without other oxides of vanadium. Across the SMT, VO{sub 2} exhibits difference crystal structures with a rich phase behavior of insulating monoclinic M1, M2 and T phases. The objective of this study is to synthesize phase pure VO{sub 2} and to investigate its structural evolution and infrared switching during the transition. In this work, a rapid non-equilibrium process namely Solution Combustion Synthesis (SCS) was employed. The structural phase transition (SPT) of VO{sub 2} nanostructures synthesized by SCS was investigated by in-situ temperature controlled XRD across the SMT. Gaussian curve fittings for measured XRD patterns revealed that competing phases of M1 and R significantly contribute to the observed pattern at every increase in temperature. The powders were further characterized by FTIR, DSC and DC electrical conductivity. These studies show that a sharp SMT was observed at 68–70 °C. Infrared transmittance experiments pinpointed the transition. Carrier density and mobility of VO{sub 2} were calculated. This suggests that this VO{sub 2} thus synthesized displays excellent phase transition behavior and can be utilized in optical and electrical switching. - Highlights: • VO{sub 2} has been synthesized by an easy, rapid, cost-effective, two-step, novel reaction. • High temperature XRD and DSC showed first order phase transition. • IR transmittance showed a decrease in transmittance at high temperatures enabling it to be used for IR sensing.

Time-dependent non-equilibrium dielectric response in QM/continuum approaches

Energy Technology Data Exchange (ETDEWEB)

Ding, Feizhi; Lingerfelt, David B.; Li, Xiaosong, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Department of Chemistry, University of Washington, Seattle, Washington 98195 (United States); Mennucci, Benedetta, E-mail: benedetta.mennucci@unipi.it, E-mail: li@chem.washington.edu [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy)

2015-01-21

The Polarizable Continuum Models (PCMs) are some of the most inexpensive yet successful methods for including the effects of solvation in quantum-mechanical calculations of molecular systems. However, when applied to the electronic excitation process, these methods are restricted to dichotomously assuming either that the solvent has completely equilibrated with the excited solute charge density (infinite-time limit), or that it retains the configuration that was in equilibrium with the solute prior to excitation (zero-time limit). This renders the traditional PCMs inappropriate for resolving time-dependent solvent effects on non-equilibrium solute electron dynamics like those implicated in the instants following photoexcitation of a solvated molecular species. To extend the existing methods to this non-equilibrium regime, we herein derive and apply a new formalism for a general time-dependent continuum embedding method designed to be propagated alongside the solute’s electronic degrees of freedom in the time domain. Given the frequency-dependent dielectric constant of the solvent, an equation of motion for the dielectric polarization is derived within the PCM framework and numerically integrated simultaneously with the time-dependent Hartree fock/density functional theory equations. Results for small molecular systems show the anticipated dipole quenching and electronic state dephasing/relaxation resulting from out-of-phase charge fluctuations in the dielectric and embedded quantum system.

Non-equilibrium effects of core-cooling and time-dependent internal heating on mantle flush events

Directory of Open Access Journals (Sweden)

D. A. Yuen

1995-01-01

Full Text Available We have examined the non-equilibrium effects of core-cooling and time-dependent internal-heating on the thermal evolution of the Earth's mantle and on mantle flush events caused by the two major phase transitions. Both two- and three-dimensional models have been employed. The mantle viscosity responds to the secular cooling through changes in the averaged temperature field. A viscosity which decreases algebraically with the average temperature has been considered. The time-dependent internal-heating is prescribed to decrease exponentially with a single decay time. We have studied the thermal histories with initial Rayleigh numbers between 2 x 107 and 108 . Flush events, driven by the non-equilibrium forcings, are much more dramatic than those produced by the equilibrium boundary conditions and constant internal heating. Multiple flush events are found under non-equilibrium conditions in which there is very little internal heating or very fast decay rates of internal-heating. Otherwise, the flush events take place in a relatively continuous fashion. Prior to massive flush events small-scale percolative structures appear in the 3D temperature fields. Time-dependent signatures, such as the surface heat flux, also exhibits high frequency oscillatory patterns prior to massive flush events. These two observations suggest that the flush event may be a self-organized critical phenomenon. The Nusselt number as a function of the time-varying Ra does not follow the Nusselt vs. Rayleigh number power-law relationship based on equilibrium (constant temperature boundary conditions. Instead Nu(t may vary non-monotonically with time because of the mantle flush events. Convective processes in the mantle operate quite differently under non-equilibrium conditions from its behaviour under the usual equilibrium situations.

Non-equilibrium thermodynamics

CERN Document Server

De Groot, Sybren Ruurds

1984-01-01

The study of thermodynamics is especially timely today, as its concepts are being applied to problems in biology, biochemistry, electrochemistry, and engineering. This book treats irreversible processes and phenomena - non-equilibrium thermodynamics.S. R. de Groot and P. Mazur, Professors of Theoretical Physics, present a comprehensive and insightful survey of the foundations of the field, providing the only complete discussion of the fluctuating linear theory of irreversible thermodynamics. The application covers a wide range of topics: the theory of diffusion and heat conduction, fluid dyn

Evolution and non-equilibrium physics

DEFF Research Database (Denmark)

Becker, Nikolaj; Sibani, Paolo

2014-01-01

We argue that the stochastic dynamics of interacting agents which replicate, mutate and die constitutes a non-equilibrium physical process akin to aging in complex materials. Specifically, our study uses extensive computer simulations of the Tangled Nature Model (TNM) of biological evolution...

Investigation of Non-Equilibrium Radiation for Earth Entry

Science.gov (United States)

Brandis, A. M.; Johnston, C. O.; Cruden, B. A.

2016-01-01

For Earth re-entry at velocities between 8 and 11.5 km/s, the accuracy of NASA's computational uid dynamic and radiative simulations of non-equilibrium shock layer radiation is assessed through comparisons with measurements. These measurements were obtained in the NASA Ames Research Center's Electric Arc Shock Tube (EAST) facility. The experiments were aimed at measuring the spatially and spectrally resolved radiance at relevant entry conditions for both an approximate Earth atmosphere (79% N2 : 21% O2 by mole) as well as a more accurate composition featuring the trace species Ar and CO2 (78.08% N2 : 20.95% O2 : 0.04% CO2 : 0.93% Ar by mole). The experiments were configured to target a wide range of conditions, of which shots from 8 to 11.5 km/s at 0.2 Torr (26.7 Pa) are examined in this paper. The non-equilibrium component was chosen to be the focus of this study as it can account for a significant percentage of the emitted radiation for Earth re-entry, and more importantly, non-equilibrium has traditionally been assigned a large uncertainty for vehicle design. The main goals of this study are to present the shock tube data in the form of a non-equilibrium metric, evaluate the level of agreement between the experiment and simulations, identify key discrepancies and to examine critical aspects of modeling non-equilibrium radiating flows. Radiance pro les integrated over discreet wavelength regions, ranging from the Vacuum Ultra Violet (VUV) through to the Near Infra-Red (NIR), were compared in order to maximize both the spectral coverage and the number of experiments that could be used in the analysis. A previously defined non-equilibrium metric has been used to allow comparisons with several shots and reveal trends in the data. Overall, LAURA/HARA is shown to under-predict EAST by as much as 40% and over-predict by as much as 12% depending on the shock speed. DPLR/NEQAIR is shown to under-predict EAST by as much as 50% and over-predict by as much as 20% depending

Speeding up compositional reservoir simulation through an efficient implementation of phase equilibrium calculation

DEFF Research Database (Denmark)

Belkadi, Abdelkrim; Yan, Wei; Moggia, Elsa

2013-01-01

Compositional reservoir simulations are widely used to simulate reservoir processes with strong compositional effects, such as gas injection. The equations of state (EoS) based phase equilibrium calculation is a time consuming part in this type of simulations. The phase equilibrium problem can....... Application of the shadow region method to skip stability analysis can further cut the phase equilibrium calculation time. Copyright 2013, Society of Petroleum Engineers....

Universality in equilibrium and away from it: A personal perspective

International Nuclear Information System (INIS)

Munoz, Miguel A.

2011-01-01

In this talk/paper I discuss the concept of universality in phase transitions and the question of whether universality classes are more robust in equilibrium than away from it. In both of these situations, the main ingredients determining universality are symmetries, conservation laws, the dimension of the space and of the order-parameter and the presence of long-range interactions or quenched disorder. The existence of detailed-balance and fluctuation-dissipation theorems imposes severe constraints on equilibrium systems, allowing to define universality classes in a very robust way; instead, non-equilibrium allows for more variability. Still, quite robust non-equilibrium universality classes have been identified in the last decades. Here, I discuss some examples in which (i) non-equilibrium phase transitions are simply controlled by equilibrium critical points, i.e. non-equilibrium ingredients turn out to be irrelevant in the renormalization group sense and (ii) non-equilibrium situations in which equilibrium seems to come out of the blue, generating an adequate effective description of intrinsically non-equilibrium problems. Afterwards, I shall describe different genuinely non-equilibrium phase transitions in which introducing small, apparently innocuous changes (namely: presence or absence of an underlying lattice, parity conservation in the overall number of particles, existence of an un-accessible vacuum state, deterministic versus stochastic microscopic rules, presence or absence of a Fermionic constraint), the critical behavior is altered, making the case for lack of robustness. However, it will be argued that in all these examples, there is an underlying good reason (in terms of general principles) for universality to be altered. The final conclusions are that: (i) robust universality classes exist both in equilibrium and non-equilibrium; (ii) symmetry and conservation principles are crucial in both, (iii) non-equilibrium allows for more variability (i

A strictly hyperbolic equilibrium phase transition model

International Nuclear Information System (INIS)

Allaire, G; Faccanoni, G; Kokh, S.

2007-01-01

This Note is concerned with the strict hyperbolicity of the compressible Euler equations equipped with an equation of state that describes the thermodynamical equilibrium between the liquid phase and the vapor phase of a fluid. The proof is valid for a very wide class of fluids. The argument only relies on smoothness assumptions and on the classical thermodynamical stability assumptions, that requires a definite negative Hessian matrix for each phase entropy as a function of the specific volume and internal energy. (authors)

Evaluating measurement uncertainty in fluid phase equilibrium calculations

Science.gov (United States)

van der Veen, Adriaan M. H.

2018-04-01

The evaluation of measurement uncertainty in accordance with the ‘Guide to the expression of uncertainty in measurement’ (GUM) has not yet become widespread in physical chemistry. With only the law of the propagation of uncertainty from the GUM, many of these uncertainty evaluations would be cumbersome, as models are often non-linear and require iterative calculations. The methods from GUM supplements 1 and 2 enable the propagation of uncertainties under most circumstances. Experimental data in physical chemistry are used, for example, to derive reference property data and support trade—all applications where measurement uncertainty plays an important role. This paper aims to outline how the methods for evaluating and propagating uncertainty can be applied to some specific cases with a wide impact: deriving reference data from vapour pressure data, a flash calculation, and the use of an equation-of-state to predict the properties of both phases in a vapour-liquid equilibrium. The three uncertainty evaluations demonstrate that the methods of GUM and its supplements are a versatile toolbox that enable us to evaluate the measurement uncertainty of physical chemical measurements, including the derivation of reference data, such as the equilibrium thermodynamical properties of fluids.

On non-equilibrium states in QFT model with boundary interaction

International Nuclear Information System (INIS)

Bazhanov, Vladimir V.; Lukyanov, Sergei L.; Zamolodchikov, Alexander B.

1999-01-01

We prove that certain non-equilibrium expectation values in the boundary sine-Gordon model coincide with associated equilibrium-state expectation values in the systems which differ from the boundary sine-Gordon in that certain extra boundary degrees of freedom (q-oscillators) are added. Applications of this result to actual calculation of non-equilibrium characteristics of the boundary sine-Gordon model are also discussed

Non-Equilibrium Properties from Equilibrium Free Energy Calculations

Science.gov (United States)

Pohorille, Andrew; Wilson, Michael A.

2012-01-01

Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

Energetics of dislocation transformations in hcp metals

International Nuclear Information System (INIS)

Wu, Zhaoxuan; Yin, Binglun; Curtin, W.A.

2016-01-01

Dislocation core structures of hcp metals are highly complex and differ significantly among the hcp family. Some dislocations undergo unconventional transformations that have significant effects on the material plastic flow. Here, the energetics of dislocation dissociations are analyzed in a general anisotropic linear elastic theory framework for transformations in which changes in the partial Burgers vectors are small. Quantitative analyses on various transformations are made using DFT-computed stacking fault energies and partial Burgers vectors. Specifically, possible transformations of the mixed, edge, and screw 〈c+a〉 and screw 〈a〉 dislocations in 6 hcp metals (Mg, Ti, Zr, Re, Zn, Cd) are studied. Climb dissociation of mixed or edge 〈c+a〉 dislocations to the Basal plane is energetically favorable in all 6 metals and thus only limited by thermal activation. The 〈c+a〉 screw dislocation is energetically preferable on Pyramidal I for Ti, Zr, and Re, and on Pyramidal II for Zn and Cd. In Mg, the energy difference between screw 〈c+a〉 on Pyramidal I and II planes is small, suggesting relatively easy cross-slip. For the screw 〈a〉, Basal dissociation is energetically favorable in Mg, Re, Zn and Cd, while Prism dissociation is strongly favorable in Ti and Zr. Only Ti, Zr and Re show a metastable state for dissociation on the Prism plane, and the energy difference between screw 〈a〉 on the Prism and Pyramidal I planes is relatively small in all systems, suggesting relatively easy cross-slip of 〈a〉 in Ti and Zr. The elastic analysis thus provides a single framework able to capture the controlling energetics for different dissociations and slip systems in hcp metals. When the calculated energy differences are very small, the results point to the need for detailed modeling of the atomistic core structure. Moreover, the analyses rationalize broad experimental observations on dominant slip systems and dislocation behaviours, and provide

Non-equilibrium mean-field theories on scale-free networks

International Nuclear Information System (INIS)

Caccioli, Fabio; Dall'Asta, Luca

2009-01-01

Many non-equilibrium processes on scale-free networks present anomalous critical behavior that is not explained by standard mean-field theories. We propose a systematic method to derive stochastic equations for mean-field order parameters that implicitly account for the degree heterogeneity. The method is used to correctly predict the dynamical critical behavior of some binary spin models and reaction–diffusion processes. The validity of our non-equilibrium theory is further supported by showing its relation with the generalized Landau theory of equilibrium critical phenomena on networks

On the forces and fluxes in non-equilibrium thermodynamics

International Nuclear Information System (INIS)

Kitahara, Kazuo

1986-01-01

A formulation of non-equilibrium thermodynamics of continuum systems based on local equilibrium assumption is reported. Thermodynamic forces are defined from a generalized local entropy and irreversible fluxes are defined as non-advective parts of fluxes of conservative quantities. The validity of the general evolution criterion and its generalization is discussed. (author)

Wall ablation of heated compound-materials into non-equilibrium discharge plasmas

Science.gov (United States)

Wang, Weizong; Kong, Linghan; Geng, Jinyue; Wei, Fuzhi; Xia, Guangqing

2017-02-01

The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results

NiFe epitaxial films with hcp and fcc structures prepared on bcc-Cr underlayers

Energy Technology Data Exchange (ETDEWEB)

Higuchi, Jumpei, E-mail: higuchi@futamoto.elect.chuo-u.ac.jp [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Ohtake, Mitsuru; Sato, Yoichi [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Kirino, Fumiyoshi [Graduate School of Fine Arts, Tokyo National University of Fine Arts and Music, 12-8 Ueno-koen, Taito-ku, Tokyo 110-8714 (Japan); Futamoto, Masaaki [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan)

2011-09-30

NiFe epitaxial films are prepared on Cr(211){sub bcc} and Cr(100){sub bcc} underlayers grown hetero-epitaxially on MgO single-crystal substrates by ultra-high vacuum rf magnetron sputtering. The film growth behavior and the crystallographic properties are studied by reflection high energy electron diffraction and pole figure X-ray diffraction. Metastable hcp-NiFe(11-bar 00) and hcp-NiFe(112-bar 0) crystals respectively nucleate on Cr(211){sub bcc} and Cr(100){sub bcc} underlayers, where the hcp-NiFe crystals are stabilized through hetero-epitaxial growth. The hcp-NiFe(11-bar 00) crystal is a single-crystal with the c-axis parallel to the substrate surface, whereas the hcp-NiFe(112-bar 0) crystal is a bi-crystal with the respective c-axes lying in plane and perpendicular each other. With increasing the film thickness, the hcp structure in the NiFe films starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001) close packed plane. The resulting films consist of hcp and fcc crystals.

NiFe epitaxial films with hcp and fcc structures prepared on bcc-Cr underlayers

International Nuclear Information System (INIS)

Higuchi, Jumpei; Ohtake, Mitsuru; Sato, Yoichi; Kirino, Fumiyoshi; Futamoto, Masaaki

2011-01-01

NiFe epitaxial films are prepared on Cr(211) bcc and Cr(100) bcc underlayers grown hetero-epitaxially on MgO single-crystal substrates by ultra-high vacuum rf magnetron sputtering. The film growth behavior and the crystallographic properties are studied by reflection high energy electron diffraction and pole figure X-ray diffraction. Metastable hcp-NiFe(11-bar 00) and hcp-NiFe(112-bar 0) crystals respectively nucleate on Cr(211) bcc and Cr(100) bcc underlayers, where the hcp-NiFe crystals are stabilized through hetero-epitaxial growth. The hcp-NiFe(11-bar 00) crystal is a single-crystal with the c-axis parallel to the substrate surface, whereas the hcp-NiFe(112-bar 0) crystal is a bi-crystal with the respective c-axes lying in plane and perpendicular each other. With increasing the film thickness, the hcp structure in the NiFe films starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001) close packed plane. The resulting films consist of hcp and fcc crystals.

Non-Equilibrium Heavy Flavored Hadron Yields from Chemical Equilibrium Strangeness-Rich QGP

OpenAIRE

Kuznetsova, Inga; Rafelski, Johann

2008-01-01

The yields of heavy flavored hadrons emitted from strangeness-rich QGP are evaluated within chemical non-equilibrium statistical hadronization model, conserving strangeness, charm, and entropy yields at hadronization.

Mechanism and energetics of dislocation cross-slip in hcp metals

Science.gov (United States)

Wu, Zhaoxuan; Curtin, W. A.

2016-10-01

Hexagonal close-packed (hcp) metals such as Mg, Ti, and Zr are lightweight and/or durable metals with critical structural applications in the automotive (Mg), aerospace (Ti), and nuclear (Zr) industries. The hcp structure, however, brings significant complications in the mechanisms of plastic deformation, strengthening, and ductility, and these complications pose significant challenges in advancing the science and engineering of these metals. In hcp metals, generalized plasticity requires the activation of slip on pyramidal planes, but the structure, motion, and cross-slip of the associated dislocations are not well established even though they determine ductility and influence strengthening. Here, atomistic simulations in Mg reveal the unusual mechanism of dislocation cross-slip between pyramidal I and II planes, which occurs by cross-slip of the individual partial dislocations. The energy barrier is controlled by a fundamental step/jog energy and the near-core energy difference between pyramidal dislocations. The near-core energy difference can be changed by nonglide stresses, leading to tension-compression asymmetry and even a switch in absolute stability from one glide plane to the other, both features observed experimentally in Mg, Ti, and their alloys. The unique cross-slip mechanism is governed by common features of the generalized stacking fault energy surfaces of hcp pyramidal planes and is thus expected to be generic to all hcp metals. An analytical model is developed to predict the cross-slip barrier as a function of the near-core energy difference and applied stresses and quantifies the controlling features of cross-slip and pyramidal I/II stability across the family of hcp metals.

Exciton correlations and input–output relations in non-equilibrium exciton superfluids

International Nuclear Information System (INIS)

Ye, Jinwu; Sun, Fadi; Yu, Yi-Xiang; Liu, Wuming

2013-01-01

The photoluminescence (PL) measurements on photons and the transport measurements on excitons are the two types of independent and complementary detection tools to search for possible exciton superfluids in electron–hole semi-conductor bilayer systems. In fact, it was believed that the transport measurements can provide more direct evidences on superfluids than the spectroscopic measurements. It is important to establish the relations between the two kinds of measurements. In this paper, using quantum Heisenberg–Langevin equations, we establish such a connection by calculating various exciton correlation functions in the putative exciton superfluids. These correlation functions include both normal and anomalous greater, lesser, advanced, retarded, and time-ordered exciton Green functions and also various two exciton correlation functions. We also evaluate the corresponding normal and anomalous spectral weights and the Keldysh distribution functions. We stress the violations of the fluctuation and dissipation theorem among these various exciton correlation functions in the non-equilibrium exciton superfluids. We also explore the input–output relations between various exciton correlation functions and those of emitted photons such as the angle resolved photon power spectrum, phase sensitive two mode squeezing spectrum and two photon correlations. Applications to possible superfluids in the exciton–polariton systems are also mentioned. For a comparison, using conventional imaginary time formalism, we also calculate all the exciton correlation functions in an equilibrium dissipative exciton superfluid in the electron–electron coupled semi-conductor bilayers at the quantum Hall regime at the total filling factor ν T =1. We stress the analogies and also important differences between the correlations functions in the two exciton superfluid systems. - Highlights: ► Establish the relations between photoluminescence and transport measurements. ► Stress the

High-pressure high-temperature stability of hcp-Ir_xOs_1-x (x = 0.50 and 0.55) alloys

Energy Technology Data Exchange (ETDEWEB)

Yusenko, Kirill V.; Bykova, Elena; Bykov, Maxim; Gromilov, Sergey A.; Kurnosov, Alexander V.; Prescher, Clemens; Prakapenka, Vitali B.; Crichton, Wilson A.; Hanfland, Michael; Margadonna, Serena; Dubrovinsky, Leonid S.

2016-12-23

Hcp-Ir_0.55Os_0.45 and hcp-Ir_0.50Os_0.50 alloys were synthesised by thermal decomposition of single-source precursors in hydrogen atmosphere. Both alloys correspond to a miscibility gap in the Ir–Os binary phase diagram and therefore are metastable at ambient conditions. An in situ powder X-ray diffraction has been used for a monitoring a formation of hcp-Ir0.55Os0.45 alloy from (NH₄)₂[Ir_0.55Os_0.45Cl₆] precursor. A crystalline intermediate compound and nanodimentional metallic particles with a large concentration of defects has been found as key intermediates in the thermal decomposition process in hydrogen flow. High-temperature stability of titled hcp-structured alloys has been investigated upon compression up to 11 GPa using a multi-anvil press and up to 80 GPa using laser-heated diamond-anvil cells to obtain a phase separation into fcc + hcp mixture. Compressibility curves at room temperature as well as thermal expansion at ambient pressure and under compression up to 80 GPa were collected to obtain thermal expansion coefficients and bulk moduli. hcp-Ir_0.55Os_0.45 alloy shows bulk moduli B0 = 395 GPa. Thermal expansion coefficients were estimated as α = 1.6·10^-5 K^-1 at ambient pressure and α = 0.3·10^-5 K^-1 at 80 GPa. Obtained high-pressure high-temperature data allowed us to construct the first model for pressure-dependent Ir–Os phase diagram.

Stochastic linearization of turbulent dynamics of dispersive waves in equilibrium and non-equilibrium state

International Nuclear Information System (INIS)

Jiang, Shixiao W; Lu, Haihao; Zhou, Douglas; Cai, David

2016-01-01

Characterizing dispersive wave turbulence in the long time dynamics is central to understanding of many natural phenomena, e.g., in atmosphere ocean dynamics, nonlinear optics, and plasma physics. Using the β -Fermi–Pasta–Ulam nonlinear system as a prototypical example, we show that in thermal equilibrium and non-equilibrium steady state the turbulent state even in the strongly nonlinear regime possesses an effective linear stochastic structure in renormalized normal variables. In this framework, we can well characterize the spatiotemporal dynamics, which are dominated by long-wavelength renormalized waves. We further demonstrate that the energy flux is nearly saturated by the long-wavelength renormalized waves in non-equilibrium steady state. The scenario of such effective linear stochastic dynamics can be extended to study turbulent states in other nonlinear wave systems. (paper)

Calculated temperature dependence of elastic constants and phonon dispersion of hcp and bcc beryllium

Science.gov (United States)

Hahn, Steven; Arapan, Sergiu; Harmon, Bruce; Eriksson, Olle

2011-03-01

Conventional first principle methods for calculating lattice dynamics are unable to calculate high temperature thermophysical properties of materials containing modes that are entropically stabilized. In this presentation we use a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD) to study the hcp to bcc transition (1530 K) in beryllium. The SCAILD method goes beyond the harmonic approximation to include phonon-phonon interactions and produces a temperature-dependent phonon dispersion. In the high temperature bcc structure, phonon-phonon interactions dynamically stabilize the N-point phonon. Fits to the calculated phonon dispersion were used to determine the temperature dependence of the elastic constants in the hcp and bcc phases. Work at the Ames Laboratory was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

Calculation of liquid-liquid equilibrium of aqueous two-phase systems using a chemical-theory-based excess Gibbs energy model

Directory of Open Access Journals (Sweden)

Pessôa Filho P. A.

2004-01-01

Full Text Available Mixtures containing compounds that undergo hydrogen bonding show large deviations from ideal behavior. These deviations can be accounted for through chemical theory, according to which the formation of a hydrogen bond can be treated as a chemical reaction. This chemical equilibrium needs to be taken into account when applying stability criteria and carrying out phase equilibrium calculations. In this work, we illustrate the application of the stability criteria to establish the conditions under which a liquid-phase split may occur and the subsequent calculation of liquid-liquid equilibrium using a chemical-theory-modified Flory-Huggins equation to describe the non ideality of aqueous two-phase systems composed of poly(ethylene glycol and dextran. The model was found to be able to correlate ternary liquid-liquid diagrams reasonably well by simple adjustment of the polymer-polymer binary interaction parameter.

Spectral non-equilibrium property in homogeneous isotropic turbulence and its implication in subgrid-scale modeling

Energy Technology Data Exchange (ETDEWEB)

Fang, Le [Laboratory of Mathematics and Physics, Ecole Centrale de Pékin, Beihang University, Beijing 100191 (China); Zhu, Ying [Laboratory of Mathematics and Physics, Ecole Centrale de Pékin, Beihang University, Beijing 100191 (China); National Key Laboratory of Science and Technology on Aero-Engine Aero-Thermodynamics, School of Energy and Power Engineering, Beihang University, Beijing 100191 (China); Liu, Yangwei, E-mail: liuyangwei@126.com [National Key Laboratory of Science and Technology on Aero-Engine Aero-Thermodynamics, School of Energy and Power Engineering, Beihang University, Beijing 100191 (China); Lu, Lipeng [National Key Laboratory of Science and Technology on Aero-Engine Aero-Thermodynamics, School of Energy and Power Engineering, Beihang University, Beijing 100191 (China)

2015-10-09

The non-equilibrium property in turbulence is a non-negligible problem in large-eddy simulation but has not yet been systematically considered. The generalization from equilibrium turbulence to non-equilibrium turbulence requires a clear recognition of the non-equilibrium property. As a preliminary step of this recognition, the present letter defines a typical non-equilibrium process, that is, the spectral non-equilibrium process, in homogeneous isotropic turbulence. It is then theoretically investigated by employing the skewness of grid-scale velocity gradient, which permits the decomposition of resolved velocity field into an equilibrium one and a time-reversed one. Based on this decomposition, an improved Smagorinsky model is proposed to correct the non-equilibrium behavior of the traditional Smagorinsky model. The present study is expected to shed light on the future studies of more generalized non-equilibrium turbulent flows. - Highlights: • A spectral non-equilibrium process in isotropic turbulence is defined theoretically. • A decomposition method is proposed to divide a non-equilibrium turbulence field. • An improved Smagorinsky model is proposed to correct the non-equilibrium behavior.

Non-equilibrium concentration fluctuations in binary liquids with realistic boundary conditions.

Science.gov (United States)

Ortiz de Zárate, J M; Kirkpatrick, T R; Sengers, J V

2015-09-01

Because of the spatially long-ranged nature of spontaneous fluctuations in thermal non-equilibrium systems, they are affected by boundary conditions for the fluctuating hydrodynamic variables. In this paper we consider a liquid mixture between two rigid and impervious plates with a stationary concentration gradient resulting from a temperature gradient through the Soret effect. For liquid mixtures with large Lewis and Schmidt numbers, we are able to obtain explicit analytical expressions for the intensity of the non-equilibrium concentration fluctuations as a function of the frequency ω and the wave number q of the fluctuations. In addition we elucidate the spatial dependence of the intensity of the non-equilibrium fluctuations responsible for a non-equilibrium Casimir effect.

The entropy concept for non-equilibrium states.

Science.gov (United States)

Lieb, Elliott H; Yngvason, Jakob

2013-10-08

In earlier work, we presented a foundation for the second law of classical thermodynamics in terms of the entropy principle. More precisely, we provided an empirically accessible axiomatic derivation of an entropy function defined on all equilibrium states of all systems that has the appropriate additivity and scaling properties, and whose increase is a necessary and sufficient condition for an adiabatic process between two states to be possible. Here, after a brief review of this approach, we address the question of defining entropy for non-equilibrium states. Our conclusion is that it is generally not possible to find a unique entropy that has all relevant physical properties. We do show, however, that one can define two entropy functions, called S - and S + , which, taken together, delimit the range of adiabatic processes that can occur between non-equilibrium states. The concept of comparability of states with respect to adiabatic changes plays an important role in our reasoning.

Phase transformations and systems driven far from equilibrium

International Nuclear Information System (INIS)

Ma, E.; Atzmon, M.; Bellon, P.; Trivedi, R.

1998-01-01

This volume compiles invited and contributed papers that were presented at Symposium B of the 1997 Materials Research Society Fall Meeting, Phase Transformations and Systems Driven Far From Equilibrium, which was held December 1--5, in Boston, Massachusetts. While this symposium followed the tradition of previous MRS symposia on the fundamental topic of phase transformations, this year the emphasis was on materials systems driven far from equilibrium. The central theme of the majority of the work presented is the understanding of the thermodynamics and kinetics of phase transformations, with significant coverage of metastable materials and externally forced transformations driven, for example, by energy beams or mechanical deformation. The papers are arranged in seven sections: solidification theory and experiments; nucleation; solid state transformations and microstructural evolution; beam-induced transformations; amorphous solids; interfacial and thin film transformations; and nanophases and mechanical alloying. One hundred three papers have been processed separately for inclusion on the data base

Force-dominated non-equilibrium oxidation kinetics of tantalum

International Nuclear Information System (INIS)

Kar, Prasenjit; Wang, Ke; Liang, Hong

2008-01-01

Using a combined electrochemical and mechanical manipulation technique, we compared the equilibrium and non-equilibrium oxidation processes and states of tantalum. Experimentally, a setup was developed with an electrochemical system attached to a sliding mechanical configuration capable of friction force measurement. The surface chemistry of a sliding surface, i.e., tantalum, was modified through the electrolyte. The mechanically applied force was fixed and the dynamics of the surface was monitored in situ through a force sensor. The formation of non-equilibrium oxidation states of tantalum was found in oxidation limiting environment of acetic acid. An oxidative environment of deionized water saturated with KCl was used as comparison. We proposed a modified Arrhenius-Eyring equation in which the mechanical factor was considered. We found that the mechanical energy induced the non-stable-state reactions leading to metastable oxidation states of tantalum. This equation can be used to predict mechanochemical reactions that are important in many industrial applications

Relation between absorbed dose, charged particle equilibrium and nuclear transformations: A non-equilibrium thermodynamics point of view

International Nuclear Information System (INIS)

Alvarez-Romero, J. T.

2006-01-01

We present a discussion to show that the absorbed dose D is a time-dependent function. This time dependence is demonstrated based on the concepts of charged particle equilibrium and on radiation equilibrium within the context of thermodynamic non-equilibrium. In the latter, the time dependence is due to changes of the rest mass energy of the nuclei and elementary particles involved in the terms ΣQ and Q that appear in the definitions of energy imparted ε and energy deposit ε i , respectively. In fact, nothing is said about the averaging operation of the non-stochastic quantity mean energy imparted ε-bar, which is used in the definition of D according to ICRU 60. It is shown in this research that the averaging operation necessary to define the ε-bar employed to get D cannot be performed with an equilibrium statistical operator ρ(r) as could be expected. Rather, the operation has to be defined with a time-dependent non-equilibrium statistical operator (r, t) therefore, D is a time-dependent function D(r, t). (authors)

Non-equilibrium many body dynamics

International Nuclear Information System (INIS)

Creutz, M.; Gyulassy, M.

1997-01-01

This Riken BNL Research Center Symposium on Non-Equilibrium Many Body Physics was held on September 23-25, 1997 as part of the official opening ceremony of the Center at Brookhaven National Lab. A major objective of theoretical work at the center is to elaborate on the full spectrum of strong interaction physics based on QCD, including the physics of confinement and chiral symmetry breaking, the parton structure of hadrons and nuclei, and the phenomenology of ultra-relativistic nuclear collisions related to the up-coming experiments at RHIC. The opportunities and challenges of nuclear and particle physics in this area naturally involve aspects of the many body problem common to many other fields. The aim of this symposium was to find common theoretical threads in the area of non-equilibrium physics and modern transport theories. The program consisted of invited talks on a variety topics from the fields of atomic, condensed matter, plasma, astrophysics, cosmology, and chemistry, in addition to nuclear and particle physics. Separate abstracts have been indexed into the database for contributions to this workshop

Non-equilibrium many body dynamics

Energy Technology Data Exchange (ETDEWEB)

Creutz, M.; Gyulassy, M.

1997-09-22

This Riken BNL Research Center Symposium on Non-Equilibrium Many Body Physics was held on September 23-25, 1997 as part of the official opening ceremony of the Center at Brookhaven National Lab. A major objective of theoretical work at the center is to elaborate on the full spectrum of strong interaction physics based on QCD, including the physics of confinement and chiral symmetry breaking, the parton structure of hadrons and nuclei, and the phenomenology of ultra-relativistic nuclear collisions related to the up-coming experiments at RHIC. The opportunities and challenges of nuclear and particle physics in this area naturally involve aspects of the many body problem common to many other fields. The aim of this symposium was to find common theoretical threads in the area of non-equilibrium physics and modern transport theories. The program consisted of invited talks on a variety topics from the fields of atomic, condensed matter, plasma, astrophysics, cosmology, and chemistry, in addition to nuclear and particle physics. Separate abstracts have been indexed into the database for contributions to this workshop.

Non-equilibrium solid-to-plasma transition dynamics using XANES diagnostic

Energy Technology Data Exchange (ETDEWEB)

Dorchies, F., E-mail: dorchies@celia.u-bordeaux1.fr [Univ. Bordeaux, CNRS, CEA, CELIA (Centre Lasers Intenses et Applications), UMR 5107, F-33400 Talence (France); Recoules, V. [CEA-DAM-DIF, F-91297 Arpajon (France)

2016-10-31

The advent of femtosecond lasers has shed new light on non-equilibrium high energy density physics. The ultrafast energy absorption by electrons and the finite rate of their energy transfer to the lattice creates non-equilibrium states of matter, triggering a new class of non-thermal processes from the ambient solid up to extreme conditions of temperature and pressure, referred as the warm dense matter regime. The dynamical interplay between electron and atomic structures is the key issue that drives the ultrafast phase transitions dynamics. Bond weakening or bond hardening are predicted, but strongly depends on the material considered. Many studies have been conducted but this physics is still poorly understood. The experimental tools used up-to-now have provided an incomplete insight. Pure optical techniques measure only indirectly atomic motion through changes in the dielectric function whereas X-ray or electron diffraction only probes the average long-range order. This review is dedicated to recent developments in time-resolved X-ray absorption near-edge spectroscopy, which is expected to give a more complete picture by probing simultaneously the modifications of the near-continuum electron and local atomic structures. Results are reported for three different types of metals (simple, transition and noble metals) in which a confrontation has been carried out between measurements and ab initio simulations.

Decay of non-equilibrium polariton condensate in semiconductors

International Nuclear Information System (INIS)

Beloussov, I.V.; Shvera, Y.M.

1993-08-01

Excitation dynamics of polariton quantum fluctuations arising in direct-gap semi-conductor as a result of parametric decay of non-equilibrium polariton condensate with non-zero wave vector is studied. The predominant mechanism of polariton scattering is supposed to be exciton-exciton interaction. Steady state which corresponds to the case of dynamic equilibrium between the polariton condensate and quantum fluctuations is obtained. Distribution functions of non-condensate polaritons are localized in the resonant regions, corresponding to two-particle excitation of polaritons from the condensate. The spectrum of elementary excitations in steady state coincides with usual polariton energy with the shift proportional to initial density of polariton condensate. (author). 25 refs

Non-equilibrium scaling analysis of the Kondo model with voltage bias

International Nuclear Information System (INIS)

Fritsch, Peter; Kehrein, Stefan

2009-01-01

The quintessential description of Kondo physics in equilibrium is obtained within a scaling picture that shows the buildup of Kondo screening at low temperature. For the non-equilibrium Kondo model with a voltage bias, the key new feature are decoherence effects due to the current across the impurity. In the present paper, we show how one can develop a consistent framework for studying the non-equilibrium Kondo model within a scaling picture of infinitesimal unitary transformations (flow equations). Decoherence effects appear naturally in third order of the β-function and dominate the Hamiltonian flow for sufficiently large voltage bias. We work out the spin dynamics in non-equilibrium and compare it with finite temperature equilibrium results. In particular, we report on the behavior of the static spin susceptibility including leading logarithmic corrections and compare it with the celebrated equilibrium result as a function of temperature.

Non-equilibrium dynamics of one-dimensional Bose gases

International Nuclear Information System (INIS)

Langen, T.

2013-01-01

Understanding the non-equilibrium dynamics of isolated quantum many-body systems is an open problem on vastly different energy, length, and time scales. Examples range from the dynamics of the early universe and heavy-ion collisions to the subtle coherence and transport properties in condensed matter physics. However, realizations of such quantum many-body systems, which are both well isolated from the environment and accessible to experimental study are scarce. This thesis presents a series of experiments with ultracold one-dimensional Bose gases. These gases combine a nearly perfect isolation from the environment with many well-established methods to manipulate and probe their quantum states. This makes them an ideal model system to explore the physics of quantum many body systems out of equilibrium. In the experiments, a well-defined non-equilibrium state is created by splitting a single one-dimensional gas coherently into two parts. The relaxation of this state is probed using matter-wave interferometry. The Observations reveal the emergence of a prethermalized steady state which differs strongly from thermal equilibrium. Such thermal-like states had previously been predicted for a large variety of systems, but never been observed directly. Studying the relaxation process in further detail shows that the thermal correlations of the prethermalized state emerge locally in their final form and propagate through the system in a light-cone-like evolution. This provides first experimental evidence for the local relaxation conjecture, which links relaxation processes in quantum many-body systems to the propagation of correlations. Furthermore, engineering the initial state of the evolution demonstrates that the prethermalized state is described by a generalized Gibbs ensemble, an observation which substantiates the importance of this ensemble as an extension of standard statistical mechanics. Finally, an experiment is presented, where pairs of gases with an atom

The onset of double diffusive convection in a viscoelastic fluid-saturated porous layer with non-equilibrium model.

Directory of Open Access Journals (Sweden)

Zhixin Yang

Full Text Available The onset of double diffusive convection in a viscoelastic fluid-saturated porous layer is studied when the fluid and solid phase are not in local thermal equilibrium. The modified Darcy model is used for the momentum equation and a two-field model is used for energy equation each representing the fluid and solid phases separately. The effect of thermal non-equilibrium on the onset of double diffusive convection is discussed. The critical Rayleigh number and the corresponding wave number for the exchange of stability and over-stability are obtained, and the onset criterion for stationary and oscillatory convection is derived analytically and discussed numerically.

A two-temperature chemical non-equilibrium modeling of DC arc plasma

International Nuclear Information System (INIS)

Qian Haiyang; Wu Bin

2011-01-01

To a better understanding of non-equilibrium characteristics of DC arc plasma,a two-dimensional axisymmetric two-temperature chemical non-equilibrium (2T-NCE) model is applied for direct current arc argon plasma generator with water-cooled constrictor at atmospheric pressure. The results show that the electron temperature and heavy particle temperature has a relationship under different working parameters, indicating that DC arc plasma has a strong non-equilibrium characteristic, and the variation is obvious. (authors)

How should we understand non-equilibrium many-body steady states?

Science.gov (United States)

Maghrebi, Mohammad; Gorshkov, Alexey

: Many-body systems with both coherent dynamics and dissipation constitute a rich class of models which are nevertheless much less explored than their dissipationless counterparts. The advent of numerous experimental platforms that simulate such dynamics poses an immediate challenge to systematically understand and classify these models. In particular, nontrivial many-body states emerge as steady states under non-equilibrium dynamics. In this talk, I use a field-theoretic approach based on the Keldysh formalism to study nonequilibrium phases and phase transitions in such models. I show that an effective temperature generically emerges as a result of dissipation, and the universal behavior including the dynamics near the steady state is described by a thermodynamic universality class. In the end, I will also discuss possibilities that go beyond the paradigm of an effective thermodynamic behavior.

Equilibrium-phase MR angiography: Comparison of unspecific extracellular and protein-binding gadolinium-based contrast media with respect to image quality.

Science.gov (United States)

Erb-Eigner, Katharina; Taupitz, Matthias; Asbach, Patrick

2016-01-01

The purpose of this study was to compare contrast and image quality of whole-body equilibrium-phase high-spatial-resolution MR angiography using a non-protein-binding unspecific extracellular gadolinium-based contrast medium with that of two contrast media with different protein-binding properties. 45 patients were examined using either 15 mL of gadobutrol (non-protein-binding, n = 15), 32 mL of gadobenate dimeglumine (weakly protein binding, n = 15) or 11 mL gadofosveset trisodium (protein binding, n = 15) followed by equilibrium-phase high-spatial-resolution MR-angiography of four consecutive anatomic regions. The time elapsed between the contrast injection and the beginning of the equilibrium-phase image acquisition in the respective region was measured and was up to 21 min. Signal intensity was measured in two vessels per region and in muscle tissue. Relative contrast (RC) values were calculated. Vessel contrast, artifacts and image quality were rated by two radiologists in consensus on a five-point scale. Compared with gadobutrol, gadofosveset trisodium revealed significantly higher RC values only when acquired later than 15 min after bolus injection. Otherwise, no significant differences between the three contrast media were found regarding vascular contrast and image quality. Equilibrium-phase high-spatial-resolution MR-angiography using a weakly protein-binding or even non-protein-binding contrast medium is equivalent to using a stronger protein-binding contrast medium when image acquisition is within the first 15 min after contrast injection, and allows depiction of the vasculature with high contrast and image quality. The protein-binding contrast medium was superior for imaging only later than 15 min after contrast medium injection. Copyright © 2015 John Wiley & Sons, Ltd.

Analysis of three-phase equilibrium conditions for methane hydrate by isometric-isothermal molecular dynamics simulations

Science.gov (United States)

Yuhara, Daisuke; Brumby, Paul E.; Wu, David T.; Sum, Amadeu K.; Yasuoka, Kenji

2018-05-01

To develop prediction methods of three-phase equilibrium (coexistence) conditions of methane hydrate by molecular simulations, we examined the use of NVT (isometric-isothermal) molecular dynamics (MD) simulations. NVT MD simulations of coexisting solid hydrate, liquid water, and vapor methane phases were performed at four different temperatures, namely, 285, 290, 295, and 300 K. NVT simulations do not require complex pressure control schemes in multi-phase systems, and the growth or dissociation of the hydrate phase can lead to significant pressure changes in the approach toward equilibrium conditions. We found that the calculated equilibrium pressures tended to be higher than those reported by previous NPT (isobaric-isothermal) simulation studies using the same water model. The deviations of equilibrium conditions from previous simulation studies are mainly attributable to the employed calculation methods of pressure and Lennard-Jones interactions. We monitored the pressure in the methane phase, far from the interfaces with other phases, and confirmed that it was higher than the total pressure of the system calculated by previous studies. This fact clearly highlights the difficulties associated with the pressure calculation and control for multi-phase systems. The treatment of Lennard-Jones interactions without tail corrections in MD simulations also contributes to the overestimation of equilibrium pressure. Although improvements are still required to obtain accurate equilibrium conditions, NVT MD simulations exhibit potential for the prediction of equilibrium conditions of multi-phase systems.

Analysis of three-phase equilibrium conditions for methane hydrate by isometric-isothermal molecular dynamics simulations.

Science.gov (United States)

Yuhara, Daisuke; Brumby, Paul E; Wu, David T; Sum, Amadeu K; Yasuoka, Kenji

2018-05-14

To develop prediction methods of three-phase equilibrium (coexistence) conditions of methane hydrate by molecular simulations, we examined the use of NVT (isometric-isothermal) molecular dynamics (MD) simulations. NVT MD simulations of coexisting solid hydrate, liquid water, and vapor methane phases were performed at four different temperatures, namely, 285, 290, 295, and 300 K. NVT simulations do not require complex pressure control schemes in multi-phase systems, and the growth or dissociation of the hydrate phase can lead to significant pressure changes in the approach toward equilibrium conditions. We found that the calculated equilibrium pressures tended to be higher than those reported by previous NPT (isobaric-isothermal) simulation studies using the same water model. The deviations of equilibrium conditions from previous simulation studies are mainly attributable to the employed calculation methods of pressure and Lennard-Jones interactions. We monitored the pressure in the methane phase, far from the interfaces with other phases, and confirmed that it was higher than the total pressure of the system calculated by previous studies. This fact clearly highlights the difficulties associated with the pressure calculation and control for multi-phase systems. The treatment of Lennard-Jones interactions without tail corrections in MD simulations also contributes to the overestimation of equilibrium pressure. Although improvements are still required to obtain accurate equilibrium conditions, NVT MD simulations exhibit potential for the prediction of equilibrium conditions of multi-phase systems.

Influence of the intermediate bcc phase on the evolution of superfluid inclusions in hcp matrix 3He-4He

International Nuclear Information System (INIS)

Birchenko, A.P.; Mikhin, N.P.; Neoneta, A.S.; Rudavskij, Eh.Ya.; Fisun, Ya.Yu.

2016-01-01

The evolution of liquid inclusions which are formed in the hcp matrix by rapid cooling of the 3 He- 4 He solution containing 1.05% 3 He was studied by pulse NMR. The diffusion coefficient of 3 He in the liquid was measured by two-pulses spin-echo method during evolution of the inclusions. Measurements were carried out at 1.67 K which corresponds to the bcc phase existence in the phase diagram, as well as at 1.38 K, where the bcc phase is absent. It is found that in the process of the evolution, in both cases the size of the liquid inclusions is less than diffusion length and so the diffusion is restricted. The measured restricted dif-fusion coefficient allowed to find the characteristic size of the inclusions. In the first case, during the evolution of liquid inclusions, dendrites of intermediate bcc phase is forming and the inclusions are separating into a lot of smaller droplets. Due to the rapid growth of the bcc dendrites, the droplet size decreases rapidly, and the process comes to disappearance of bcc phase and an amorphous state appearance. The results obtained by measuring the diffusion coefficient, correlated with the behavior of the spin-lattice relaxation time in such a system. In the second case at a lower temperature bcc phase is not formed, and the size of the liquid inclusions decreases very slow until the completion of their solidification.

Dislocation Structure and Mobility in Hcp Rare-Gas Solids: Quantum versus Classical

Directory of Open Access Journals (Sweden)

Santiago Sempere

2018-01-01

Full Text Available We study the structural and mobility properties of edge dislocations in rare-gas crystals with the hexagonal close-packed (hcp structure by using classical simulation techniques. Our results are discussed in the light of recent experimental and theoretical studies on hcp 4 He, an archetypal quantum crystal. According to our simulations classical hcp rare-gas crystals present a strong tendency towards dislocation dissociation into Shockley partials in the basal plane, similarly to what is observed in solid helium. This is due to the presence of a low-energy metastable stacking fault, of the order of 0.1 mJ/m 2 , that can get further reduced by quantum nuclear effects. We compute the minimum shear stress that induces glide of dislocations within the hcp basal plane at zero temperature, namely, the Peierls stress, and find a characteristic value of the order of 1 MPa. This threshold value is similar to the Peierls stress reported for metallic hcp solids (Zr and Cd but orders of magnitude larger than the one estimated for solid helium. We find, however, that in contrast to classical hcp metals but in analogy to solid helium, glide of edge dislocations can be thermally activated at very low temperatures, T∼10 K, in the absence of any applied shear stress.

Non-equilibrium Dynamics, Thermalization and Entropy Production

International Nuclear Information System (INIS)

Hinrichsen, Haye; Janotta, Peter; Gogolin, Christian

2011-01-01

This paper addresses fundamental aspects of statistical mechanics such as the motivation of a classical state space with spontaneous transitions, the meaning of non-equilibrium in the context of thermalization, and the justification of these concepts from the quantum-mechanical point of view. After an introductory part we focus on the problem of entropy production in non-equilibrium systems. In particular, the generally accepted formula for entropy production in the environment is analyzed from a critical perspective. It is shown that this formula is only valid in the limit of separated time scales of the system's and the environmental degrees of freedom. Finally, we present an alternative simple proof of the fluctuation theorem.

Post-CHF heat transfer: a non-equilibrium, relaxation model

International Nuclear Information System (INIS)

Jones, O.C. Jr.; Zuber, N.

1977-01-01

Existing phenomenological models of heat transfer in the non-equilibrium, liquid-deficient, dispersed flow regime can sometimes predict the thermal behavior fairly well but are quite complex, requiring coupled simultaneous differential equations to describe the axial gradients of mass and energy along with those of droplet acceleration and size. In addition, empirical relations are required to express the droplet breakup and increased effective heat transfer due to holdup. This report describes the development of a different approach to the problem. It is shown that the non-equilibrium component of the total energy can be expressed as a first order, inhomogeneous relaxation equation in terms of one variable coefficient termed the Superheat Relaxation number. A demonstration is provided to show that this relaxation number can be correlated using local variables in such a manner to allow the single non-equilibrium equation to accurately calculate the effects of mass velocity and heat flux along with tube length, diameter, and critical quality for equilibrium qualities from 0.13 to over 3.0

Pre-melting hcp to bcc Transition in Beryllium: A Study by First-Principles Phonon Quasiparticle Approach

Science.gov (United States)

Zhang, D. B., Sr.

2017-12-01

Beryllium (Be) is an important material with wide applications ranging from aerospace components to X-ray equipments. Yet a precise understanding of its phase diagram remains elusive. We have investigated the phase stability of Be using a recently developed hybrid free energy computation method that accounts for anharmonic effects by invoking phonon quasiparticles. We find that the hcp to bcc transition occurs near the melting curve at 0

Non-equilibrium plasma chemistry at high pressure and its applications

International Nuclear Information System (INIS)

Bai Xiyao; Zhang Zhitao; Bai Mindong; Zhu Qiaoying

2000-01-01

A review is presented of research and development of gas discharge and non-equilibrium plasma including, new ideas of non-equilibrium plasma at high gas pressure. With special technology, strong electric fields (>400 Td) can be achieved by which electrons are accelerated suddenly, becoming high energy electrons (> 10 eV) at high pressure. On impact with the electrons, the gas molecules dissociate into ions, atomic ions, atoms and free radicals, and new substances or molecules can be synthesized through custom design. Chemical reaction difficult to achieve by conventional method can be realized or accelerated. Non-equilibrium plasma chemistry at high pressure has wide application prospects

X-ray scattering studies of non-equilibrium ordering processes

International Nuclear Information System (INIS)

Nagler, S.E.

1990-01-01

We report on the progress of our project entitled ''X-ray Scattering of Non-Equilibrium Ordering Processes.'' During the past year we have made the first synchrotron measurements of ordering in Cu 3 Au have revealed the presence of an intermediate, non-equilibrium ordered state. Preliminary work involving x-ray magnetic scattering has been carried out. Work is continuing in these areas as well as on related problems. 5 refs

Molecular dynamics study of CO2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

Science.gov (United States)

English, Niall J; Clarke, Elaine T

2013-09-07

Equilibrium and non-equilibrium molecular dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar CO2 hydrate interfaces in liquid water at 300-320 K. Different guest compositions, at 85%, 95%, and 100% of maximum theoretical occupation, led to statistically-significant differences in the observed initial dissociation rates. The melting temperatures of each interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model developed previously was applied to fit the observed dissociation profiles, and this helps to identify clearly two distinct régimes of break-up; a second well-defined region is essentially independent of composition and temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. From equilibrium MD of the two-phase systems at their melting point, the relaxation times of the auto-correlation functions of fluctuations in number of enclathrated guest molecules were used as a basis for comparison of the variation in the underlying, non-equilibrium, thermal-driven dissociation rates via Onsager's hypothesis, and statistically significant differences were found, confirming the value of a fluctuation-dissipation approach in this case.

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

Energy Technology Data Exchange (ETDEWEB)

Zhang, W.; Panesi, M., E-mail: mpanesi@illinois.edu [University of Illinois at Urbana-Champaign, Urbana, Illinois 61822 (United States); Lani, A. [Von Karman Institute for Fluid Dynamics, Rhode-Saint-Genèse (Belgium)

2016-07-15

This work addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) A Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.

Modeling and numerical analysis of non-equilibrium two-phase flows; Modelisation et analyse numerique des ecoulements diphasiques en desequilibre

Energy Technology Data Exchange (ETDEWEB)

Rascle, P.; El Amine, K. [Electricite de France (EDF), Direction des Etudes et Recherches, 92 - Clamart (France)

1997-12-31

We are interested in the numerical approximation of two-fluid models of nonequilibrium two-phase flows described by six balance equations. We introduce an original splitting technique of the system of equations. This technique is derived in a way such that single phase Riemann solvers may be used: moreover, it allows a straightforward extension to various and detailed exchange source terms. The properties of the fluids are first approached by state equations of ideal gas type and then extended to real fluids. For the construction of numerical schemes , the hyperbolicity of the full system is not necessary. When based on suitable kinetic unwind schemes, the algorithm can compute flow regimes evolving from mixture to single phase flows and vice versa. The whole scheme preserves the physical features of all the variables which remain in the set of physical states. Several stiff numerical tests, such as phase separation and phase transition are displayed in order to highlight the efficiency of the proposed method. The document is a PhD thesis divided in 6 chapters and two annexes. They are entitled: 1. - Introduction (in French), 2. - Two-phase flow, modelling and hyperbolicity (in French), 3. - A numerical method using upwind schemes for the resolution of two-phase flows without exchange terms (in English), 4. - A numerical scheme for one-phase flow of real fluids (in English), 5. - An upwind numerical for non-equilibrium two-phase flows (in English), 6. - The treatment of boundary conditions (in English), A.1. The Perthame scheme (in English) and A.2. The Roe scheme (in English). 136 refs. This document represents a PhD thesis in the speciality Applied Mathematics presented par Khalid El Amine to the Universite Paris 6.

Evaluating equilibrium and non-equilibrium transport of bromide and isoproturon in disturbed and undisturbed soil columns

Science.gov (United States)

Dousset, S.; Thevenot, M.; Pot, V.; Šimunek, J.; Andreux, F.

2007-12-01

In this study, displacement experiments of isoproturon were conducted in disturbed and undisturbed columns of a silty clay loam soil under similar rainfall intensities. Solute transport occurred under saturated conditions in the undisturbed soil and under unsaturated conditions in the sieved soil because of a greater bulk density of the compacted undisturbed soil compared to the sieved soil. The objective of this work was to determine transport characteristics of isoproturon relative to bromide tracer. Triplicate column experiments were performed with sieved (structure partially destroyed to simulate conventional tillage) and undisturbed (structure preserved) soils. Bromide experimental breakthrough curves were analyzed using convective-dispersive and dual-permeability (DP) models (HYDRUS-1D). Isoproturon breakthrough curves (BTCs) were analyzed using the DP model that considered either chemical equilibrium or non-equilibrium transport. The DP model described the bromide elution curves of the sieved soil columns well, whereas it overestimated the tailing of the bromide BTCs of the undisturbed soil columns. A higher degree of physical non-equilibrium was found in the undisturbed soil, where 56% of total water was contained in the slow-flow matrix, compared to 26% in the sieved soil. Isoproturon BTCs were best described in both sieved and undisturbed soil columns using the DP model combined with the chemical non-equilibrium. Higher degradation rates were obtained in the transport experiments than in batch studies, for both soils. This was likely caused by hysteresis in sorption of isoproturon. However, it cannot be ruled out that higher degradation rates were due, at least in part, to the adopted first-order model. Results showed that for similar rainfall intensity, physical and chemical non-equilibrium were greater in the saturated undisturbed soil than in the unsaturated sieved soil. Results also suggested faster transport of isoproturon in the undisturbed soil due

Influence of pre-strain on thermal stability of non-equilibrium microstructures in a low alloy steel

International Nuclear Information System (INIS)

Sun, Chao; Yang, Shanwu; Wang, Xian; Zhang, Rui; He, Xinlai

2013-01-01

Highlights: ► High pre-strain and low pre-strain influence differently on thermal stability of non-equilibrium microstructures. ► High pre-strain, in which dislocation sources can be actuated and dislocation density is increased excessively, will markedly promote recrystallization. ► Low pre-strain, in which dislocations are induced to redistribute into a low-energy structure, can slow down microstructure evolution. -- Abstract: Non-equilibrium microstructures in steels including martensite and bainite, which are main phases in current high strength steels, possess high strength and hardness. However, these microstructures are metastable due to their high density of crystal defects. In the present investigation, hardness test, optical microscopy and electron microscopy have been carried out to detect microstructure evolution in a low alloy steel, which was reheated and held isothermally at 550 °C. Special emphasis was put on influence of pre-strain on thermal stability of non-equilibrium microstructures. It is found that high pre-strain, in which dislocation sources can be actuated and dislocation density is increased excessively, will markedly promote recrystallization of non-equilibrium microstructures at 550 °C, while low pre-strain, in which only can mono-glide of dislocations can be operated in each grain and dislocations are induced to redistribute into a low-energy structure, can slow down microstructure evolution

Light-induced electronic non-equilibrium in plasmonic particles.

Science.gov (United States)

Kornbluth, Mordechai; Nitzan, Abraham; Seideman, Tamar

2013-05-07

We consider the transient non-equilibrium electronic distribution that is created in a metal nanoparticle upon plasmon excitation. Following light absorption, the created plasmons decohere within a few femtoseconds, producing uncorrelated electron-hole pairs. The corresponding non-thermal electronic distribution evolves in response to the photo-exciting pulse and to subsequent relaxation processes. First, on the femtosecond timescale, the electronic subsystem relaxes to a Fermi-Dirac distribution characterized by an electronic temperature. Next, within picoseconds, thermalization with the underlying lattice phonons leads to a hot particle in internal equilibrium that subsequently equilibrates with the environment. Here we focus on the early stage of this multistep relaxation process, and on the properties of the ensuing non-equilibrium electronic distribution. We consider the form of this distribution as derived from the balance between the optical absorption and the subsequent relaxation processes, and discuss its implication for (a) heating of illuminated plasmonic particles, (b) the possibility to optically induce current in junctions, and (c) the prospect for experimental observation of such light-driven transport phenomena.

NON-EQUILIBRIUM HELIUM IONIZATION IN AN MHD SIMULATION OF THE SOLAR ATMOSPHERE

International Nuclear Information System (INIS)

Golding, Thomas Peter; Carlsson, Mats; Leenaarts, Jorrit

2016-01-01

The ionization state of the gas in the dynamic solar chromosphere can depart strongly from the instantaneous statistical equilibrium commonly assumed in numerical modeling. We improve on earlier simulations of the solar atmosphere that only included non-equilibrium hydrogen ionization by performing a 2D radiation-magnetohydrodynamics simulation featuring non-equilibrium ionization of both hydrogen and helium. The simulation includes the effect of hydrogen Lyα and the EUV radiation from the corona on the ionization and heating of the atmosphere. Details on code implementation are given. We obtain helium ion fractions that are far from their equilibrium values. Comparison with models with local thermodynamic equilibrium (LTE) ionization shows that non-equilibrium helium ionization leads to higher temperatures in wavefronts and lower temperatures in the gas between shocks. Assuming LTE ionization results in a thermostat-like behavior with matter accumulating around the temperatures where the LTE ionization fractions change rapidly. Comparison of DEM curves computed from our models shows that non-equilibrium ionization leads to more radiating material in the temperature range 11–18 kK, compared to models with LTE helium ionization. We conclude that non-equilibrium helium ionization is important for the dynamics and thermal structure of the upper chromosphere and transition region. It might also help resolve the problem that intensities of chromospheric lines computed from current models are smaller than those observed

Non-equilibrium trajectory dynamics and the kinematics of gliding in a flying snake

International Nuclear Information System (INIS)

Socha, John J; Jafari, Farid; Miklasz, Kevin; Vlachos, Pavlos P

2010-01-01

Given sufficient space, it is possible for gliding animals to reach an equilibrium state with no net forces acting on the body. In contrast, every gliding trajectory must begin with a non-steady component, and the relative importance of this phase is not well understood. Of any terrestrial animal glider, snakes exhibit the greatest active movements, which may affect their trajectory dynamics. Our primary aim was to determine the characteristics of snake gliding during the transition to equilibrium, quantifying changes in velocity, acceleration, and body orientation in the late phase of a glide sequence. We launched 'flying' snakes (Chrysopelea paradisi) from a 15 m tower and recorded the mid-to-end portion of trajectories with four videocameras to reconstruct the snake's body position with mm to cm accuracy. Additionally, we developed a simple analytical model of gliding assuming only steady-state forces of lift, drag and weight acting on the body and used it to explore effects of wing loading, lift-to-drag ratio, and initial velocity on trajectory dynamics. Despite the vertical space provided to transition to steady-state gliding, snakes did not exhibit equilibrium gliding and in fact displayed a net positive acceleration in the vertical axis, an effect also predicted by the analytical model.

Non-equilibrium trajectory dynamics and the kinematics of gliding in a flying snake

Energy Technology Data Exchange (ETDEWEB)

Socha, John J; Jafari, Farid [Engineering Science and Mechanics, Virginia Tech, Blacksburg, VA 24061 (United States); Miklasz, Kevin [Hopkins Marine Station, Stanford University, Pacific Grove, CA 93950 (United States); Vlachos, Pavlos P, E-mail: jjsocha@vt.ed [Department of Mechanical Engineering, Virginia Tech, Blacksburg, VA 24061 (United States)

2010-12-15

Given sufficient space, it is possible for gliding animals to reach an equilibrium state with no net forces acting on the body. In contrast, every gliding trajectory must begin with a non-steady component, and the relative importance of this phase is not well understood. Of any terrestrial animal glider, snakes exhibit the greatest active movements, which may affect their trajectory dynamics. Our primary aim was to determine the characteristics of snake gliding during the transition to equilibrium, quantifying changes in velocity, acceleration, and body orientation in the late phase of a glide sequence. We launched 'flying' snakes (Chrysopelea paradisi) from a 15 m tower and recorded the mid-to-end portion of trajectories with four videocameras to reconstruct the snake's body position with mm to cm accuracy. Additionally, we developed a simple analytical model of gliding assuming only steady-state forces of lift, drag and weight acting on the body and used it to explore effects of wing loading, lift-to-drag ratio, and initial velocity on trajectory dynamics. Despite the vertical space provided to transition to steady-state gliding, snakes did not exhibit equilibrium gliding and in fact displayed a net positive acceleration in the vertical axis, an effect also predicted by the analytical model.

Fragmentation function in non-equilibrium QCD using closed-time path integral formalism

International Nuclear Information System (INIS)

Nayak, Gouranga C.

2009-01-01

In this paper we implement the Schwinger-Keldysh closed-time path integral formalism in non-equilibrium QCD in accordance to the definition of the Collins-Soper fragmentation function. We consider a high-p T parton in QCD medium at initial time τ 0 with an arbitrary non-equilibrium (non-isotropic) distribution function f(vector (p)) fragmenting to a hadron. We formulate the parton-to-hadron fragmentation function in non-equilibrium QCD in the light-cone quantization formalism. It may be possible to include final-state interactions with the medium via a modification of the Wilson lines in this definition of the non-equilibrium fragmentation function. This may be relevant to the study of hadron production from a quark-gluon plasma at RHIC and LHC. (orig.)

Electrolytes: transport properties and non-equilibrium thermodynamics

International Nuclear Information System (INIS)

Miller, D.G.

1980-12-01

This paper presents a review on the application of non-equilibrium thermodynamics to transport in electrolyte solutions, and some recent experimental work and results for mutual diffusion in electrolyte solutions

Investigation on non-equilibrium performance of composite adsorbent for resorption refrigeration

International Nuclear Information System (INIS)

Jiang, L.; Wang, L.W.; Zhou, Z.S.; Zhu, F.Q.; Wang, R.Z.

2016-01-01

Highlights: • Performance of resorption refrigeration is analyzed based on non-equilibrium reaction process. • The porous matrix improves the heat and mass performance of composite adsorbent. • The actual desorption process has the significant hysteresis phenomenon. • The highest energy efficiency of Manganese and Calcium chloride working pair is 0.272. - Abstract: The aims of this paper is to indicate that the non-equilibrium adsorption testing results is more suitable for prediction of real refrigeration performance than equilibrium data. Therefore, a test unit is constructed to test the non-equilibrium performance of different composite adsorbents. The adsorption and desorption quantity are measured and calculated by smart differential pressure transmitter. The non-equilibrium adsorption performances of working pair of Manganese chloride–ammonia, Calcium chloride–ammonia and Ammonium chloride–ammonia are investigated respectively. Results show that hysteresis phenomena happens obviously in non-equilibrium desorption process, which is related with dual variables rather than single variable. Based on the testing results, resorption refrigeration performance is analyzed, in which Manganese chloride is used as high temperature salt (HTS), and Calcium chloride, Ammonium chloride are selected as low temperature salt (LTS) for comparison. Results show that the highest COP and SCP for resorption refrigeration are about 0.272 and 45.6 W/kg, respectively. Performance of Manganese chloride–Calcium chloride and Manganese chloride–Ammonium chloride working pairs are much lower when compared with theoretical data.

Consequences of Molecular-Scale Non-Equilibrium Activity on the Dynamics and Mechanics of Self-Assembled Actin-Based Structures and Materials

Science.gov (United States)

Marshall Mccall, Patrick

turnover on the steady-state properties of collections of filaments remained unclear. Here, I reconstituted tunable, non-equilibrium actin turnover dynamics in entangled solutions of actin filaments as a model of the actin cortex of living cells. We found that this non-equilibrium turnover decouples solution mechanics from microstructure, enabling structurally indistinguishable materials to behave effectively as either viscous fluids or elastic gels. Additionally, we employed computer simulations to identify the dynamical regime in which actin turnover controls the effective viscosity of 2D cross-linked actin networks in the presence of motors. Additionally, I examine in this thesis the localization and self-assembly of actin filaments in condensed liquid phases called polyelectrolyte coacervates as a model membrane-less organelle. We find that concentration of actin through spontaneous partitioning preferentially to the coacervate phase accelerates the assembly of filaments. These filaments then localize to the coacervate-bulk interface, generating particles with visco-elastic shells surrounding liquid cores. In this case, the properties of the condensed phase enable regulation of actin assembly dynamics.

Initial conditions of non-equilibrium quark-gluon plasma evolution

International Nuclear Information System (INIS)

Shmatov, S.V.

2002-01-01

In accordance with the hydrodynamic Bjorken limit, the initial energy density and temperature for a chemical non-equilibrium quark-gluon system formed in the heavy ion collisions at the LHC are computed. The dependence of this value on the type of colliding nuclei and the collision impact parameter is studied. The principle possibility of the non-equilibrium quark-gluon plasma (QGP) formation in the light nuclei collisions is shown. The life time of QGP is calculated. (author)

Non-Equilibrium Liouville and Wigner Equations: Moment Methods and Long-Time Approximations

Directory of Open Access Journals (Sweden)

Ramon F. Álvarez-Estrada

2014-03-01

Full Text Available We treat the non-equilibrium evolution of an open one-particle statistical system, subject to a potential and to an external “heat bath” (hb with negligible dissipation. For the classical equilibrium Boltzmann distribution, Wc,eq, a non-equilibrium three-term hierarchy for moments fulfills Hermiticity, which allows one to justify an approximate long-time thermalization. That gives partial dynamical support to Boltzmann’s Wc,eq, out of the set of classical stationary distributions, Wc;st, also investigated here, for which neither Hermiticity nor that thermalization hold, in general. For closed classical many-particle systems without hb (by using Wc,eq, the long-time approximate thermalization for three-term hierarchies is justified and yields an approximate Lyapunov function and an arrow of time. The largest part of the work treats an open quantum one-particle system through the non-equilibrium Wigner function, W. Weq for a repulsive finite square well is reported. W’s (< 0 in various cases are assumed to be quasi-definite functionals regarding their dependences on momentum (q. That yields orthogonal polynomials, HQ,n(q, for Weq (and for stationary Wst, non-equilibrium moments, Wn, of W and hierarchies. For the first excited state of the harmonic oscillator, its stationary Wst is a quasi-definite functional, and the orthogonal polynomials and three-term hierarchy are studied. In general, the non-equilibrium quantum hierarchies (associated with Weq for the Wn’s are not three-term ones. As an illustration, we outline a non-equilibrium four-term hierarchy and its solution in terms of generalized operator continued fractions. Such structures also allow one to formulate long-time approximations, but make it more difficult to justify thermalization. For large thermal and de Broglie wavelengths, the dominant Weq and a non-equilibrium equation for W are reported: the non-equilibrium hierarchy could plausibly be a three-term one and possibly not

Self-assembly and transformation of hybrid nano-objects and nanostructures under equilibrium and non-equilibrium conditions

Science.gov (United States)

Mann, Stephen

2009-10-01

Understanding how chemically derived processes control the construction and organization of matter across extended and multiple length scales is of growing interest in many areas of materials research. Here we review present equilibrium and non-equilibrium self-assembly approaches to the synthetic construction of discrete hybrid (inorganic-organic) nano-objects and higher-level nanostructured networks. We examine a range of synthetic modalities under equilibrium conditions that give rise to integrative self-assembly (supramolecular wrapping, nanoscale incarceration and nanostructure templating) or higher-order self-assembly (programmed/directed aggregation). We contrast these strategies with processes of transformative self-assembly that use self-organizing media, reaction-diffusion systems and coupled mesophases to produce higher-level hybrid structures under non-equilibrium conditions. Key elements of the constructional codes associated with these processes are identified with regard to existing theoretical knowledge, and presented as a heuristic guideline for the rational design of hybrid nano-objects and nanomaterials.

Equilibrium and non-equilibrium cluster phases in colloids with competing interactions

NARCIS (Netherlands)

Mani, Ethayaraja; Lechner, Wolfgang; Kegel, Willem K.; Bolhuis, Peter G.

2014-01-01

The phase behavior of colloids that interact via competing interactions-short-range attraction and long-range repulsion-is studied by computer simulation. In particular, for a fixed strength and range of repulsion, the effect of the strength of an attractive interaction (ε) on the phase behavior is

The second-order description of rotational non-equilibrium effects in polyatomic gases

Science.gov (United States)

Myong, Rho Shin

2017-11-01

The conventional description of gases is based on the physical laws of conservation (mass, momentum, and energy) in conjunction with the first-order constitutive laws, the two-century old so-called Navier-Stokes-Fourier (NSF) equation based on a critical assumption made by Stokes in 1845 that the bulk viscosity vanishes. While the Stokes' assumption is certainly legitimate in the case of dilute monatomic gases, ever increasing evidences, however, now indicate that such is not the case, in particular, in the case of polyatomic gases-like nitrogen and carbon dioxide-far-from local thermal equilibrium. It should be noted that, from room temperature acoustic attenuation data, the bulk viscosity for carbon dioxide is three orders of magnitude larger than its shear viscosity. In this study, this fundamental issue in compressible gas dynamics is revisited and the second-order constitutive laws are derived by starting from the Boltzmann-Curtiss kinetic equation. Then the topology of the second-order nonlinear coupled constitutive relations in phase space is investigated. Finally, the shock-vortex interaction problem where the strong interaction of two important thermal (translational and rotational) non-equilibrium phenomena occurs is considered in order to highlight the rotational non-equilibrium effects in polyatomic gases. This work was supported by the National Research Foundation of South Korea (NRF 2017-R1A2B2-007634).

Non-equilibrium umbrella sampling applied to force spectroscopy of soft matter.

Science.gov (United States)

Gao, Y X; Wang, G M; Williams, D R M; Williams, Stephen R; Evans, Denis J; Sevick, E M

2012-02-07

Physical systems often respond on a timescale which is longer than that of the measurement. This is particularly true in soft matter where direct experimental measurement, for example in force spectroscopy, drives the soft system out of equilibrium and provides a non-equilibrium measure. Here we demonstrate experimentally for the first time that equilibrium physical quantities (such as the mean square displacement) can be obtained from non-equilibrium measurements via umbrella sampling. Our model experimental system is a bead fluctuating in a time-varying optical trap. We also show this for simulated force spectroscopy on a complex soft molecule--a piston-rotaxane.

Gibbs energy modelling of the driving forces and calculation of the fcc/hcp martensitic transformation temperatures in Fe-Mn and Fe-Mn-Si alloys

International Nuclear Information System (INIS)

Cotes, S.; Fernandez Guillermet, A.; Sade, M.

1999-01-01

Very recent, accurate dilatometric measurements of the fcc hcp martensitic transformation (MT) temperatures are used to develop a new thermodynamic description of the fcc and hcp phases in the Fe-Mn-Si system, based on phenomenological models for the Gibbs energy function. The composition dependence of the driving forces for the fcc→hcp and the hcp→fcc MTs is established. Detailed calculations of the MT temperatures are reported, which are used to investigate the systematic effects of Si additions upon the MT temperatures of Fe-Mn alloys. A critical comparison with one of the most recent thermodynamic analyses of the Fe-Mn-Si system, which is due to Forsberg and Agren, is also presented. (orig.)

Extended solubility and martensitic hcp nickel formation in antimony implanted nickel

International Nuclear Information System (INIS)

Johnson, E.; Sarholt-Kristensen, L.; Johansen, A.

1982-01-01

Radiation damage microstructure and associated disorder have been investigated in antimony implanted nickel crystals using combined RBS and TEM analyses. In crystals implanted at and below room temperature with 80 keV Sb + ions to a fluence of 5x10 20 m -2 , the retained antimony concentration in the implantation zone is approaching 15 at.%, with nearly all the antimony located substitutionally. The associated disorder as seen in the RBS analysis is insignificant. Annealing up to 600 0 C has little influence on the antimony distribution, whilst the dechanneling level is reduced. TEM and diffraction analysis of room temperature implanted samples show that the radiation damage consists of dense distributions of dislocation clusters and tangles, superimposed on a rather homogeneous background of new phase particles, identified as hcp nickel. The particles have a size 0.1-0.2 μm. The high substitutional antimony concentration at and below room temperature, which exceeds the solubility limit, indicates that its formation is thermally diffusionless and rather an effect of radiation enhanced solubility. The diffusionless nature of the microstructure is also indicated from the presence of martensitic hcp nickel, believed to form due to relief of radiation induced internal stress. (Auth.)

Reconstructive structural phase transitions in dense Mg

International Nuclear Information System (INIS)

Yao Yansun; Klug, Dennis D

2012-01-01

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied. (paper)

Non-equilibrium thermodynamics, maximum entropy production and Earth-system evolution.

Science.gov (United States)

Kleidon, Axel

2010-01-13

The present-day atmosphere is in a unique state far from thermodynamic equilibrium. This uniqueness is for instance reflected in the high concentration of molecular oxygen and the low relative humidity in the atmosphere. Given that the concentration of atmospheric oxygen has likely increased throughout Earth-system history, we can ask whether this trend can be generalized to a trend of Earth-system evolution that is directed away from thermodynamic equilibrium, why we would expect such a trend to take place and what it would imply for Earth-system evolution as a whole. The justification for such a trend could be found in the proposed general principle of maximum entropy production (MEP), which states that non-equilibrium thermodynamic systems maintain steady states at which entropy production is maximized. Here, I justify and demonstrate this application of MEP to the Earth at the planetary scale. I first describe the non-equilibrium thermodynamic nature of Earth-system processes and distinguish processes that drive the system's state away from equilibrium from those that are directed towards equilibrium. I formulate the interactions among these processes from a thermodynamic perspective and then connect them to a holistic view of the planetary thermodynamic state of the Earth system. In conclusion, non-equilibrium thermodynamics and MEP have the potential to provide a simple and holistic theory of Earth-system functioning. This theory can be used to derive overall evolutionary trends of the Earth's past, identify the role that life plays in driving thermodynamic states far from equilibrium, identify habitability in other planetary environments and evaluate human impacts on Earth-system functioning. This journal is © 2010 The Royal Society

What Can Reinforcement Learning Teach Us About Non-Equilibrium Quantum Dynamics

Science.gov (United States)

Bukov, Marin; Day, Alexandre; Sels, Dries; Weinberg, Phillip; Polkovnikov, Anatoli; Mehta, Pankaj

Equilibrium thermodynamics and statistical physics are the building blocks of modern science and technology. Yet, our understanding of thermodynamic processes away from equilibrium is largely missing. In this talk, I will reveal the potential of what artificial intelligence can teach us about the complex behaviour of non-equilibrium systems. Specifically, I will discuss the problem of finding optimal drive protocols to prepare a desired target state in quantum mechanical systems by applying ideas from Reinforcement Learning [one can think of Reinforcement Learning as the study of how an agent (e.g. a robot) can learn and perfect a given policy through interactions with an environment.]. The driving protocols learnt by our agent suggest that the non-equilibrium world features possibilities easily defying intuition based on equilibrium physics.

Non-equilibrium thermodynamics and physical kinetics

CERN Document Server

Bikkin, Halid

2014-01-01

This graduate textbook covers contemporary directions of non-equilibrium statistical mechanics as well as classical methods of kinetics. With one of the main propositions being to avoid terms such as "obviously" and "it is easy to show", this treatise is an easy-to-read introduction into this traditional, yet vibrant field.

The Prognosis of the Phase Equilibrium Diagram of the System Al-Cu-Si

Directory of Open Access Journals (Sweden)

Florentina Cziple

2007-10-01

Full Text Available The paper presents a model for establishing the mathematical functions of the liquidus and solidus curves, from the binary diagrams Al-Si, Si-Cu, Cu-Al and their use in the prognosis of the phase equilibrium diagram from the ternary system Al-Cu-Si. We have studied the model of the non-ideal liquid solution of the regular type. The calculus and graphic plotting of the equations for the binary systems has been performed on the computer

Epitaxial growth of Co(0 0 0 1)hcp/Fe(1 1 0)bcc magnetic bi-layer films on SrTiO3(1 1 1) substrates

International Nuclear Information System (INIS)

Ohtake, Mitsuru; Shikada, Kouhei; Kirino, Fumiyoshi; Futamoto, Masaaki

2008-01-01

Co(0 0 0 1) hcp /Fe(1 1 0) bcc epitaxial magnetic bi-layer films were successfully prepared on SrTiO 3 (1 1 1) substrates. The crystallographic properties of Co/Fe epitaxial magnetic bi-layer films were investigated. Fe(1 1 0) bcc soft magnetic layer grew epitaxially on SrTiO 3 (1 1 1) substrate with two type variants, Nishiyama-Wasserman and Kurdjumov-Sachs relationships. An hcp-Co single-crystal layer is obtained on Ru(0 0 0 1) hcp interlayer, while hcp-Co layer formed on Au(1 1 1) fcc or Ag(1 1 1) fcc interlayer is strained and may involve fcc-Co phase. It has been shown possible to prepare Co/Fe epitaxial magnetic bi-layer films which can be usable for patterned media application

Uniqueness of Specific Interfacial Area–Capillary Pressure–Saturation Relationship Under Non-Equilibrium Conditions in Two-Phase Porous Media Flow

KAUST Repository

Joekar-Niasar, Vahid

2012-02-23

The capillary pressure-saturation (P c-S w) relationship is one of the central constitutive relationships used in two-phase flow simulations. There are two major concerns regarding this relation. These concerns are partially studied in a hypothetical porous medium using a dynamic pore-network model called DYPOSIT, which has been employed and extended for this study: (a) P c-S w relationship is measured empirically under equilibrium conditions. It is then used in Darcy-based simulations for all dynamic conditions. This is only valid if there is a guarantee that this relationship is unique for a given flow process (drainage or imbibition) independent of dynamic conditions; (b) It is also known that P c-S w relationship is flow process dependent. Depending on drainage and imbibition, different curves can be achieved, which are referred to as "hysteresis". A thermodynamically derived theory (Hassanizadeh and Gray, Water Resour Res 29: 3389-3904, 1993a) suggests that, by introducing a new state variable, called the specific interfacial area (a nw, defined as the ratio of fluid-fluid interfacial area to the total volume of the domain), it is possible to define a unique relation between capillary pressure, saturation, and interfacial area. This study investigates these two aspects of capillary pressure-saturation relationship using a dynamic pore-network model. The simulation results imply that P c-S w relation not only depends on flow process (drainage and imbibition) but also on dynamic conditions for a given flow process. Moreover, this study attempts to obtain the first preliminary insights into the global functionality of capillary pressure-saturation-interfacial area relationship under equilibrium and non-equilibrium conditions and the uniqueness of P c-S w-a nw relationship. © 2012 The Author(s).

Simulations of NMR pulse sequences during equilibrium and non-equilibrium chemical exchange

International Nuclear Information System (INIS)

Helgstrand, Magnus; Haerd, Torleif; Allard, Peter

2000-01-01

The McConnell equations combine the differential equations for a simple two-state chemical exchange process with the Bloch differential equations for a classical description of the behavior of nuclear spins in a magnetic field. This equation system provides a useful starting point for the analysis of slow, intermediate and fast chemical exchange studied using a variety of NMR experiments. The McConnell equations are in the mathematical form of an inhomogeneous system of first-order differential equations. Here we rewrite the McConnell equations in a homogeneous form in order to facilitate fast and simple numerical calculation of the solution to the equation system. The McConnell equations can only treat equilibrium chemical exchange. We therefore also present a homogeneous equation system that can handle both equilibrium and non-equilibrium chemical processes correctly, as long as the kinetics is of first-order. Finally, the same method of rewriting the inhomogeneous form of the McConnell equations into a homogeneous form is applied to a quantum mechanical treatment of a spin system in chemical exchange. In order to illustrate the homogeneous McConnell equations, we have simulated pulse sequences useful for measuring exchange rates in slow, intermediate and fast chemical exchange processes. A stopped-flow NMR experiment was simulated using the equations for non-equilibrium chemical exchange. The quantum mechanical treatment was tested by the simulation of a sensitivity enhanced 15 N-HSQC with pulsed field gradients during slow chemical exchange and by the simulation of the transfer efficiency of a two-dimensional heteronuclear cross-polarization based experiment as a function of both chemical shift difference and exchange rate constants

A porous flow approach to model thermal non-equilibrium applicable to melt migration

Science.gov (United States)

Schmeling, Harro; Marquart, Gabriele; Grebe, Michael

2018-01-01

We develop an approach for heat exchange between a fluid and a solid phase of a porous medium where the temperatures of the fluid and matrix are not in thermal equilibrium. The formulation considers moving of the fluid within a resting or deforming porous matrix in an Eulerian coordinate system. The approach can be applied, for example, to partially molten systems or to brine transport in porous rocks. We start from an existing theory for heat exchange where the energy conservation equations for the fluid and the solid phases are separated and coupled by a heat exchange term. This term is extended to account for the full history of heat exchange. It depends on the microscopic geometry of the fluid phase. For the case of solid containing hot, fluid-filled channels, we derive an expression based on a time-dependent Fourier approach for periodic half-waves. On the macroscopic scale, the temporal evolution of the heat exchange leads to a convolution integral along the flow path of the solid, which simplifies considerably in case of a resting matrix. The evolution of the temperature in both phases with time is derived by inserting the heat exchange term into the energy equations. We explore the effects of thermal non-equilibrium between fluid and solid by considering simple cases with sudden temperature differences between fluid and solid as initial or boundary conditions, and by varying the fluid velocity with respect to the resting porous solid. Our results agree well with an analytical solution for non-moving fluid and solid. The temperature difference between solid and fluid depends on the Peclet number based on the Darcy velocity. For Peclet numbers larger than 1, the temperature difference after one diffusion time reaches 5 per cent of \\tilde{T} or more (\\tilde{T} is a scaling temperature, e.g. the initial temperature difference). Thus, our results imply that thermal non-equilibrium can play an important role for melt migration through partially molten systems

Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

International Nuclear Information System (INIS)

Bresme, F.; Armstrong, J.

2014-01-01

We report non-equilibrium molecular dynamics simulations of heat transport in models of molecular fluids. We show that the “local” thermal conductivities obtained from non-equilibrium molecular dynamics simulations agree within numerical accuracy with equilibrium Green-Kubo computations. Our results support the local equilibrium hypothesis for transport properties. We show how to use the local dependence of the thermal gradients to quantify the thermal conductivity of molecular fluids for a wide range of thermodynamic states using a single simulation

Supersymmetric Field Theory of Non-Equilibrium Thermodynamic System

OpenAIRE

Olemskoi, Alexander I.; Brazhnyi, Valerii A.

1998-01-01

On the basis of Langevin equation the optimal SUSY field scheme is formulated to discribe a non-equilibrium thermodynamic system with quenched disorder and non-ergodicity effects. Thermodynamic and isothermal susceptibilities, memory parameter and irreversible response are determined at different temperatures and quenched disorder intensities.

Temperature in non-equilibrium states: a review of open problems and current proposals

International Nuclear Information System (INIS)

Casas-Vazquez, J; Jou, D

2003-01-01

The conceptual problems arising in the definition and measurement of temperature in non-equilibrium states are discussed in this paper in situations where the local-equilibrium hypothesis is no longer satisfactory. This is a necessary and urgent discussion because of the increasing interest in thermodynamic theories beyond local equilibrium, in computer simulations, in non-linear statistical mechanics, in new experiments, and in technological applications of nanoscale systems and material sciences. First, we briefly review the concept of temperature from the perspectives of equilibrium thermodynamics and statistical mechanics. Afterwards, we explore which of the equilibrium concepts may be extrapolated beyond local equilibrium and which of them should be modified, then we review several attempts to define temperature in non-equilibrium situations from macroscopic and microscopic bases. A wide review of proposals is offered on effective non-equilibrium temperatures and their application to ideal and real gases, electromagnetic radiation, nuclear collisions, granular systems, glasses, sheared fluids, amorphous semiconductors and turbulent fluids. The consistency between the different relativistic transformation laws for temperature is discussed in the new light gained from this perspective. A wide bibliography is provided in order to foster further research in this field

PREFACE: International Symposium on Non-Equilibrium Soft Matter 2010 International Symposium on Non-Equilibrium Soft Matter 2010

Science.gov (United States)

Kawakatsu, T.; Matsuyama, A.; Ohta, T.; Tanaka, H.; Tanaka, S.

2011-07-01

, Culture, Sports, Science and Technology (MEXT) of Japan. We thank those who contributed to this symposium as well as members of the 'Soft Matter Physics' project for their valuable discussions and collaborations. Non-equilibrium soft matter contents Insights on raft behavior from minimal phenomenological models G Garbès Putzel and M Schick Dynamical membrane curvature instability controlled by intermonolayer friction Anne-Florence Bitbol, Jean-Baptiste Fournier, Miglena I Angelova and Nicolas Puff Numerical investigations of the dynamics of two-component vesicles Takashi Taniguchi, Miho Yanagisawa and Masayuki Imai Asymmetric distribution of cone-shaped lipids in a highly curved bilayer revealed by a small angle neutron scattering technique Y Sakuma, N Urakami, T Taniguchi and M Imai Hydration, phase separation and nonlinear rheology of temperature-sensitive water-soluble polymers Fumihiko Tanaka, Tsuyoshi Koga, Isamu Kaneda and Françoise M Winnik Morphology and rheology of an immiscible polymer blend subjected to a step electric field under shear flow H Orihara, Y Nishimoto, K Aida, Y H Na, T Nagaya and S Ujiie Surfactant-induced friction reduction for hydrogels in the boundary lubrication regime Kosuke Kamada, Hidemitsu Furukawa, Takayuki Kurokawa, Tomohiro Tada, Taiki Tominaga, Yukihiro Nakano and Jian Ping Gong Fabrication and structural analysis of polyrotaxane fibers and films Yasuhiro Sakai, Kentaro Ueda, Naoya Katsuyama, Koji Shimizu, Shunya Sato, Jun Kuroiwa, Jun Araki, Akira Teramoto, Koji Abe, Hideaki Yokoyama and Kohzo Ito Micellization kinetics of diblock copolymers in a homopolymer matrix: a self-consistent field study Raghuram Thiagarajan and David C Morse Hierarchical self-assembly of two-length-scale multiblock copolymers Gerrit ten Brinke, Katja Loos, Ivana Vukovic and Gerrit Gobius du Sart Kaleidoscopic morphologies from ABC star-shaped terpolymers Yushu Matsushita, Kenichi Hayashida, Tomonari Dotera and Atsushi Takano Direct and inverted nematic

Two-temperature chemically non-equilibrium modelling of an air supersonic ICP

Energy Technology Data Exchange (ETDEWEB)

El Morsli, Mbark; Proulx, Pierre [Laboratoire de Modelisation de Procedes Chimiques par Ordinateur Oppus, Departement de Genie Chimique, Universite de Sherbrooke (Ciheam) J1K 2R1 (Canada)

2007-08-21

In this work, a non-equilibrium mathematical model for an air inductively coupled plasma torch with a supersonic nozzle is developed without making thermal and chemical equilibrium assumptions. Reaction rate equations are written, and two coupled energy equations are used, one for the calculation of the translational-rotational temperature T{sub hr} and one for the calculation of the electro-vibrational temperature T{sub ev}. The viscous dissipation is taken into account in the translational-rotational energy equation. The electro-vibrational energy equation also includes the pressure work of the electrons, the Ohmic heating power and the exchange due to elastic collision. Higher order approximations of the Chapman-Enskog method are used to obtain better accuracy for transport properties, taking advantage of the most recent sets of collisions integrals available in the literature. The results obtained are compared with those obtained using a chemical equilibrium model and a one-temperature chemical non-equilibrium model. The influence of the power and the pressure chamber on the chemical and thermal non-equilibrium is investigated.

Phase equilibrium in a polarized saturated 3He-4He mixture

International Nuclear Information System (INIS)

Rodrigues, A.; Vermeulen, G.

1997-01-01

We present experimental results on the phase equilibrium of a saturated 3 He- 4 He mixture, which has been cooled to a temperature of 10-15 mK and polarized in a 4 He circulating dilution refrigerator to a stationary polarization of 15 %, 7 times higher than the equilibrium polarization in the external field of 7 T. The pressure dependence of the polarization enhancement in the refrigerator shows that the molar susceptibilities of the concentrated and dilute phase of a saturated 3 He- 4 He mixture are equal at p = 2.60 ± 0.04 bar. This result affects the Fermi liquid parameters of the dilute phase. The osmotic pressure in the dilute phase has been measured as a function of the polarization of the coexisting concentrated phase up to 15 %. We find that the osmotic pressure at low polarization ( < 7 % ) agrees well with thermodynamics using the new Fermi liquid parameters of the dilute phase

Improving the Accuracy of a Heliocentric Potential (HCP Prediction Model for the Aviation Radiation Dose

Directory of Open Access Journals (Sweden)

Junga Hwang

2016-12-01

Full Text Available The space radiation dose over air routes including polar routes should be carefully considered, especially when space weather shows sudden disturbances such as coronal mass ejections (CMEs, flares, and accompanying solar energetic particle events. We recently established a heliocentric potential (HCP prediction model for real-time operation of the CARI-6 and CARI-6M programs. Specifically, the HCP value is used as a critical input value in the CARI-6/6M programs, which estimate the aviation route dose based on the effective dose rate. The CARI-6/6M approach is the most widely used technique, and the programs can be obtained from the U.S. Federal Aviation Administration (FAA. However, HCP values are given at a one month delay on the FAA official webpage, which makes it difficult to obtain real-time information on the aviation route dose. In order to overcome this critical limitation regarding the time delay for space weather customers, we developed a HCP prediction model based on sunspot number variations (Hwang et al. 2015. In this paper, we focus on improvements to our HCP prediction model and update it with neutron monitoring data. We found that the most accurate method to derive the HCP value involves (1 real-time daily sunspot assessments, (2 predictions of the daily HCP by our prediction algorithm, and (3 calculations of the resultant daily effective dose rate. Additionally, we also derived the HCP prediction algorithm in this paper by using ground neutron counts. With the compensation stemming from the use of ground neutron count data, the newly developed HCP prediction model was improved.

Forces and energy dissipation in inhomogeneous non-equilibrium superconductors

International Nuclear Information System (INIS)

Poluehktov, Yu.M.; Slezov, V.V.

1987-01-01

The phenomenological theory of volume forces and dissipation processes in inhomogeneous non-equilibrium superconductors near temperature transition from the normal to superconducting state is constructed. The approach is based on application of dynamic equations of superconductivity formulated on the basis of the Lagrangian formalism. These equations are generalized the Ginzburg-Landau theory in the nonstationary non-equilibrium case for ''foul'' superconductors. The value estimations of volume forces arising in inhomogeneities during relaxation of an order parameter and when the electrical field is penetrated into the superconductor, are given

Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics.

Science.gov (United States)

Kusaba, Akira; Li, Guanchen; von Spakovsky, Michael R; Kangawa, Yoshihiro; Kakimoto, Koichi

2017-08-15

Clearly understanding elementary growth processes that depend on surface reconstruction is essential to controlling vapor-phase epitaxy more precisely. In this study, ammonia chemical adsorption on GaN(0001) reconstructed surfaces under metalorganic vapor phase epitaxy (MOVPE) conditions (3Ga-H and N ad -H + Ga-H on a 2 × 2 unit cell) is investigated using steepest-entropy-ascent quantum thermodynamics (SEAQT). SEAQT is a thermodynamic-ensemble based, first-principles framework that can predict the behavior of non-equilibrium processes, even those far from equilibrium where the state evolution is a combination of reversible and irreversible dynamics. SEAQT is an ideal choice to handle this problem on a first-principles basis since the chemical adsorption process starts from a highly non-equilibrium state. A result of the analysis shows that the probability of adsorption on 3Ga-H is significantly higher than that on N ad -H + Ga-H. Additionally, the growth temperature dependence of these adsorption probabilities and the temperature increase due to the heat of reaction is determined. The non-equilibrium thermodynamic modeling applied can lead to better control of the MOVPE process through the selection of preferable reconstructed surfaces. The modeling also demonstrates the efficacy of DFT-SEAQT coupling for determining detailed non-equilibrium process characteristics with a much smaller computational burden than would be entailed with mechanics-based, microscopic-mesoscopic approaches.

Non-equilibrium plasma reactor for natrual gas processing

International Nuclear Information System (INIS)

Shair, F.H.; Ravimohan, A.L.

1974-01-01

A non-equilibrium plasma reactor for natural gas processing into ethane and ethylene comprising means of producing a non-equilibrium chemical plasma wherein selective conversion of the methane in natural gas to desired products of ethane and ethylene at a pre-determined ethane/ethylene ratio in the chemical process may be intimately controlled and optimized at a high electrical power efficiency rate by mixing with a recycling gas inert to the chemical process such as argon, helium, or hydrogen, reducing the residence time of the methane in the chemical plasma, selecting the gas pressure in the chemical plasma from a wide range of pressures, and utilizing pulsed electrical discharge producing the chemical plasma. (author)

Combined effect of non-equilibrium solidification and thermal annealing on microstructure evolution and hardness behavior of AZ91 magnesium alloy

Energy Technology Data Exchange (ETDEWEB)

Zhou, Z.Z.; Yang, W., E-mail: weiyang@mail.nwpu.edu.cn; Chen, S.H.; Yu, H.; Xu, Z.F.

2014-06-15

Non-equilibrium solidification of commercial AZ91 magnesium alloy was performed by copper mold spray-casting technique and the thermal stability property of as-formed meta-stable microstructure was investigated by subsequent annealing at different temperatures and times. Remarkable grain refinement appears with increasing cooling rate during solidification process, which is accompanied by a visible cellular/dendrite transition for the grain morphology of primary phase. Moreover, the non-equilibrium solidified alloy exhibits obvious precipitation hardening effect upon annealing at 200 °C, and the precipitation mode of β-Mg{sub 17}Al{sub 12} phase changes from discontinuous to continuous with extending isothermal time from 4 h to 16 h, which generates an increase of resultant micro-hardness value. After solid solution treatment at the elevated temperature of 420 °C, the volume fraction of β-Mg{sub 17}Al{sub 12} phase decreases and a notable grain growth phenomenon occurs, which give rise to a reduction of hardness in comparison with that of as-quenched alloy.

Beyond the second law entropy production and non-equilibrium systems

CERN Document Server

Lineweaver, Charles; Niven, Robert; Regenauer-Lieb, Klaus

2014-01-01

The Second Law, a cornerstone of thermodynamics, governs the average direction of dissipative, non-equilibrium processes. But it says nothing about their actual rates or the probability of fluctuations about the average. This interdisciplinary book, written and peer-reviewed by international experts, presents recent advances in the search for new non-equilibrium principles beyond the Second Law, and their applications to a wide range of systems across physics, chemistry and biology. Beyond The Second Law brings together traditionally isolated areas of non-equilibrium research and highlights potentially fruitful connections between them, with entropy production playing the unifying role. Key theoretical concepts include the Maximum Entropy Production principle, the Fluctuation Theorem, and the Maximum Entropy method of statistical inference. Applications of these principles are illustrated in such diverse fields as climatology, cosmology, crystal growth morphology, Earth system science, environmental physics, ...

Non-equilibrium effects in the plasmas

International Nuclear Information System (INIS)

Einfeld, D.

1975-01-01

Radial dependences of non-equilibrium effects of a He plasma were studied in a wall-stabilized short-time discharge. The electron density (nsub(e) = 2.5 x 10 22 m -3 ), the electron temperature and the equilibrium shift were determined by calculations of the continuum beam density and the beam densities of one He-I and one He-II line, respectively. In the discharge axis, the overpopulation factors of the ground state of He-I and He-II are about 75. As the distance to the axis increases, they increase for He-I and decrease for He-II. Except for the usual errors of measurement, the overpopulation factors found here correspond to those calculated from the balance equations (Drawin). (orig./AK) [de

Non-equilibrium dynamics of open systems and fluctuation-dissipation theorems

Czech Academy of Sciences Publication Activity Database

Špička, Václav; Velický, B.; Kalvová, Anděla

2017-01-01

Roč. 65, 6-8 (2017), s. 1-23, č. článku 1700032. ISSN 0015-8208 Institutional support: RVO:68378271 Keywords : non-equilibrium * fluctuation-dissipation theorems * non-equilibrium Greens function * transient and steady state magnetic current * molecular bridge Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics ( physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 2.434, year: 2016

Memory loss process and non-Gibbsian equilibrium solutions of master equations

International Nuclear Information System (INIS)

Cataldo, H.M.; Hernandez, E.S.

1988-01-01

The phonon dynamics of a harmonic oscillator coupled to a steady reservoir is studied. In the Markovian limit, the equilibrium is reached through a progressive loss of memory process which involves the moments of the initial distribution. The relationship to the non-Markovian equations of motion and its resolvent poles is settled. As a particular model of the coupling mechanism is adopted, the possibility of non-Gibbsian equilibrium distribution arises, which is analyzed focusing upon the dependence of various parameters of the system on an effective equilibrium temperature

SOLGASMIX-PV, Chemical System Equilibrium of Gaseous and Condensed Phase Mixtures

International Nuclear Information System (INIS)

Besmann, T.M.

1986-01-01

1 - Description of program or function: SOLGASMIX-PV, which is based on the earlier SOLGAS and SOLGASMIX codes, calculates equilibrium relationships in complex chemical systems. Chemical equilibrium calculations involve finding the system composition, within certain constraints, which contains the minimum free energy. The constraints are the preservation of the masses of each element present and either constant pressure or volume. SOLGASMIX-PV can calculate equilibria in systems containing a gaseous phase, condensed phase solutions, and condensed phases of invariant and variable stoichiometry. Either a constant total gas volume or a constant total pressure can be assumed. Unit activities for condensed phases and ideality for solutions are assumed, although nonideal systems can be handled provided activity coefficient relationships are available. 2 - Restrictions on the complexity of the problem: The program is designed to handle a maximum of 20 elements, 99 substances, and 10 mixtures, where the gas phase is considered a mixture. Each substance is either a gas or condensed phase species, or a member of a condensed phase mixture

Fluctuation relations in non-equilibrium stationary states of Ising models

Energy Technology Data Exchange (ETDEWEB)

Piscitelli, A; Gonnella, G [Dipartimento di Fisica, Universita di Bari and Istituto Nazionale di Fisica Nucleare, Sezione di Bari, via Amendola 173, 70126 Bari (Italy); Corberi, F [Dipartimento di Matematica ed Informatica, via Ponte don Melillo, Universita di Salerno, 84084 Fisciano (Italy); Pelizzola, A [Dipartimento di Fisica and Istituto Nazionale di Fisica Nucleare, Sezione di Torino, and CNISM, Politecnico di Torino, c. Duca degli Abruzzi 24, 10129 Torino (Italy)

2009-01-15

Fluctuation relations for the entropy production in non-equilibrium stationary states of Ising models are investigated by means of Monte Carlo simulations. Systems in contact with heat baths at two different temperatures or subject to external driving will be studied. In the first case, considering different kinetic rules and couplings with the baths, the behaviors of the probability distributions of the heat exchanged in time {tau} with the thermostats, both in the disordered phase and in the low temperature phase, are discussed. The fluctuation relation is always followed in the large {tau} limit and deviations from linear response theory are observed. Finite {tau} corrections are shown to obey a scaling behavior. In the other case the system is in contact with a single heat bath, but work is done by shearing it. Also for this system, using the statistics collected for the mechanical work we show the validity of the fluctuation relation and the preasymptotic corrections behave analogously to those for the case with two baths.

Condition of Mechanical Equilibrium at the Phase Interface with Arbitrary Geometry

Science.gov (United States)

Zubkov, V. V.; Zubkova, A. V.

2017-09-01

The authors produced an expression for the mechanical equilibrium condition at the phase interface within the force definition of surface tension. This equilibrium condition is the most general one from the mathematical standpoint and takes into account the three-dimensional aspect of surface tension. Furthermore, the formula produced allows describing equilibrium on the fractal surface of the interface. The authors used the fractional integral model of fractal distribution and took the fractional order integrals over Euclidean space instead of integrating over the fractal set.

Convection with local thermal non-equilibrium and microfluidic effects

CERN Document Server

Straughan, Brian

2015-01-01

This book is one of the first devoted to an account of theories of thermal convection which involve local thermal non-equilibrium effects, including a concentration on microfluidic effects. The text introduces convection with local thermal non-equilibrium effects in extraordinary detail, making it easy for readers newer to the subject area to understand. This book is unique in the fact that it addresses a large number of convection theories and provides many new results which are not available elsewhere. This book will be useful to researchers from engineering, fluid mechanics, and applied mathematics, particularly those interested in microfluidics and porous media.

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

International Nuclear Information System (INIS)

You, Zhi-Qiang; Herbert, John M.; Mewes, Jan-Michael; Dreuw, Andreas

2015-01-01

The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations fails to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

Energy Technology Data Exchange (ETDEWEB)

You, Zhi-Qiang; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States); Mewes, Jan-Michael; Dreuw, Andreas [Interdisciplinary Center for Scientific Computing, Ruprechts-Karls University, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany)

2015-11-28

The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. Although the non-equilibrium free energy is formally equivalent within the two partitions, albeit partitioned differently into “fast” versus “slow” polarization contributions, discretization of the PCM integral equations fails to preserve certain symmetries contained in these equations (except in the case of the conductor-like models or when the solute cavity is spherical), leading to alternative, non-equivalent matrix equations. Unlike the total equilibrium solvation energy, however, which can differ dramatically between different formulations, we demonstrate that the equivalence of the Marcus and Pekar partitions for the non-equilibrium solvation correction is preserved to high accuracy. Differences in vertical excitation and ionization energies are <0.2 eV (and often <0.01 eV), even for systems specifically selected to afford a large polarization response. Numerical results therefore support the interchangeability of the Marcus and Pekar partitions, but also caution against relying too much on the fast PCM charges for interpretive value, as these charges differ greatly between the two partitions, especially in polar solvents.

Replacing leads by self-energies using non-equilibrium Green's functions

International Nuclear Information System (INIS)

Michael, Fredrick; Johnson, M.D.

2003-01-01

Open quantum systems consist of semi-infinite leads which transport electrons to and from the device of interest. We show here that within the non-equilibrium Green's function technique for continuum systems, the leads can be replaced by simple c-number self-energies. Our starting point is an approach for continuum systems developed by Feuchtwang. The reformulation developed here is simpler to understand and carry out than the somewhat unwieldly manipulations typical in the Feuchtwang method. The self-energies turn out to have a limited variability: the retarded self-energy Σ r depends on the arbitrary choice of internal boundary conditions, but the non-equilibrium self-energy or scattering function Σ which determines transport is invariant for a broad class of boundary conditions. Expressed in terms of these self-energies, continuum non-equilibrium transport calculations take a particularly simple form similar to that developed for discrete systems

Continuum model of non-equilibrium solvation and solvent effect on ultra-fast processes

International Nuclear Information System (INIS)

Li Xiangyuan; Fu Kexiang; Zhu Quan

2006-01-01

In the past 50 years, non-equilibrium solvation theory for ultra-fast processes such as electron transfer and light absorption/emission has attracted particular interest. A great deal of research efforts was made in this area and various models which give reasonable qualitative descriptions for such as solvent reorganization energy in electron transfer and spectral shift in solution, were developed within the framework of continuous medium theory. In a series of publications by the authors, we clarified that the expression of the non-equilibrium electrostatic free energy that is at the dominant position of non-equilibrium solvation and serves as the basis of various models, however, was incorrectly formulated. In this work, the authors argue that reversible charging work integration was inappropriately applied in the past to an irreversible path linking the equilibrium or the non-equilibrium state. Because the step from the equilibrium state to the nonequilibrium state is factually thermodynamically irreversible, the conventional expression for non-equilibrium free energy that was deduced in different ways is unreasonable. Here the authors derive the non-equilibrium free energy to a quite different form according to Jackson integral formula. Such a difference throws doubts to the models including the famous Marcus two-sphere model for solvent reorganization energy of electron transfer and the Lippert-Mataga equation for spectral shift. By introducing the concept of 'spring energy' arising from medium polarizations, the energy constitution of the non-equilibrium state is highlighted. For a solute-solvent system, the authors separate the total electrostatic energy into different components: the self-energies of solute charge and polarized charge, the interaction energy between them and the 'spring energy' of the solvent polarization. With detailed reasoning and derivation, our formula for non-equilibrium free energy can be reached through different ways. Based on the

Non-equilibrium reaction rates in chemical kinetic equations

Science.gov (United States)

Gorbachev, Yuriy

2018-05-01

Within the recently proposed asymptotic method for solving the Boltzmann equation for chemically reacting gas mixture, the chemical kinetic equations has been derived. Corresponding one-temperature non-equilibrium reaction rates are expressed in terms of specific heat capacities of the species participate in the chemical reactions, bracket integrals connected with the internal energy transfer in inelastic non-reactive collisions and energy transfer coefficients. Reactions of dissociation/recombination of homonuclear and heteronuclear diatomic molecules are considered. It is shown that all reaction rates are the complex functions of the species densities, similarly to the unimolecular reaction rates. For determining the rate coefficients it is recommended to tabulate corresponding bracket integrals, additionally to the equilibrium rate constants. Correlation of the obtained results with the irreversible thermodynamics is established.

Non-equilibrium Microwave Plasma for Efficient High Temperature Chemistry.

Science.gov (United States)

van den Bekerom, Dirk; den Harder, Niek; Minea, Teofil; Gatti, Nicola; Linares, Jose Palomares; Bongers, Waldo; van de Sanden, Richard; van Rooij, Gerard

2017-08-01

A flowing microwave plasma based methodology for converting electric energy into internal and/or translational modes of stable molecules with the purpose of efficiently driving non-equilibrium chemistry is discussed. The advantage of a flowing plasma reactor is that continuous chemical processes can be driven with the flexibility of startup times in the seconds timescale. The plasma approach is generically suitable for conversion/activation of stable molecules such as CO2, N2 and CH4. Here the reduction of CO2 to CO is used as a model system: the complementary diagnostics illustrate how a baseline thermodynamic equilibrium conversion can be exceeded by the intrinsic non-equilibrium from high vibrational excitation. Laser (Rayleigh) scattering is used to measure the reactor temperature and Fourier Transform Infrared Spectroscopy (FTIR) to characterize in situ internal (vibrational) excitation as well as the effluent composition to monitor conversion and selectivity.

One-loop calculation in time-dependent non-equilibrium thermo field dynamics

International Nuclear Information System (INIS)

Umezawa, H.; Yamanaka, Y.

1989-01-01

This paper is a review on the structure of thermo field dynamics (TFD) in which the basic concepts such as the thermal doublets, the quasi-particles and the self-consistent renormalization are presented in detail. A strong emphasis is put on the computational scheme. A detailed structure of this scheme is illustrated by the one-loop calculation in a non-equilibrium time-dependent process. A detailed account of the one-loop calculation has never been reported anywhere. The role of the self-consistent renormalization is explained. The equilibrium TFD is obtained as the long-time limit of non-equilibrium TFD. (author)

Coherent application of a contact structure to formulate Classical Non-Equilibrium Thermodynamics

NARCIS (Netherlands)

Knobbe, E; Roekaerts, D.J.E.M.

2017-01-01

This contribution presents an outline of a new mathematical formulation for
Classical Non-Equilibrium Thermodynamics (CNET) based on a contact
structure in differential geometry. First a non-equilibrium state space is introduced as the third key element besides the first and second law of

Non-equilibrium reactive flux: A unified framework for slow and fast reaction kinetics.

Science.gov (United States)

Bose, Amartya; Makri, Nancy

2017-10-21

The flux formulation of reaction rate theory is recast in terms of the expectation value of the reactive flux with an initial condition that corresponds to a non-equilibrium, factorized reactant density. In the common case of slow reactive processes, the non-equilibrium expression reaches the plateau regime only slightly slower than the equilibrium flux form. When the reactants are described by a single quantum state, as in the case of electron transfer reactions, the factorized reactant density describes the true initial condition of the reactive process. In such cases, the time integral of the non-equilibrium flux expression yields the reactant population as a function of time, allowing characterization of the dynamics in cases where there is no clear separation of time scales and thus a plateau regime cannot be identified. The non-equilibrium flux offers a unified approach to the kinetics of slow and fast chemical reactions and is ideally suited to mixed quantum-classical methods.

Nakedly singular non-vacuum gravitating equilibrium states

Science.gov (United States)

Woszczyna, Andrzej; Kutschera, Marek; Kubis, Sebastian; Czaja, Wojciech; Plaszczyk, Piotr; Golda, Zdzisław A.

2016-01-01

Non-vacuum static spherically symmetric spacetimes with central point-like repulsive gravity sources are investigated. Both the symmetries of spacetime and the degree of irregularity of curvature invariants, are the same as for the Schwarzschild case. The equilibrium configurations are modelled using the neutron star polytrope equation of state.

Experimental approaches for studying non-equilibrium atmospheric plasma jets

Energy Technology Data Exchange (ETDEWEB)

Shashurin, A., E-mail: ashashur@purdue.edu [School of Aeronautics & Astronautics, Purdue University, West Lafayette, Indiana 47907 (United States); Keidar, M. [Department of Mechanical and Aerospace Engineering, The George Washington University, Washington, District of Columbia 20052 (United States)

2015-12-15

This work reviews recent research efforts undertaken in the area non-equilibrium atmospheric plasma jets with special focus on experimental approaches. Physics of small non-equilibrium atmospheric plasma jets operating in kHz frequency range at powers around few Watts will be analyzed, including mechanism of breakdown, process of ionization front propagation, electrical coupling of the ionization front with the discharge electrodes, distributions of excited and ionized species, discharge current spreading, transient dynamics of various plasma parameters, etc. Experimental diagnostic approaches utilized in the field will be considered, including Rayleigh microwave scattering, Thomson laser scattering, electrostatic streamer scatterers, optical emission spectroscopy, fast photographing, etc.

Non-equilibrium magnetic interactions in strongly correlated systems

Energy Technology Data Exchange (ETDEWEB)

Secchi, A., E-mail: a.secchi@science.ru.nl [Institute for Molecules and Materials, Radboud University Nijmegen, 6525 AJ Nijmegen (Netherlands); Brener, S.; Lichtenstein, A.I. [Institut für Theoretische Physik, Universitat Hamburg, Jungiusstraße 9, D-20355 Hamburg (Germany); Katsnelson, M.I. [Institute for Molecules and Materials, Radboud University Nijmegen, 6525 AJ Nijmegen (Netherlands)

2013-06-15

We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin dynamics. We derive expressions for dynamical exchange parameters in terms of non-equilibrium electronic Green functions and self-energies, which can be computed, e.g., with the methods of time-dependent dynamical mean-field theory. Moreover, we find that a correct description of the system requires, in addition to exchange, a new kind of magnetic interaction, that we name twist exchange, which formally resembles Dzyaloshinskii–Moriya coupling, but is not due to spin–orbit, and is actually due to an effective three-spin interaction. Our theory allows the evaluation of the related time-dependent parameters as well. -- Highlights: •We develop a theory for magnetism of strongly correlated systems out of equilibrium. •Our theory is suitable for laser-induced ultrafast magnetization dynamics. •We write time-dependent exchange parameters in terms of electronic Green functions. •We find a new magnetic interaction, a “twist exchange”. •We give general expressions for magnetic noise in itinerant-electron systems.

A simple non-equilibrium, statistical-physics toy model of thin-film growth

International Nuclear Information System (INIS)

Ochab, Jeremi K; Nagel, Hannes; Janke, Wolfhard; Waclaw, Bartlomiej

2015-01-01

We present a simple non-equilibrium model of mass condensation with Lennard–Jones interactions between particles and the substrate. We show that when some number of particles is deposited onto the surface and the system is left to equilibrate, particles condense into an island if the density of particles becomes higher than some critical density. We illustrate this with numerically obtained phase diagrams for three-dimensional systems. We also solve a two-dimensional counterpart of this model analytically and show that not only the phase diagram but also the shape of the cross-sections of three-dimensional condensates qualitatively matches the two-dimensional predictions. Lastly, we show that when particles are being deposited with a constant rate, the system has two phases: a single condensate for low deposition rates, and multiple condensates for fast deposition. The behaviour of our model is thus similar to that of thin film growth processes, and in particular to Stranski–Krastanov growth. (paper)

CFD analysis of laboratory scale phase equilibrium cell operation

Science.gov (United States)

Jama, Mohamed Ali; Nikiforow, Kaj; Qureshi, Muhammad Saad; Alopaeus, Ville

2017-10-01

For the modeling of multiphase chemical reactors or separation processes, it is essential to predict accurately chemical equilibrium data, such as vapor-liquid or liquid-liquid equilibria [M. Šoóš et al., Chem. Eng. Process.: Process Intensif. 42(4), 273-284 (2003)]. The instruments used in these experiments are typically designed based on previous experiences, and their operation verified based on known equilibria of standard components. However, mass transfer limitations with different chemical systems may be very different, potentially falsifying the measured equilibrium compositions. In this work, computational fluid dynamics is utilized to design and analyze laboratory scale experimental gas-liquid equilibrium cell for the first time to augment the traditional analysis based on plug flow assumption. Two-phase dilutor cell, used for measuring limiting activity coefficients at infinite dilution, is used as a test case for the analysis. The Lagrangian discrete model is used to track each bubble and to study the residence time distribution of the carrier gas bubbles in the dilutor cell. This analysis is necessary to assess whether the gas leaving the cell is in equilibrium with the liquid, as required in traditional analysis of such apparatus. Mass transfer for six different bio-oil compounds is calculated to determine the approach equilibrium concentration. Also, residence times assuming plug flow and ideal mixing are used as reference cases to evaluate the influence of mixing on the approach to equilibrium in the dilutor. Results show that the model can be used to predict the dilutor operating conditions for which each of the studied gas-liquid systems reaches equilibrium.

CFD analysis of laboratory scale phase equilibrium cell operation.

Science.gov (United States)

Jama, Mohamed Ali; Nikiforow, Kaj; Qureshi, Muhammad Saad; Alopaeus, Ville

2017-10-01

For the modeling of multiphase chemical reactors or separation processes, it is essential to predict accurately chemical equilibrium data, such as vapor-liquid or liquid-liquid equilibria [M. Šoóš et al., Chem. Eng. Process Intensif. 42(4), 273-284 (2003)]. The instruments used in these experiments are typically designed based on previous experiences, and their operation verified based on known equilibria of standard components. However, mass transfer limitations with different chemical systems may be very different, potentially falsifying the measured equilibrium compositions. In this work, computational fluid dynamics is utilized to design and analyze laboratory scale experimental gas-liquid equilibrium cell for the first time to augment the traditional analysis based on plug flow assumption. Two-phase dilutor cell, used for measuring limiting activity coefficients at infinite dilution, is used as a test case for the analysis. The Lagrangian discrete model is used to track each bubble and to study the residence time distribution of the carrier gas bubbles in the dilutor cell. This analysis is necessary to assess whether the gas leaving the cell is in equilibrium with the liquid, as required in traditional analysis of such apparatus. Mass transfer for six different bio-oil compounds is calculated to determine the approach equilibrium concentration. Also, residence times assuming plug flow and ideal mixing are used as reference cases to evaluate the influence of mixing on the approach to equilibrium in the dilutor. Results show that the model can be used to predict the dilutor operating conditions for which each of the studied gas-liquid systems reaches equilibrium.

Non-equilibrium condensation process in holographic superconductor with nonlinear electrodynamics

Energy Technology Data Exchange (ETDEWEB)

Liu, Yunqi; Gong, Yungui [School of Physics, Huazhong University of Science and Technology,Wuhan, Hubei 430074 (China); Wang, Bin [IFSA Collaborative Innovation Center, Department of Physics and Astronomy, Shanghai Jiao Tong University,Shanghai 200240 (China)

2016-02-17

We study the non-equilibrium condensation process in a holographic superconductor with nonlinear corrections to the U(1) gauge field. We start with an asymptotic Anti-de-Sitter(AdS) black hole against a complex scalar perturbation at the initial time, and solve the dynamics of the gravitational systems in the bulk. When the black hole temperature T is smaller than a critical value T{sub c}, the scalar perturbation grows exponentially till saturation, the final state of spacetime approaches to a hairy black hole. In the bulk theory, we find the clue of the influence of nonlinear corrections in the gauge filed on the process of the scalar field condensation. We show that the bulk dynamics in the non-equilibrium process is completely consistent with the observations on the boundary order parameter. Furthermore we examine the time evolution of horizons in the bulk non-equilibrium transformation process from the bald AdS black hole to the AdS hairy hole. Both the evolution of apparent and event horizons show that the original AdS black hole configuration requires more time to finish the transformation to become a hairy black hole if there is nonlinear correction to the electromagnetic field. We generalize our non-equilibrium discussions to the holographic entanglement entropy and find that the holographic entanglement entropy can give us further understanding of the influence of the nonlinearity in the gauge field on the scalar condensation.

Micromechanical modeling of the deformation of HCP metals

Energy Technology Data Exchange (ETDEWEB)

Graff, S. [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Materialforschung

2008-12-04

Nowadays, intense research is conducted to understand the relation between microstructural features and mechanical properties of hexagonal close-packed (hcp) metals. Due to their hexagonal structure, hcp metals exhibit mechanical properties such as strong anisotropy, which is more pronounced than for construction metals with cubic crystal structure, and tension/compression asymmetry. Deformation mechanisms in hcp metals, dislocation motion on specific slip systems and activation of twinning, are not yet completely understood. The purpose of this work is to link the physical mechanisms developing during deformation of magnesium (Mg) on the microscale with the macroscopic yielding properties of texture Mg samples. It will be shown that the mechanical behavior of hcp metals may be understood and reproduced with the help of a visco-plastic model for crystal plasticity and a phenomenological yield criterion with appropriate hardening behavior. The study of single crystal specimens subjected to channel die compression tests reveals the active slip systems and twinning systems of the material considered. The material anisotropy at mesoscale is reproduced by using adequate critical resolved shear stresses (CRSS) for the considered deformation mechanisms. In order to describe the macroscopic behavior, texture is incorporated into polycrystalline Representative Volume Elements (RVEs) and various mechanical properties of extruded bars and rolled plates can be predicted. For RVEs exhibiting the texture of rolled plates the numerical results reveal the plate's anisotropic yielding and hardening behavior on a mesoscale. In order to extend the modeling possibilities to process simulations and to allow for time-saving simulations of structural behavior, a phenomenological yield surface accounting for anisotropy and tension/compression asymmetry has been established and implemented in a finite element code. Its numerous model parameters are calibrated by an optimization

Extension of CE/SE method to non-equilibrium dissociating flows

KAUST Repository

Wen, C.Y.

2017-12-08

In this study, the hypersonic non-equilibrium flows over rounded nose geometries are numerically investigated by a robust conservation element and solution element (CE/SE) code, which is based on hybrid meshes consisting of triangular and quadrilateral elements. The dissociating and recombination chemical reactions as well as the vibrational energy relaxation are taken into account. The stiff source terms are solved by an implicit trapezoidal method of integration. Comparison with laboratory and numerical cases are provided to demonstrate the accuracy and reliability of the present CE/SE code in simulating hypersonic non-equilibrium flows.

Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Pasianot, Roberto C., E-mail: pasianot@cnea.gov.ar [Gerencia Materiales, CAC-CNEA, Avda. Gral. Paz 1499, 1650 San Martín (Argentina); CONICET, Godoy Cruz 2290, 1425 Buenos Aires (Argentina); Instituto Sabato, UNSAM/CNEA, Avda. Gral. Paz 1499, 1650 San Martín (Argentina)

2016-12-01

We study the structure of several standard and non-standard self-interstitial configurations in a series of hcp metals, by using Density Functional Theory as embodied in the computer codes SIESTA and WIEN2k. The considered metals include Be, Mg, Ti, Zr, Co, Zn, and Cd, thus spanning the whole range of experimental c/a ratios, different kinds of bonding, and even magnetism (Co). The results show the importance of low symmetry configurations, closely related to the non-basal crowdion, in order to rationalize the experimental data on self-interstitial structure and migration.

Electronic structure and equilibrium properties of hcp titanium

Indian Academy of Sciences (India)

The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

Comparing two non-equilibrium approaches to modelling of a free-burning arc

International Nuclear Information System (INIS)

Baeva, M; Uhrlandt, D; Benilov, M S; Cunha, M D

2013-01-01

Two models of high-pressure arc discharges are compared with each other and with experimental data for an atmospheric-pressure free-burning arc in argon for arc currents of 20–200 A. The models account for space-charge effects and thermal and ionization non-equilibrium in somewhat different ways. One model considers space-charge effects, thermal and ionization non-equilibrium in the near-cathode region and thermal non-equilibrium in the bulk plasma. The other model considers thermal and ionization non-equilibrium in the entire arc plasma and space-charge effects in the near-cathode region. Both models are capable of predicting the arc voltage in fair agreement with experimental data. Differences are observed in the arc attachment to the cathode, which do not strongly affect the near-cathode voltage drop and the total arc voltage for arc currents exceeding 75 A. For lower arc currents the difference is significant but the arc column structure is quite similar and the predicted bulk plasma characteristics are relatively close to each other. (paper)

Non-equilibrium assembly of microtubules: from molecules to autonomous chemical robots.

Science.gov (United States)

Hess, H; Ross, Jennifer L

2017-09-18

Biological systems have evolved to harness non-equilibrium processes from the molecular to the macro scale. It is currently a grand challenge of chemistry, materials science, and engineering to understand and mimic biological systems that have the ability to autonomously sense stimuli, process these inputs, and respond by performing mechanical work. New chemical systems are responding to the challenge and form the basis for future responsive, adaptive, and active materials. In this article, we describe a particular biochemical-biomechanical network based on the microtubule cytoskeletal filament - itself a non-equilibrium chemical system. We trace the non-equilibrium aspects of the system from molecules to networks and describe how the cell uses this system to perform active work in essential processes. Finally, we discuss how microtubule-based engineered systems can serve as testbeds for autonomous chemical robots composed of biological and synthetic components.

Some recent developments in non-equilibrium statistical physics

Indian Academy of Sciences (India)

: ... This canonical prescription is the starting point for studying a system in ... abilistic approach to non-equilibrium dynamics by treating the case of Markovian ..... equation in this network between the incoming flux and the outgoing flux at each.

Elements of non-equilibrium (ℎ, k)-dynamics at zero and finite temperatures

International Nuclear Information System (INIS)

Golubeva, O.N.; Sukhanov, A.D.

2011-01-01

We suggest a method which allows developing some elements of non-equilibrium (ℎ, k)-dynamics without use of Schroedinger equation. It is based on the generalization pf Fokker-Planck and Hamilton-Jacobi equations. Sequential considering of stochastic influence of vacuum is realized in the quantum heat bath model. We show that at the presence of quantum-thermal diffusion non-equilibrium wave functions describe the process of nearing to generalized state of thermal equilibrium at zero and finite temperatures. They can be used as a ground for universal description of transport phenomena

Non-equilibrium properties of Josephson critical current in Nb-based three terminal superconducting tunnel devices

International Nuclear Information System (INIS)

Ammendola, G.; Parlato, L.; Peluso, G.; Pepe, G.

1998-01-01

Tunnel quasi-particle injection into a superconducting film provides useful information on the non-equilibrium state inside the perturbed superconductor as well as on the potential application to electronic devices. Three terminal injector-detector superconducting devices have a long history in non-equilibrium superconductivity. In the recent past non-equilibrium phenomena have attracted again considerable attention because of many superconducting based detectors involve processes substantially non-equilibrium in nature. The possibility of using a stacked double tunnel junction to study the influence of non-equilibrium superconductivity on the Josephson critical current is now considered. An experimental study of the effect of quasi-particle injection on the Josephson current both in steady-state and pulsed experiments down to T=1.2 K is presented using 3 terminal Nb-based stacked double tunnel devices. The feasibility of a new class of particle detectors based on the direct measurement of the change in the Josephson current following the absorption of a X-ray quantum is also discussed in terms of non-equilibrium theories. (orig.)

Distributed plant simulator with two-phase flow analysis code using drift-flux non-equilibrium model for pressurized water reactors

International Nuclear Information System (INIS)

Yamamoto, Takaya; Kitamura, Masashi; Ohi, Tadashi; Akagi, Katsumi

1999-01-01

As advanced monitoring and controlling systems, such as the advanced main control console and the operator support system have been developed, real-time simulators' simulation accuracy must be improved and simulation limits must be extended. Therefore the authors have developed a distributed simulation system to achieve high processing performance using low cost hardware. Moreover, the authors have developed a thermal-hydraulic computer code, using drift-flux non-equilibrium model, which can realize a high precision two-phase flow analysis, which is considered to have the same prediction capability as two-fluid models, while achieving high speed and stability for real-time simulators. The distributed plant simulator for PWR plants was realized as a result. The distributed simulator consists of multi-processors connected to each other by an optical fiber network. Controlling software for synchronized scheduling and memory transfer was also developed. The simulation results of the four loop PWR simulator are compared with experimental data and real plant data; the agreement is satisfactory for a plant simulator. The simulation speed is also satisfactory being twice as fast as real-time. (author)

A field-theoretic approach to non-equilibrium work identities

International Nuclear Information System (INIS)

Mallick, Kirone; Orland, Henri; Moshe, Moshe

2011-01-01

We study non-equilibrium work relations for a space-dependent field with stochastic dynamics (model A). Jarzynski's equality is obtained through symmetries of the dynamical action in the path-integral representation. We derive a set of exact identities that generalize the fluctuation-dissipation relations to non-stationary and far-from-equilibrium situations. These identities are prone to experimental verification. Furthermore, we show that a well-studied invariance of the Langevin equation under supersymmetry, which is known to be broken when the external potential is time dependent, can be partially restored by adding to the action a term which is precisely Jarzynski's work. The work identities can then be retrieved as consequences of the associated Ward-Takahashi identities.

Classical and Quantum Models in Non-Equilibrium Statistical Mechanics: Moment Methods and Long-Time Approximations

Directory of Open Access Journals (Sweden)

Ramon F. Alvarez-Estrada

2012-02-01

Full Text Available We consider non-equilibrium open statistical systems, subject to potentials and to external “heat baths” (hb at thermal equilibrium at temperature T (either with ab initio dissipation or without it. Boltzmann’s classical equilibrium distributions generate, as Gaussian weight functions in momenta, orthogonal polynomials in momenta (the position-independent Hermite polynomialsHn’s. The moments of non-equilibrium classical distributions, implied by the Hn’s, fulfill a hierarchy: for long times, the lowest moment dominates the evolution towards thermal equilibrium, either with dissipation or without it (but under certain approximation. We revisit that hierarchy, whose solution depends on operator continued fractions. We review our generalization of that moment method to classical closed many-particle interacting systems with neither a hb nor ab initio dissipation: with initial states describing thermal equilibrium at T at large distances but non-equilibrium at finite distances, the moment method yields, approximately, irreversible thermalization of the whole system at T, for long times. Generalizations to non-equilibrium quantum interacting systems meet additional difficulties. Three of them are: (i equilibrium distributions (represented through Wigner functions are neither Gaussian in momenta nor known in closed form; (ii they may depend on dissipation; and (iii the orthogonal polynomials in momenta generated by them depend also on positions. We generalize the moment method, dealing with (i, (ii and (iii, to some non-equilibrium one-particle quantum interacting systems. Open problems are discussed briefly.

Partition Function and Configurational Entropy in Non-Equilibrium States: A New Theoretical Model

Directory of Open Access Journals (Sweden)

Akira Takada

2018-03-01

Full Text Available A new model of non-equilibrium thermodynamic states has been investigated on the basis of the fact that all thermodynamic variables can be derived from partition functions. We have thus attempted to define partition functions for non-equilibrium conditions by introducing the concept of pseudo-temperature distributions. These pseudo-temperatures are configurational in origin and distinct from kinetic (phonon temperatures because they refer to the particular fragments of the system with specific energies. This definition allows thermodynamic states to be described either for equilibrium or non-equilibrium conditions. In addition; a new formulation of an extended canonical partition function; internal energy and entropy are derived from this new temperature definition. With this new model; computational experiments are performed on simple non-interacting systems to investigate cooling and two distinct relaxational effects in terms of the time profiles of the partition function; internal energy and configurational entropy.

Non-equilibrium and band tailing in organic conductors

Indian Academy of Sciences (India)

. Non-equilibrium ... Introduction. Study of organic conductors and semiconductors continues to generate interest with the ... Band tailing reduces band gap or the acti- ..... (9), we can identify Eg(0) with the focal point and is proportional to P2. 1 .

Global phase equilibrium calculations: Critical lines, critical end points and liquid-liquid-vapour equilibrium in binary mixtures

DEFF Research Database (Denmark)

Cismondi, Martin; Michelsen, Michael Locht

2007-01-01

A general strategy for global phase equilibrium calculations (GPEC) in binary mixtures is presented in this work along with specific methods for calculation of the different parts involved. A Newton procedure using composition, temperature and Volume as independent variables is used for calculation...

The Rate-Controlled Constrained-Equilibrium Approach to Far-From-Local-Equilibrium Thermodynamics

Directory of Open Access Journals (Sweden)

Hameed Metghalchi

2012-01-01

Full Text Available The Rate-Controlled Constrained-Equilibrium (RCCE method for the description of the time-dependent behavior of dynamical systems in non-equilibrium states is a general, effective, physically based method for model order reduction that was originally developed in the framework of thermodynamics and chemical kinetics. A generalized mathematical formulation is presented here that allows including nonlinear constraints in non-local equilibrium systems characterized by the existence of a non-increasing Lyapunov functional under the system’s internal dynamics. The generalized formulation of RCCE enables to clarify the essentials of the method and the built-in general feature of thermodynamic consistency in the chemical kinetics context. In this paper, we work out the details of the method in a generalized mathematical-physics framework, but for definiteness we detail its well-known implementation in the traditional chemical kinetics framework. We detail proofs and spell out explicit functional dependences so as to bring out and clarify each underlying assumption of the method. In the standard context of chemical kinetics of ideal gas mixtures, we discuss the relations between the validity of the detailed balance condition off-equilibrium and the thermodynamic consistency of the method. We also discuss two examples of RCCE gas-phase combustion calculations to emphasize the constraint-dependent performance of the RCCE method.

Calculating zeros: Non-equilibrium free energy calculations

International Nuclear Information System (INIS)

Oostenbrink, Chris; Gunsteren, Wilfred F. van

2006-01-01

Free energy calculations on three model processes with theoretically known free energy changes have been performed using short simulation times. A comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods. The three processes have been chosen to represent processes often observed in biomolecular free energy calculations. They involve a redistribution of charges, the creation and annihilation of neutral particles and conformational changes. At very short overall simulation times, the thermodynamic integration approach using discrete steps is most accurate. More importantly, reasonable accuracy can be obtained using this method which seems independent of the overall simulation time. In cases where slow conformational changes play a role, fast growth simulations might have an advantage over discrete thermodynamic integration where sufficient sampling needs to be obtained at every λ-point, but only if the initial conformations do properly represent an equilibrium ensemble. From these three test cases practical lessons can be learned that will be applicable to biomolecular free energy calculations

Non-Equilibrium Turbulence and Two-Equation Modeling

Science.gov (United States)

Rubinstein, Robert

2011-01-01

Two-equation turbulence models are analyzed from the perspective of spectral closure theories. Kolmogorov theory provides useful information for models, but it is limited to equilibrium conditions in which the energy spectrum has relaxed to a steady state consistent with the forcing at large scales; it does not describe transient evolution between such states. Transient evolution is necessarily through nonequilibrium states, which can only be found from a theory of turbulence evolution, such as one provided by a spectral closure. When the departure from equilibrium is small, perturbation theory can be used to approximate the evolution by a two-equation model. The perturbation theory also gives explicit conditions under which this model can be valid, and when it will fail. Implications of the non-equilibrium corrections for the classic Tennekes-Lumley balance in the dissipation rate equation are drawn: it is possible to establish both the cancellation of the leading order Re1/2 divergent contributions to vortex stretching and enstrophy destruction, and the existence of a nonzero difference which is finite in the limit of infinite Reynolds number.

Non-equilibrium between ions and electrons inside hot spots from National Ignition Facility experiments

Directory of Open Access Journals (Sweden)

Zhengfeng Fan

2017-01-01

Full Text Available The non-equilibrium between ions and electrons in the hot spot can relax the ignition conditions in inertial confinement fusion [Fan et al., Phys. Plasmas 23, 010703 (2016], and obvious ion-electron non-equilibrium could be observed by our simulations of high-foot implosions when the ion-electron relaxation is enlarged by a factor of 2. On the other hand, in many shots of high-foot implosions on the National Ignition Facility, the observed X-ray enhancement factors due to ablator mixing into the hot spot are less than unity assuming electrons and ions have the same temperature [Meezan et al., Phys. Plasmas 22, 062703 (2015], which is not self-consistent because it can lead to negative ablator mixing into the hot spot. Actually, this non-consistency implies ion-electron non-equilibrium within the hot spot. From our study, we can infer that ion-electron non-equilibrium exists in high-foot implosions and the ion temperature could be ∼9% larger than the equilibrium temperature in some NIF shots.

Lateral interactions and non-equilibrium in surface kinetics

Science.gov (United States)

Menzel, Dietrich

2016-08-01

Work modelling reactions between surface species frequently use Langmuir kinetics, assuming that the layer is in internal equilibrium, and that the chemical potential of adsorbates corresponds to that of an ideal gas. Coverage dependences of reacting species and of site blocking are usually treated with simple power law coverage dependences (linear in the simplest case), neglecting that lateral interactions are strong in adsorbate and co-adsorbate layers which may influence kinetics considerably. My research group has in the past investigated many co-adsorbate systems and simple reactions in them. We have collected a number of examples where strong deviations from simple coverage dependences exist, in blocking, promoting, and selecting reactions. Interactions can range from those between next neighbors to larger distances, and can be quite complex. In addition, internal equilibrium in the layer as well as equilibrium distributions over product degrees of freedom can be violated. The latter effect leads to non-equipartition of energy over molecular degrees of freedom (for products) or non-equal response to those of reactants. While such behavior can usually be described by dynamic or kinetic models, the deeper reasons require detailed theoretical analysis. Here, a selection of such cases is reviewed to exemplify these points.

Two-temperature chemically non-equilibrium modelling of transferred arcs

International Nuclear Information System (INIS)

Baeva, M; Kozakov, R; Gorchakov, S; Uhrlandt, D

2012-01-01

A two-temperature chemically non-equilibrium model describing in a self-consistent manner the heat transfer, the plasma chemistry, the electric and magnetic field in a high-current free-burning arc in argon has been developed. The model is aimed at unifying the description of a thermionic tungsten cathode, a flat copper anode, and the arc plasma including the electrode sheath regions. The heat transfer in the electrodes is coupled to the plasma heat transfer considering the energy fluxes onto the electrode boundaries with the plasma. The results of the non-equilibrium model for an arc current of 200 A and an argon flow rate of 12 slpm are presented along with results obtained from a model based on the assumption of local thermodynamic equilibrium (LTE) and from optical emission spectroscopy. The plasma shows a near-LTE behaviour along the arc axis and in a region surrounding the axis which becomes wider towards the anode. In the near-electrode regions, a large deviation from LTE is observed. The results are in good agreement with experimental findings from optical emission spectroscopy. (paper)

Ward identity for non-equilibrium Fermi systems

Czech Academy of Sciences Publication Activity Database

Velický, B.; Kalvová, Anděla; Špička, Václav

2008-01-01

Roč. 77, č. 4 (2008), 041201/1-041201/4 ISSN 1098-0121 R&D Projects: GA ČR GC202/07/J051 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z10100521 Keywords : non-equilibrium * Green’s functions * quantum transport equations * Ward identity Subject RIV: BE - Theoretical Physics Impact factor: 3.322, year: 2008

Adaptive Chemical Networks under Non-Equilibrium Conditions: The Evaporating Droplet.

Science.gov (United States)

Armao, Joseph J; Lehn, Jean-Marie

2016-10-17

Non-volatile solutes in an evaporating drop experience an out-of-equilibrium state due to non-linear concentration effects and complex flow patterns. Here, we demonstrate a small molecule chemical reaction network that undergoes a rapid adaptation response to the out-of-equilibrium conditions inside the droplet leading to control over the molecular constitution and spatial arrangement of the deposition pattern. Adaptation results in a pronounced coffee stain effect and coupling to chemical concentration gradients within the drop is demonstrated. Amplification and suppression of network species are readily identifiable with confocal fluorescence microscopy. We anticipate that these observations will contribute to the design and exploration of out-of-equilibrium chemical systems, as well as be useful towards the development of point-of-care medical diagnostics and controlled deposition of small molecules through inkjet printing. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Two-phase quasi-equilibrium in β-type Ti-based bulk metallic glass composites

Science.gov (United States)

Zhang, L.; Pauly, S.; Tang, M. Q.; Eckert, J.; Zhang, H. F.

2016-01-01

The microstructural evolution of cast Ti/Zr-based bulk metallic glass composites (BMGCs) containing β-Ti still remains ambiguous. This is why to date the strategies and alloys suitable for producing such BMGCs with precisely controllable volume fractions and crystallite sizes are still rather limited. In this work, a Ti-based BMGC containing β-Ti was developed in the Ti-Zr-Cu-Co-Be system. The glassy matrix of this BMGC possesses an exceptional glass-forming ability and as a consequence, the volume fractions as well as the composition of the β-Ti dendrites remain constant over a wide range of cooling rates. This finding can be explained in terms of a two-phase quasi-equilibrium between the supercooled liquid and β-Ti, which the system attains on cooling. The two-phase quasi-equilibrium allows predicting the crystalline and glassy volume fractions by means of the lever rule and we succeeded in reproducing these values by slight variations in the alloy composition at a fixed cooling rate. The two-phase quasi-equilibrium could be of critical importance for understanding and designing the microstructures of BMGCs containing the β-phase. Its implications on the nucleation and growth of the crystalline phase are elaborated. PMID:26754315

Stochastic pumping of non-equilibrium steady-states: how molecules adapt to a fluctuating environment.

Science.gov (United States)

Astumian, R D

2018-01-11

In the absence of input energy, a chemical reaction in a closed system ineluctably relaxes toward an equilibrium state governed by a Boltzmann distribution. The addition of a catalyst to the system provides a way for more rapid equilibration toward this distribution, but the catalyst can never, in and of itself, drive the system away from equilibrium. In the presence of external fluctuations, however, a macromolecular catalyst (e.g., an enzyme) can absorb energy and drive the formation of a steady state between reactant and product that is not determined solely by their relative energies. Due to the ubiquity of non-equilibrium steady states in living systems, the development of a theory for the effects of external fluctuations on chemical systems has been a longstanding focus of non-equilibrium thermodynamics. The theory of stochastic pumping has provided insight into how a non-equilibrium steady-state can be formed and maintained in the presence of dissipation and kinetic asymmetry. This effort has been greatly enhanced by a confluence of experimental and theoretical work on synthetic molecular machines designed explicitly to harness external energy to drive non-equilibrium transport and self-assembly.

Dielectric matrix, dynamical matrix and phonon dispersion in hcp transition metal scandium

International Nuclear Information System (INIS)

Singh, Joginder; Singh, Natthi; Prakash, S.

1976-01-01

Complete dielectric matrix is evaluated for hcp transition metal scandium using the non-interacting s- and d-band model. The local field corrections which are consequence of the non-diagonal part of the dielectric matrix are calculated explicitly. The free electron approximation is used for the s-electrons and the simple tight-binding approximation is used for the d-electrons. The theory developed by Singh and others is used to invert the dielectric matrix and the explicit expressions for the dynamical matrix are obtained. The phonon dispersion relations are investigated by using the renormalized Animalu transition metal model potential (TMMP) for bare ion potential. The contribution due to non-central forces which arise due to local fields is found to be 20%. The results are found in resonably good agreement with the experimental values. (author)

Non-equilibrium thermodynamics of radiation-induced processes in solids

International Nuclear Information System (INIS)

Yurov, V.M.; Eshchanov, A.N.; Kuketaev, A.T.; Sidorenya, Yu.S.

2005-01-01

In the paper an item about a defect system response in solids on external action (temperature, pressure, light, etc.) from the point of view of non-equilibrium statistical thermodynamics is considered

X-RAY SIGNATURES OF NON-EQUILIBRIUM IONIZATION EFFECTS IN GALAXY CLUSTER ACCRETION SHOCK REGIONS

International Nuclear Information System (INIS)

Wong, Ka-Wah; Sarazin, Craig L.; Ji Li

2011-01-01

The densities in the outer regions of clusters of galaxies are very low, and the collisional timescales are very long. As a result, heavy elements will be under-ionized after they have passed through the accretion shock. We have studied systematically the effects of non-equilibrium ionization for relaxed clusters in the ΛCDM cosmology using one-dimensional hydrodynamic simulations. We found that non-equilibrium ionization effects do not depend on cluster mass, but depend strongly on redshift which can be understood by self-similar scaling arguments. The effects are stronger for clusters at lower redshifts. We present X-ray signatures such as surface brightness profiles and emission lines in detail for a massive cluster at low redshift. In general, soft emission (0.3-1.0 keV) is enhanced significantly by under-ionization, and the enhancement can be nearly an order of magnitude near the shock radius. The most prominent non-equilibrium ionization signature we found is the O VII and O VIII line ratio. The ratios for non-equilibrium ionization and collisional ionization equilibrium models are different by more than an order of magnitude at radii beyond half of the shock radius. These non-equilibrium ionization signatures are equally strong for models with different non-adiabatic shock electron heating efficiencies. We have also calculated the detectability of the O VII and O VIII lines with the future International X-ray Observatory (IXO). Depending on the line ratio measured, we conclude that an exposure of ∼130-380 ks on a moderate-redshift, massive regular cluster with the X-ray Microcalorimeter Spectrometer (XMS) on the IXO will be sufficient to provide a strong test for the non-equilibrium ionization model.

Critical dynamics a field theory approach to equilibrium and non-equilibrium scaling behavior

CERN Document Server

Täuber, Uwe C

2014-01-01

Introducing a unified framework for describing and understanding complex interacting systems common in physics, chemistry, biology, ecology, and the social sciences, this comprehensive overview of dynamic critical phenomena covers the description of systems at thermal equilibrium, quantum systems, and non-equilibrium systems. Powerful mathematical techniques for dealing with complex dynamic systems are carefully introduced, including field-theoretic tools and the perturbative dynamical renormalization group approach, rapidly building up a mathematical toolbox of relevant skills. Heuristic and qualitative arguments outlining the essential theory behind each type of system are introduced at the start of each chapter, alongside real-world numerical and experimental data, firmly linking new mathematical techniques to their practical applications. Each chapter is supported by carefully tailored problems for solution, and comprehensive suggestions for further reading, making this an excellent introduction to critic...

Instability of quantum equilibrium in Bohm's dynamics.

Science.gov (United States)

Colin, Samuel; Valentini, Antony

2014-11-08

We consider Bohm's second-order dynamics for arbitrary initial conditions in phase space. In principle, Bohm's dynamics allows for 'extended' non-equilibrium, with initial momenta not equal to the gradient of phase of the wave function (as well as initial positions whose distribution departs from the Born rule). We show that extended non-equilibrium does not relax in general and is in fact unstable. This is in sharp contrast with de Broglie's first-order dynamics, for which non-standard momenta are not allowed and which shows an efficient relaxation to the Born rule for positions. On this basis, we argue that, while de Broglie's dynamics is a tenable physical theory, Bohm's dynamics is not. In a world governed by Bohm's dynamics, there would be no reason to expect to see an effective quantum theory today (even approximately), in contradiction with observation.

Gauge/gravity duality. From quantum phase transitions towards out-of-equilibrium physics

International Nuclear Information System (INIS)

Ngo Thanh, Hai

2011-01-01

In this dissertation we use gauge/gravity duality to investigate various phenomena of strongly coupled field theories. Of special interest are quantum phase transitions, quantum critical points, transport phenomena of charges and the thermalization process of strongly coupled medium. The systems studied in this thesis might be used as models for describing condensed matter physics in a superfluid phase near the quantum critical point and the physics of quark-gluon plasma (QGP), a deconfinement phase of QCD, which has been recently created at the Relativistic Heavy Ion Collider (RHIC). Moreover, we follow the line of considering different gravity setups whose dual field descriptions show interesting phenomena of systems in thermal equilibrium, slightly out-of-equilibrium and far-from-equilibrium. We first focus on systems in equilibrium and construct holographic superfluids at finite baryon and isospin charge densities. For that we use two different approaches, the bottom-up with an U(2) Einstein-Yang-Mills theory with back-reaction and the top-down approach with a D3/D7 brane setup with two coincident D7-brane probes. In both cases we observe phase transitions from a normal to a superfluid phase at finite and also at zero temperature. In our setup, the gravity duals of superfluids are Anti-de Sitter black holes which develop vector-hair. Studying the order of phase transitions at zero temperature, in the D3/D7 brane setup we always find a second order phase transition, while in the Einstein-Yang-Mills theory, depending on the strength of the back-reaction, we obtain a continuous or first order transition. We then move to systems which are slightly out-of-equilibrium. Using the D3/D7 brane setup with N c coincident D3-branes and N f coincident D7-brane probes, we compute transport coefficients associated with massive N=2 supersymmetric hypermultiplet fields propagating through an N=4 SU(N c ) super Yang-Mills plasma in the limit of N f c . Introducing a baryon

Gauge/gravity duality. From quantum phase transitions towards out-of-equilibrium physics

Energy Technology Data Exchange (ETDEWEB)

Ngo Thanh, Hai

2011-05-02

In this dissertation we use gauge/gravity duality to investigate various phenomena of strongly coupled field theories. Of special interest are quantum phase transitions, quantum critical points, transport phenomena of charges and the thermalization process of strongly coupled medium. The systems studied in this thesis might be used as models for describing condensed matter physics in a superfluid phase near the quantum critical point and the physics of quark-gluon plasma (QGP), a deconfinement phase of QCD, which has been recently created at the Relativistic Heavy Ion Collider (RHIC). Moreover, we follow the line of considering different gravity setups whose dual field descriptions show interesting phenomena of systems in thermal equilibrium, slightly out-of-equilibrium and far-from-equilibrium. We first focus on systems in equilibrium and construct holographic superfluids at finite baryon and isospin charge densities. For that we use two different approaches, the bottom-up with an U(2) Einstein-Yang-Mills theory with back-reaction and the top-down approach with a D3/D7 brane setup with two coincident D7-brane probes. In both cases we observe phase transitions from a normal to a superfluid phase at finite and also at zero temperature. In our setup, the gravity duals of superfluids are Anti-de Sitter black holes which develop vector-hair. Studying the order of phase transitions at zero temperature, in the D3/D7 brane setup we always find a second order phase transition, while in the Einstein-Yang-Mills theory, depending on the strength of the back-reaction, we obtain a continuous or first order transition. We then move to systems which are slightly out-of-equilibrium. Using the D3/D7 brane setup with N{sub c} coincident D3-branes and N{sub f} coincident D7-brane probes, we compute transport coefficients associated with massive N=2 supersymmetric hypermultiplet fields propagating through an N=4 SU(N{sub c}) super Yang-Mills plasma in the limit of N{sub f}<

MAGNETIC RECONNECTION IN NON-EQUILIBRIUM IONIZATION PLASMA

International Nuclear Information System (INIS)

Imada, S.; Shimizu, T.; Murakami, I.; Watanabe, T.; Hara, H.

2011-01-01

We have studied the effect of time-dependent ionization and the recombination processes on magnetic reconnection in the solar corona. Petschek-type steady reconnection, in which the magnetic energy is mainly converted at the slow-mode shocks, was assumed. We carried out the time-dependent ionization calculation in the magnetic reconnection structure. We only calculated the transient ionization of iron; the other species were assumed to be in ionization equilibrium. The intensity of line emissions at specific wavelengths was also calculated for comparison with Hinode or other observations in future. We found the following: (1) iron is mostly in non-equilibrium ionization in the reconnection region; (2) the intensity of line emission estimated by the time-dependent ionization calculation is significantly different from that determined from the ionization equilibrium assumption; (3) the effect of time-dependent ionization is sensitive to the electron density in the case where the electron density is less than 10 10 cm –3 ; (4) the effect of thermal conduction lessens the time-dependent ionization effect; and (5) the effect of radiative cooling is negligibly small even if we take into account time-dependent ionization.

Lower bounds for ballistic current and noise in non-equilibrium quantum steady states

Directory of Open Access Journals (Sweden)

Benjamin Doyon

2015-03-01

Full Text Available Let an infinite, homogeneous, many-body quantum system be unitarily evolved for a long time from a state where two halves are independently thermalized. One says that a non-equilibrium steady state emerges if there are nonzero steady currents in the central region. In particular, their presence is a signature of ballistic transport. We analyze the consequences of the current observable being a conserved density; near equilibrium this is known to give rise to linear wave propagation and a nonzero Drude peak. Using the Lieb–Robinson bound, we derive, under a certain regularity condition, a lower bound for the non-equilibrium steady-state current determined by equilibrium averages. This shows and quantifies the presence of ballistic transport far from equilibrium. The inequality suggests the definition of “nonlinear sound velocities”, which specialize to the sound velocity near equilibrium in non-integrable models, and “generalized sound velocities”, which encode generalized Gibbs thermalization in integrable models. These are bounded by the Lieb–Robinson velocity. The inequality also gives rise to a bound on the energy current noise in the case of pure energy transport. We show that the inequality is satisfied in many models where exact results are available, and that it is saturated at one-dimensional criticality.

Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix; Calculo da estrutura eletronica e magnetica de impurezas 3d na matriz do Fe HCP

Energy Technology Data Exchange (ETDEWEB)

Franca, Fernando

1995-12-31

In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author) 32 refs., 19 figs., 2 tabs.

Method of non-interacting thermodynamic calculation of binary phase diagrams containing p disordered phases with variable composition and q phases with constant composition at (p, q) ≤ 10

International Nuclear Information System (INIS)

Udovskij, A.L.; Karpushkin, V.N.; Nikishina, E.A.

1991-01-01

Method of non-interacting thermodynamic calculation of state diagram of binary systems contacting p disordered phases with variable composition and q phases with constant composition for (p, q) ≤ 10 case is developed. Determination of all possible solutions of phase equilibrium equations is realized in the method. Certain application examples of computer-realized method of T-x thermodynamic calculation using PC for Cr-W, Ni-W, Ni-Al, Ni-Re binary systems are given

Self-organization of dissipative and coherent vortex structures in non-equilibrium magnetized two-dimensional plasmas

International Nuclear Information System (INIS)

Bystrenko, O; Bystrenko, T

2010-01-01

The properties of non-equilibrium magnetized plasmas confined in planar geometry are studied on the basis of first-principle microscopic Langevin dynamics computer simulations. The non-equilibrium state of plasmas is maintained due to the recombination and generation of charges. The intrinsic microscopic structure of non-equilibrium steady-state magnetized plasmas, in particular the inter-particle correlations and self-organization of vortex structures, are examined. The simulations have been performed for a wide range of parameters including strong plasma coupling, high charge recombination and generation rates and intense magnetic field. As is shown in simulations, the non-equilibrium recombination and generation processes trigger the formation of ordered dissipative or coherent drift vortex states in 2D plasmas with distinctly spatially separated components, which are far from thermal equilibrium. This is evident from the unusual properties of binary distributions and behavior of the Coulomb energy of the system, which turn out to be quite different from the ones typical for the equilibrium state of plasmas under the same conditions.

Broken detailed balance and non-equilibrium dynamics in living systems: a review

Science.gov (United States)

Gnesotto, F. S.; Mura, F.; Gladrow, J.; Broedersz, C. P.

2018-06-01

Living systems operate far from thermodynamic equilibrium. Enzymatic activity can induce broken detailed balance at the molecular scale. This molecular scale breaking of detailed balance is crucial to achieve biological functions such as high-fidelity transcription and translation, sensing, adaptation, biochemical patterning, and force generation. While biological systems such as motor enzymes violate detailed balance at the molecular scale, it remains unclear how non-equilibrium dynamics manifests at the mesoscale in systems that are driven through the collective activity of many motors. Indeed, in several cellular systems the presence of non-equilibrium dynamics is not always evident at large scales. For example, in the cytoskeleton or in chromosomes one can observe stationary stochastic processes that appear at first glance thermally driven. This raises the question how non-equilibrium fluctuations can be discerned from thermal noise. We discuss approaches that have recently been developed to address this question, including methods based on measuring the extent to which the system violates the fluctuation-dissipation theorem. We also review applications of this approach to reconstituted cytoskeletal networks, the cytoplasm of living cells, and cell membranes. Furthermore, we discuss a more recent approach to detect actively driven dynamics, which is based on inferring broken detailed balance. This constitutes a non-invasive method that uses time-lapse microscopy data, and can be applied to a broad range of systems in cells and tissue. We discuss the ideas underlying this method and its application to several examples including flagella, primary cilia, and cytoskeletal networks. Finally, we briefly discuss recent developments in stochastic thermodynamics and non-equilibrium statistical mechanics, which offer new perspectives to understand the physics of living systems.

Broken detailed balance and non-equilibrium dynamics in living systems: a review.

Science.gov (United States)

Gnesotto, F S; Mura, F; Gladrow, J; Broedersz, C P

2018-03-05

Living systems operate far from thermodynamic equilibrium. Enzymatic activity can induce broken detailed balance at the molecular scale. This molecular scale breaking of detailed balance is crucial to achieve biological functions such as high-fidelity transcription and translation, sensing, adaptation, biochemical patterning, and force generation. While biological systems such as motor enzymes violate detailed balance at the molecular scale, it remains unclear how non-equilibrium dynamics manifests at the mesoscale in systems that are driven through the collective activity of many motors. Indeed, in several cellular systems the presence of non-equilibrium dynamics is not always evident at large scales. For example, in the cytoskeleton or in chromosomes one can observe stationary stochastic processes that appear at first glance thermally driven. This raises the question how non-equilibrium fluctuations can be discerned from thermal noise. We discuss approaches that have recently been developed to address this question, including methods based on measuring the extent to which the system violates the fluctuation-dissipation theorem. We also review applications of this approach to reconstituted cytoskeletal networks, the cytoplasm of living cells, and cell membranes. Furthermore, we discuss a more recent approach to detect actively driven dynamics, which is based on inferring broken detailed balance. This constitutes a non-invasive method that uses time-lapse microscopy data, and can be applied to a broad range of systems in cells and tissue. We discuss the ideas underlying this method and its application to several examples including flagella, primary cilia, and cytoskeletal networks. Finally, we briefly discuss recent developments in stochastic thermodynamics and non-equilibrium statistical mechanics, which offer new perspectives to understand the physics of living systems.

A development of multi-Species mass transport model considering thermodynamic phase equilibrium

DEFF Research Database (Denmark)

Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn

2008-01-01

) variation in solid-phase composition when using different types of cement, (ii) physicochemical evaluation of steel corrosion initiation behaviour by calculating the molar ratio of chloride ion to hydroxide ion [Cl]/[OH] in pore solution, (iii) complicated changes of solid-phase composition caused......In this paper, a multi-species mass transport model, which can predict time dependent variation of pore solution and solid-phase composition due to the mass transport into the hardened cement paste, has been developed. Since most of the multi-species models established previously, based...... on the Poisson-Nernst-Planck theory, did not involve the modeling of chemical process, it has been coupled to thermodynamic equilibrium model in this study. By the coupling of thermodynamic equilibrium model, the multi-species model could simulate many different behaviours in hardened cement paste such as: (i...

Monte Carlo estimates of interfacial tension in the two-dimensional Ising model from non-equilibrium methods

International Nuclear Information System (INIS)

Híjar, Humberto; Sutmann, Godehard

2008-01-01

Non-equilibrium methods for estimating free energy differences are used in order to calculate the interfacial tension between domains with opposite magnetizations in two-dimensional Ising lattices. Non-equilibrium processes are driven by changing the boundary conditions for two opposite sides of the lattice from periodic to antiperiodic and vice versa. This mechanism, which promotes the appearance and disappearance of the interface, is studied by means of Monte Carlo simulations performed at different rates and using different algorithms, thus allowing for testing the applicability of non-equilibrium methods for processes driven far from or close to equilibrium. Interfaces in lattices with different widths and heights are studied and the interface tension as a function of these quantities is obtained. It is found that the estimates of the interfacial tension from non-equilibrium procedures are in good agreement with previous reports as well as with exact results. The efficiency of the different procedures used is analyzed and the dynamics of the interface under these perturbations is briefly discussed. A method for determining the efficiency of non-equilibrium methods as regards thermodynamic perturbation is also presented. It is found that for all cases studied, the Crooks non-equilibrium method for estimating free energy differences is the most efficient one

Thermodynamics of dilute 3He-4He solid solutions with hcp structure

Science.gov (United States)

Chishko, K. A.

2018-02-01

To interpret the anomalies in heat capacity CV(T) and temperature-dependent pressure P(T) of solid hexagonal close-packed (hcp) 4He we exploit the model of hcp crystalline polytype with specific lattice degrees of freedom and describe the thermodynamics of impurity-free 4He solid as superposition of phononic and polytypic contributions. The hcp-based polytype is a stack of 2D basal atomic monolayers on triangular lattice packed with arbitrary long (up to infinity) spatial period along the hexagonal c axis perpendicular to the basal planes. It is a crystal with perfect ordering along the layers, but without microscopic translational symmetry in perpendicular direction (which remains, nevertheless, the rotational crystallographic axis of third order, so that the polytype can be considered as semidisordered system). Each atom of the hcp polytype has twelve crystallographic neighbors in both first and second coordination spheres at any arbitrary packing order. It is shown that the crystal of such structure behaves as anisotropic elastic medium with specific dispersion law of phonon excitations along c axis. The free energy and the heat capacity consist of two terms: one of them is a normal contribution [with CV(T) ˜ T3] from phonon excitations in an anisotropic lattice of hexagonal symmetry, and another term (an "excessive" heat) is a contribution resulted by packing entropy from quasi-one-dimensional system of 2D basal planes on triangular lattice stacked randomly along c axis without braking the closest pack between neighboring atomic layers. The excessive part of the free energy has been treated within 1D quasi-Ising (lattice gas) model using the transfer matrix approach. This model makes us possible to interpret successfully the thermodynamic anomaly (heat capacity peak in hcp 4He) observed experimentally.

Phase stability analysis of liquid-liquid equilibrium with stochastic methods

Directory of Open Access Journals (Sweden)

G. Nagatani

2008-09-01

Full Text Available Minimization of Gibbs free energy using activity coefficient models and nonlinear equation solution techniques is commonly applied to phase stability problems. However, when conventional techniques, such as the Newton-Raphson method, are employed, serious convergence problems may arise. Due to the existence of multiple solutions, several problems can be found in modeling liquid-liquid equilibrium of multicomponent systems, which are highly dependent on the initial guess. In this work phase stability analysis of liquid-liquid equilibrium is investigated using the NRTL model. For this purpose, two distinct stochastic numerical algorithms are employed to minimize the tangent plane distance of Gibbs free energy: a subdivision algorithm that can find all roots of nonlinear equations for liquid-liquid stability analysis and the Simulated Annealing method. Results obtained in this work for the two stochastic algorithms are compared with those of the Interval Newton method from the literature. Several different binary and multicomponent systems from the literature were successfully investigated.

A statistical method for evaluation of the experimental phase equilibrium data of simple clathrate hydrates

DEFF Research Database (Denmark)

Eslamimanesh, Ali; Gharagheizi, Farhad; Mohammadi, Amir H.

2012-01-01

We, herein, present a statistical method for diagnostics of the outliers in phase equilibrium data (dissociation data) of simple clathrate hydrates. The applied algorithm is performed on the basis of the Leverage mathematical approach, in which the statistical Hat matrix, Williams Plot, and the r......We, herein, present a statistical method for diagnostics of the outliers in phase equilibrium data (dissociation data) of simple clathrate hydrates. The applied algorithm is performed on the basis of the Leverage mathematical approach, in which the statistical Hat matrix, Williams Plot...... in exponential form is used to represent/predict the hydrate dissociation pressures for three-phase equilibrium conditions (liquid water/ice–vapor-hydrate). The investigated hydrate formers are methane, ethane, propane, carbon dioxide, nitrogen, and hydrogen sulfide. It is interpreted from the obtained results...

Non-equilibrium dynamics and floral trait interactions shape extant angiosperm diversity.

Science.gov (United States)

O'Meara, Brian C; Smith, Stacey D; Armbruster, W Scott; Harder, Lawrence D; Hardy, Christopher R; Hileman, Lena C; Hufford, Larry; Litt, Amy; Magallón, Susana; Smith, Stephen A; Stevens, Peter F; Fenster, Charles B; Diggle, Pamela K

2016-05-11

Why are some traits and trait combinations exceptionally common across the tree of life, whereas others are vanishingly rare? The distribution of trait diversity across a clade at any time depends on the ancestral state of the clade, the rate at which new phenotypes evolve, the differences in speciation and extinction rates across lineages, and whether an equilibrium has been reached. Here we examine the role of transition rates, differential diversification (speciation minus extinction) and non-equilibrium dynamics on the evolutionary history of angiosperms, a clade well known for the abundance of some trait combinations and the rarity of others. Our analysis reveals that three character states (corolla present, bilateral symmetry, reduced stamen number) act synergistically as a key innovation, doubling diversification rates for lineages in which this combination occurs. However, this combination is currently less common than predicted at equilibrium because the individual characters evolve infrequently. Simulations suggest that angiosperms will remain far from the equilibrium frequencies of character states well into the future. Such non-equilibrium dynamics may be common when major innovations evolve rarely, allowing lineages with ancestral forms to persist, and even outnumber those with diversification-enhancing states, for tens of millions of years. © 2016 The Author(s).

Non-equilibrium relaxation in a stochastic lattice Lotka-Volterra model

Science.gov (United States)

Chen, Sheng; Täuber, Uwe C.

2016-04-01

We employ Monte Carlo simulations to study a stochastic Lotka-Volterra model on a two-dimensional square lattice with periodic boundary conditions. If the (local) prey carrying capacity is finite, there exists an extinction threshold for the predator population that separates a stable active two-species coexistence phase from an inactive state wherein only prey survive. Holding all other rates fixed, we investigate the non-equilibrium relaxation of the predator density in the vicinity of the critical predation rate. As expected, we observe critical slowing-down, i.e., a power law dependence of the relaxation time on the predation rate, and algebraic decay of the predator density at the extinction critical point. The numerically determined critical exponents are in accord with the established values of the directed percolation universality class. Following a sudden predation rate change to its critical value, one finds critical aging for the predator density autocorrelation function that is also governed by universal scaling exponents. This aging scaling signature of the active-to-absorbing state phase transition emerges at significantly earlier times than the stationary critical power laws, and could thus serve as an advanced indicator of the (predator) population’s proximity to its extinction threshold.

Ignition conditions relaxation for central hot-spot ignition with an ion-electron non-equilibrium model

Science.gov (United States)

Fan, Zhengfeng; Liu, Jie

2016-10-01

We present an ion-electron non-equilibrium model, in which the hot-spot ion temperature is higher than its electron temperature so that the hot-spot nuclear reactions are enhanced while energy leaks are considerably reduced. Theoretical analysis shows that the ignition region would be significantly enlarged in the hot-spot rhoR-T space as compared with the commonly used equilibrium model. Simulations show that shocks could be utilized to create and maintain non-equilibrium conditions within the hot spot, and the hot-spot rhoR requirement is remarkably reduced for achieving self-heating. In NIF high-foot implosions, it is observed that the x-ray enhancement factors are less than unity, which is not self-consistent and is caused by assuming Te =Ti. And from this non-consistency, we could infer that ion-electron non-equilibrium exists in the high-foot implosions and the ion temperature could be 9% larger than the equilibrium temperature.

Asymptotic analysis of discrete schemes for non-equilibrium radiation diffusion

International Nuclear Information System (INIS)

Cui, Xia; Yuan, Guang-wei; Shen, Zhi-jun

2016-01-01

Motivated by providing well-behaved fully discrete schemes in practice, this paper extends the asymptotic analysis on time integration methods for non-equilibrium radiation diffusion in [2] to space discretizations. Therein studies were carried out on a two-temperature model with Larsen's flux-limited diffusion operator, both the implicitly balanced (IB) and linearly implicit (LI) methods were shown asymptotic-preserving. In this paper, we focus on asymptotic analysis for space discrete schemes in dimensions one and two. First, in construction of the schemes, in contrast to traditional first-order approximations, asymmetric second-order accurate spatial approximations are devised for flux-limiters on boundary, and discrete schemes with second-order accuracy on global spatial domain are acquired consequently. Then by employing formal asymptotic analysis, the first-order asymptotic-preserving property for these schemes and furthermore for the fully discrete schemes is shown. Finally, with the help of manufactured solutions, numerical tests are performed, which demonstrate quantitatively the fully discrete schemes with IB time evolution indeed have the accuracy and asymptotic convergence as theory predicts, hence are well qualified for both non-equilibrium and equilibrium radiation diffusion. - Highlights: • Provide AP fully discrete schemes for non-equilibrium radiation diffusion. • Propose second order accurate schemes by asymmetric approach for boundary flux-limiter. • Show first order AP property of spatially and fully discrete schemes with IB evolution. • Devise subtle artificial solutions; verify accuracy and AP property quantitatively. • Ideas can be generalized to 3-dimensional problems and higher order implicit schemes.

High-pressure phase equilibrium data for systems with carbon dioxide, α-humulene and trans-caryophyllene

International Nuclear Information System (INIS)

Michielin, Eliane M.Z.; Rosso, Sibele R.; Franceschi, Elton; Borges, Gustavo R.; Corazza, Marcos L.; Oliveira, J. Vladimir; Ferreira, Sandra R.S.

2009-01-01

The aim of this work is to report phase equilibrium data for the binary systems (CO 2 + α-humulene) and (CO 2 + trans-caryophyllene), and for the ternary system (CO 2 + α-humulene + trans-caryophyllene). Results from literature show that α-humulene and trans-caryophyllene are the main compounds responsible for the anti-inflammatory and anti-allergic characteristics attributed to the medicinal plant Cordia verbenacea D.C., hence giving importance to the phase behaviour investigation performed in this work. Phase equilibrium experiments were performed in a high-pressure, variable-volume view cell over the temperature range of T = (303 to 343) K and pressures up to 20 MPa. (Liquid + liquid) and (vapour + liquid + liquid) equilibrium were observed at T = 303 K, while (vapour + liquid) phase transitions were verified to occur from T = (313 to 343) K, for all systems studied. Thermodynamic modelling was performed using the Peng-Robinson equation of state and the classical quadratic mixing rules, with a satisfactory agreement between experimental and calculated values

The influence of peak shock stress on the high pressure phase transformation in Zr

International Nuclear Information System (INIS)

Cerreta, E K; Addessio, F L; Bronkhorst, C A; Brown, D W; Escobedo, J P; Fensin, S J; Gray, G T III; Lookman, T; Rigg, P A; Trujillo, C P

2014-01-01

At high pressures zirconium is known to undergo a phase transformation from the hexagonal close packed (HCP) alpha phase to the simple hexagonal omega phase. Under conditions of shock loading, a significant volume fraction of high-pressure omega phase is retained upon release. However, the hysteresis in this transformation is not well represented by equilibrium phase diagrams and the multi-phase plasticity under shock conditions is not well understood. For these reasons, the influence of peak shock stress and temperature on the retention of omega phase in Zr has been explored. VISAR and PDV measurements along with post-mortem metallographic and neutron diffraction characterization of soft recovered specimens have been utilized to quantify the volume fraction of retained omega phase and qualitatively understand the kinetics of this transformation. In turn, soft recovered specimens with varying volume fractions of retained omega phase have been utilized to understand the contribution of omega and alpha phases to strength in shock loaded Zr.

Potential and flux field landscape theory. II. Non-equilibrium thermodynamics of spatially inhomogeneous stochastic dynamical systems

International Nuclear Information System (INIS)

Wu, Wei; Wang, Jin

2014-01-01

We have established a general non-equilibrium thermodynamic formalism consistently applicable to both spatially homogeneous and, more importantly, spatially inhomogeneous systems, governed by the Langevin and Fokker-Planck stochastic dynamics with multiple state transition mechanisms, using the potential-flux landscape framework as a bridge connecting stochastic dynamics with non-equilibrium thermodynamics. A set of non-equilibrium thermodynamic equations, quantifying the relations of the non-equilibrium entropy, entropy flow, entropy production, and other thermodynamic quantities, together with their specific expressions, is constructed from a set of dynamical decomposition equations associated with the potential-flux landscape framework. The flux velocity plays a pivotal role on both the dynamic and thermodynamic levels. On the dynamic level, it represents a dynamic force breaking detailed balance, entailing the dynamical decomposition equations. On the thermodynamic level, it represents a thermodynamic force generating entropy production, manifested in the non-equilibrium thermodynamic equations. The Ornstein-Uhlenbeck process and more specific examples, the spatial stochastic neuronal model, in particular, are studied to test and illustrate the general theory. This theoretical framework is particularly suitable to study the non-equilibrium (thermo)dynamics of spatially inhomogeneous systems abundant in nature. This paper is the second of a series

Energy flow in non-equilibrium conformal field theory

Science.gov (United States)

Bernard, Denis; Doyon, Benjamin

2012-09-01

We study the energy current and its fluctuations in quantum gapless 1d systems far from equilibrium modeled by conformal field theory, where two separated halves are prepared at distinct temperatures and glued together at a point contact. We prove that these systems converge towards steady states, and give a general description of such non-equilibrium steady states in terms of quantum field theory data. We compute the large deviation function, also called the full counting statistics, of energy transfer through the contact. These are universal and satisfy fluctuation relations. We provide a simple representation of these quantum fluctuations in terms of classical Poisson processes whose intensities are proportional to Boltzmann weights.

Modeling chromatographic columns. Non-equilibrium packed-bed adsorption with non-linear adsorption isotherms

NARCIS (Netherlands)

Özdural, A.R.; Alkan, A.; Kerkhof, P.J.A.M.

2004-01-01

In this work a new mathematical model, based on non-equilibrium conditions, describing the dynamic adsorption of proteins in columns packed with spherical adsorbent particles is used to study the performance of chromatographic systems. Simulations of frontal chromatography, including axial

A Tightly Coupled Non-Equilibrium Magneto-Hydrodynamic Model for Inductively Coupled RF Plasmas

Science.gov (United States)

2016-02-29

development a tightly coupled magneto-hydrodynamic model for Inductively Coupled Radio- Frequency (RF) Plasmas. Non Local Thermodynamic Equilibrium (NLTE...for Inductively Coupled Radio-Frequency (RF) Plasmas. Non Local Thermodynamic Equilibrium (NLTE) effects are described based on a hybrid State-to-State...Inductively Coupled Plasma (ICP) torches have wide range of possible applications which include deposition of metal coatings, synthesis of ultra-fine powders

Teaching at the edge of knowledge: Non-equilibrium statistical physics

Science.gov (United States)

Schmittmann, Beate

2007-03-01

As physicists become increasingly interested in biological problems, we frequently find ourselves confronted with complex open systems, involving many interacting constituents and characterized by non-vanishing fluxes of mass or energy. Faced with the task of predicting macroscopic behaviors from microscopic information for these non-equilibrium systems, the familiar Gibbs-Boltzmann framework fails. The development of a comprehensive theoretical characterization of non-equilibrium behavior is one of the key challenges of modern condensed matter physics. In its absence, several approaches have been developed, from master equations to thermostatted molecular dynamics, which provide key insights into the rich and often surprising phenomenology of systems far from equilibrium. In my talk, I will address some of these methods, selecting those that are most relevant for a broad range of interdisciplinary problems from biology to traffic, finance, and sociology. The ``portability'' of these methods makes them valuable for graduate students from a variety of disciplines. To illustrate how different methods can complement each other when probing a problem from, e.g., the life sciences, I will discuss some recent attempts at modeling translation, i.e., the process by which the genetic information encoded on an mRNA is translated into the corresponding protein.

A Novel Derivation of the Time Evolution of the Entropy for Macroscopic Systems in Thermal Non-Equilibrium

Directory of Open Access Journals (Sweden)

Enrico Sciubba

2017-11-01

Full Text Available The paper discusses how the two thermodynamic properties, energy (U and exergy (E, can be used to solve the problem of quantifying the entropy of non-equilibrium systems. Both energy and exergy are a priori concepts, and their formal dependence on thermodynamic state variables at equilibrium is known. Exploiting the results of a previous study, we first calculate the non-equilibrium exergy En-eq can be calculated for an arbitrary temperature distributions across a macroscopic body with an accuracy that depends only on the available information about the initial distribution: the analytical results confirm that En-eq exponentially relaxes to its equilibrium value. Using the Gyftopoulos-Beretta formalism, a non-equilibrium entropy Sn-eq(x,t is then derived from En-eq(x,t and U(x,t. It is finally shown that the non-equilibrium entropy generation between two states is always larger than its equilibrium (herein referred to as “classical” counterpart. We conclude that every iso-energetic non-equilibrium state corresponds to an infinite set of non-equivalent states that can be ranked in terms of increasing entropy. Therefore, each point of the Gibbs plane corresponds therefore to a set of possible initial distributions: the non-equilibrium entropy is a multi-valued function that depends on the initial mass and energy distribution within the body. Though the concept cannot be directly extended to microscopic systems, it is argued that the present formulation is compatible with a possible reinterpretation of the existing non-equilibrium formulations, namely those of Tsallis and Grmela, and answers at least in part one of the objections set forth by Lieb and Yngvason. A systematic application of this paradigm is very convenient from a theoretical point of view and may be beneficial for meaningful future applications in the fields of nano-engineering and biological sciences.

Thermodynamic behavior of poly(3-alkyl thiophene) blends: Equilibrium cocrystal formation and phase segregation.

Science.gov (United States)

Pal, Susmita; Nandi, Arun K

2005-02-24

The equilibrium cocrystal formation of poly(3-alkyl thiophene) (P3AT) blends has been studied by isothermal cocrystallization in a differential scanning calorimeter (DSC-7). The equilibrium melting points (T(m)0) of the cocrystals are measured using the Hoffman-Weeks extrapolation procedure. The equilibrium phase diagrams are of three different types: (a) concave upward, (b) linear, and (c) linear with phase separation at higher content of lower melting component. The phase diagram nature depends on the regioregularity difference and also on the difference in the number of carbon atoms in the pendent alkyl group of the components. The origin of biphasic nature of type "c" phase diagram has been explored from the glass transition temperature (Tg) measurement using a dynamic mechanical analyzer. The biphasic compositions show two glass transition temperatures (Tg) as well as two beta transition temperatures (T beta). The T(g)s of phase-separated regions correspond to almost the component values but the T(beta)s correspond to that of a lower (T beta) component value, and the other is higher than that of the higher (T beta) component value. Possible reasons are discussed from the interchain lamella thickness in the P3AT blends and molecular modeling using molecular mechanics program.

Kinetic equations within the formalism of non-equilibrium thermo field dynamics

International Nuclear Information System (INIS)

Arimitsu, Toshihico

1988-01-01

After reviewing the real-time formalism of dissipative quantum field theory, i.e. non-equilibrium thermo field dynamics (NETFD), a kinetic equation, a self-consistent equation for the dissipation coefficient and a ''mass'' or ''chemical potential'' renormalization equation for non-equilibrium transient situations are extracted out of the two-point Green's function of the Heisenberg field, in their most general forms upon the basic requirements of NETFD. The formulation is applied to the electron-phonon system, as an example, where the gradient expansion and the quasi-particle approximation are performed. The formalism of NETFD is reinvestigated in connection with the kinetic equations. (orig.)

Electronic structure and equilibrium properties of hcp titanium and ...

Indian Academy of Sciences (India)

-d) and zirco- nium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are ...

Search for anisotropy in the Debye-Waller factor of HCP solid 4He

Science.gov (United States)

Barnes, Ashleigh L.; Hinde, Robert J.

2016-02-01

The properties of hexagonal close packed (hcp) solid 4He are dominated by large atomic zero point motions. An accurate description of these motions is therefore necessary in order to accurately calculate the properties of the system, such as the Debye-Waller (DW) factors. A recent neutron scattering experiment reported significant anisotropy in the in-plane and out-of-plane DW factors for hcp solid 4He at low temperatures, where thermal effects are negligible and only zero-point motions are expected to contribute. By contrast, no such anisotropy was observed either in earlier experiments or in path integral Monte Carlo (PIMC) simulations of solid hcp 4He. However, the earlier experiments and the PIMC simulations were both carried out at higher temperatures where thermal effects could be substantial. We seek to understand the cause of this discrepancy through variational quantum Monte Carlo simulations utilizing an accurate pair potential and a modified trial wavefunction which allows for anisotropy. Near the melting density, we find no anisotropy in an ideal hcp 4He crystal. A theoretical equation of state is derived from the calculated energies of the ideal crystal over a range of molar volumes from 7.88 to 21.3 cm3, and is found to be in good qualitative agreement with experimental data.

Potential and flux field landscape theory. I. Global stability and dynamics of spatially dependent non-equilibrium systems.

Science.gov (United States)

Wu, Wei; Wang, Jin

2013-09-28

We established a potential and flux field landscape theory to quantify the global stability and dynamics of general spatially dependent non-equilibrium deterministic and stochastic systems. We extended our potential and flux landscape theory for spatially independent non-equilibrium stochastic systems described by Fokker-Planck equations to spatially dependent stochastic systems governed by general functional Fokker-Planck equations as well as functional Kramers-Moyal equations derived from master equations. Our general theory is applied to reaction-diffusion systems. For equilibrium spatially dependent systems with detailed balance, the potential field landscape alone, defined in terms of the steady state probability distribution functional, determines the global stability and dynamics of the system. The global stability of the system is closely related to the topography of the potential field landscape in terms of the basins of attraction and barrier heights in the field configuration state space. The effective driving force of the system is generated by the functional gradient of the potential field alone. For non-equilibrium spatially dependent systems, the curl probability flux field is indispensable in breaking detailed balance and creating non-equilibrium condition for the system. A complete characterization of the non-equilibrium dynamics of the spatially dependent system requires both the potential field and the curl probability flux field. While the non-equilibrium potential field landscape attracts the system down along the functional gradient similar to an electron moving in an electric field, the non-equilibrium flux field drives the system in a curly way similar to an electron moving in a magnetic field. In the small fluctuation limit, the intrinsic potential field as the small fluctuation limit of the potential field for spatially dependent non-equilibrium systems, which is closely related to the steady state probability distribution functional, is

A Non-Equilibrium Sediment Transport Model for Dam Break Flow over Moveable Bed Based on Non-Uniform Rectangular Mesh

Directory of Open Access Journals (Sweden)

Gangfeng Wu

2018-05-01

Full Text Available The use of multiple-level non-uniform rectangular mesh in coupled flow and sediment transport modeling is preferred to achieve high accuracy in important region without increasing computational cost greatly. Here, a robust coupled hydrodynamic and non-equilibrium sediment transport model is developed on non-uniform rectangular mesh to simulate dam break flow over movable beds. The enhanced shallow water and sediment transport equations are adopted to consider the mass and momentum exchange between the flow phase and sediment phase. The flux at the interface is calculated by the positivity preserving central upwind scheme, which belongs to Godunov-type Riemann-problem-solver-free central schemes and is less expensive than other popular Riemann solvers while still capable of tracking wet/dry fronts accurately. The nonnegative water depth reconstruction method is used to achieve second-order accuracy in space. The model was first verified against two laboratory experiments of dam break flow over irregular fixed bed. Then the quantitative performance of the model was further investigated by comparing the computational results with measurement data of dam break flow over movable bed. The good agreements between the measurements and the numerical simulations are found for the flow depth, velocity and bed changes.

Direct transition from a stable equilibrium to quasiperiodicity in non-smooth systems

DEFF Research Database (Denmark)

Zhusubaliyev, Z.T.; Mosekilde, Erik

2008-01-01

The purpose of this Letter is to show how a border-collision bifurcation in a piecewise-smooth dynamical system can produce a direct transition from a stable equilibrium point to a two-dimensional invariant torus. Considering a system of nonautonomous differential equations describing the behavior...... of a power electronic DC/DC converter, we first determine the chart of dynamical modes and show that there is a region of parameter space in which the system has a single stable equilibrium point. Under variation of the parameters, this equilibrium may collide with a discontinuity boundary between two smooth...... regions in phase space. When this happens, one can observe a number of different bifurcation scenarios. One scenario is the continuous transformation of the stable equilibrium into a stable period-1 cycle. Another is the transformation of the stable equilibrium into an unstable period-1 cycle with complex...

Thermal non-equilibrium heat transfer in a porous cavity in the presence of bio-chemical heat source

Directory of Open Access Journals (Sweden)

Nazari Mohsen

2015-01-01

Full Text Available This paper is concerned with thermal non-equilibrium natural convection in a square cavity filled with a porous medium in the presence of a biomass which is transported in the cavity. The biomass can consume a secondary moving substrate. The physics of the presented problem is related to the analysis of heat and mass transfer in a composting process that controlled by internal heat generation. The intensity of the bio-heat source generated in the cavity is equal to the rate of consumption of the substrate by the biomass. It is assumed that the porous medium is homogeneous and isotropic. A two-field model that represents the fluid and solid phase temperature fields separately is used for energy equation. A simplified Monod model is introduced along with the governing equations to describe the consumption of the substrate by the biomass. In other word, the transient biochemical heat source which is dependent on a solute concentration is considered in the energy equations. Investigation of the biomass activity and bio-chemical heat generation in the case of thermal non-equilibrium assumption has not been considered in the literature and they are open research topics. The effects of thermal non-equilibrium model on heat transfer, flow pattern and biomass transfer are investigated. The effective parameters which have a direct impact on the generated bio-chemical heat source are also presented. The influences of the non-dimensional parameters such as fluid-to-solid conductivity ratio on the temperature distribution are presented.

Equilibrium and non-equilibrium charge-state distributions of 2.0 MeV/u carbon ions passing through carbon foils

International Nuclear Information System (INIS)

Imai, M.; Sataka, M.; Matsuda, M.; Okayasu, S.; Kawatsura, K.; Takahiro, K.; Komaki, K.; Shibata, H.; Nishio, K.

2015-01-01

Both equilibrium and non-equilibrium charge-state distributions were studied experimentally for 2.0 MeV/u carbon ions after passing through carbon foils. Measured charge-state distribution established the equilibrium at a target thickness of 10 μg/cm 2 and this remained unchanged until a maximum target thickness of 98 μg/cm 2 . The equilibrium charge-state distribution, the equilibrium mean charge-state, and the width and skewness of the equilibrium distribution were compared with predictions using existing semi-empirical formulae as well as simulation results, including the ETACHA code. It was found that charge-state distributions, mean charge states, and distribution widths for C 2+ , C 3+ , and C 4+ incident ions merged into quasi-equilibrium values at a target thickness of 5.7 μg/cm 2 in the pre-equilibrium region and evolved simultaneously to the ‘real equilibrium’ values for all of the initial charge states, including C 5+ and C 6+ ions, as previously demonstrated for sulfur projectile ions at the same velocity (Imai et al., 2009). Two kinds of simulation, ETACHA and solution of rate equations taking only single electron transfers into account, were used, and both of them reproduced the measured charge evolution qualitatively. The quasi-equilibrium behavior could be reproduced with the ETACHA code, but not with solution of elementary rate equations

Generalized-stacking-fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation.

Science.gov (United States)

Wang, Cheng; Wang, Huiyuan; Huang, Tianlong; Xue, Xuena; Qiu, Feng; Jiang, Qichuan

2015-05-22

Although solid Au is usually most stable as a face-centered cubic (fcc) structure, pure hexagonal close-packed (hcp) Au has been successfully fabricated recently. However, the phase stability and mechanical property of this new material are unclear, which may restrict its further applications. Here we present the evidence that hcp → fcc phase transformation can proceed easily in Au by first-principles calculations. The extremely low generalized-stacking-fault (GSF) energy in the basal slip system implies a great tendency to form basal stacking faults, which opens the door to phase transformation from hcp to fcc. Moreover, the Au lattice extends slightly within the superficial layers due to the self-assembly of alkanethiolate species on hcp Au (0001) surface, which may also contribute to the hcp → fcc phase transformation. Compared with hcp Mg, the GSF energies for non-basal slip systems and the twin-boundary (TB) energies for and twins are larger in hcp Au, which indicates the more difficulty in generating non-basal stacking faults and twins. The findings provide new insights for understanding the nature of the hcp → fcc phase transformation and guide the experiments of fabricating and developing materials with new structures.

Applications of non-equilibrium plasma in chemical processes

International Nuclear Information System (INIS)

Patino, P.; Castro, A.

2003-01-01

By means of optical emission spectroscopy the population of O( 3 P) in a non-equilibrium, high voltage, oxygen plasma, and O( 3 P), H and OH in another of steam in radio frequency, have been followed. Reactions of both plasmas with liquid hydrocarbons have produced oxidation and/or hydrogenation, depending on the conditions of each one. (Author)

Non-equilibrium statistical physics with application to disordered systems

CERN Document Server

Cáceres, Manuel Osvaldo

2017-01-01

This textbook is the result of the enhancement of several courses on non-equilibrium statistics, stochastic processes, stochastic differential equations, anomalous diffusion and disorder. The target audience includes students of physics, mathematics, biology, chemistry, and engineering at undergraduate and graduate level with a grasp of the basic elements of mathematics and physics of the fourth year of a typical undergraduate course. The little-known physical and mathematical concepts are described in sections and specific exercises throughout the text, as well as in appendices. Physical-mathematical motivation is the main driving force for the development of this text. It presents the academic topics of probability theory and stochastic processes as well as new educational aspects in the presentation of non-equilibrium statistical theory and stochastic differential equations.. In particular it discusses the problem of irreversibility in that context and the dynamics of Fokker-Planck. An introduction on fluc...

Dilepton production from quark gluon plasma using non-equilibrium thermodynamics

International Nuclear Information System (INIS)

Sinha, B.

1984-01-01

The importance of the approach phase to the thermodynamic equilibrium has been investigated for dilepton production from quark-gluon plasma - an effective temperature for the quarks as Brounian particle in a heat bath of gluons has been suggested. The spectrum for low invariant mass is, as a consequence, sharper

Observation of mass flux through hcp 4He off the melting curve

International Nuclear Information System (INIS)

Ray, M W; Hallock, R B

2009-01-01

Solid hcp 4 He has been created off the melting curve using two growth techniques. In an effort to observe the flow of 4 He through the solid, rather than squeezing the solid directly, the experimental apparatus allows injection of 4 He atoms from superfluid in porous Vycor directly into the solid. We will describe the apparatus and our observations. Evidence for the transport of mass through a sample cell filled with hcp solid 4 He off the melting curve is found. The temperature and pressure dependence of this behavior will be presented.

The effect of non-equilibrium metal cooling on the interstellar medium

Science.gov (United States)

Capelo, Pedro R.; Bovino, Stefano; Lupi, Alessandro; Schleicher, Dominik R. G.; Grassi, Tommaso

2018-04-01

By using a novel interface between the modern smoothed particle hydrodynamics code GASOLINE2 and the chemistry package KROME, we follow the hydrodynamical and chemical evolution of an isolated galaxy. In order to assess the relevance of different physical parameters and prescriptions, we constructed a suite of 10 simulations, in which we vary the chemical network (primordial and metal species), how metal cooling is modelled (non-equilibrium versus equilibrium; optically thin versus thick approximation), the initial gas metallicity (from 10 to 100 per cent solar), and how molecular hydrogen forms on dust. This is the first work in which metal injection from supernovae, turbulent metal diffusion, and a metal network with non-equilibrium metal cooling are self-consistently included in a galaxy simulation. We find that properly modelling the chemical evolution of several metal species and the corresponding non-equilibrium metal cooling has important effects on the thermodynamics of the gas, the chemical abundances, and the appearance of the galaxy: the gas is typically warmer, has a larger molecular-gas mass fraction, and has a smoother disc. We also conclude that, at relatively high metallicity, the choice of molecular-hydrogen formation rates on dust is not crucial. Moreover, we confirm that a higher initial metallicity produces a colder gas and a larger fraction of molecular gas, with the low-metallicity simulation best matching the observed molecular Kennicutt-Schmidt relation. Finally, our simulations agree quite well with observations that link star formation rate to metal emission lines.

High-pressure phase equilibrium data for systems with carbon dioxide, {alpha}-humulene and trans-caryophyllene

Energy Technology Data Exchange (ETDEWEB)

Michielin, Eliane M.Z.; Rosso, Sibele R [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil); Franceschi, Elton; Borges, Gustavo R; Corazza, Marcos L; Oliveira, J Vladimir [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim, RS, 99700-000 (Brazil); Ferreira, Sandra R.S. [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil)], E-mail: sandra@enq.ufsc.br

2009-01-15

The aim of this work is to report phase equilibrium data for the binary systems (CO{sub 2} + {alpha}-humulene) and (CO{sub 2} + trans-caryophyllene), and for the ternary system (CO{sub 2} + {alpha}-humulene + trans-caryophyllene). Results from literature show that {alpha}-humulene and trans-caryophyllene are the main compounds responsible for the anti-inflammatory and anti-allergic characteristics attributed to the medicinal plant Cordia verbenacea D.C., hence giving importance to the phase behaviour investigation performed in this work. Phase equilibrium experiments were performed in a high-pressure, variable-volume view cell over the temperature range of T = (303 to 343) K and pressures up to 20 MPa. (Liquid + liquid) and (vapour + liquid + liquid) equilibrium were observed at T = 303 K, while (vapour + liquid) phase transitions were verified to occur from T = (313 to 343) K, for all systems studied. Thermodynamic modelling was performed using the Peng-Robinson equation of state and the classical quadratic mixing rules, with a satisfactory agreement between experimental and calculated values.

Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics-Monte Carlo propagator

Science.gov (United States)

Suh, Donghyuk; Radak, Brian K.; Chipot, Christophe; Roux, Benoît

2018-01-01

Molecular dynamics (MD) trajectories based on classical equations of motion can be used to sample the configurational space of complex molecular systems. However, brute-force MD often converges slowly due to the ruggedness of the underlying potential energy surface. Several schemes have been proposed to address this problem by effectively smoothing the potential energy surface. However, in order to recover the proper Boltzmann equilibrium probability distribution, these approaches must then rely on statistical reweighting techniques or generate the simulations within a Hamiltonian tempering replica-exchange scheme. The present work puts forth a novel hybrid sampling propagator combining Metropolis-Hastings Monte Carlo (MC) with proposed moves generated by non-equilibrium MD (neMD). This hybrid neMD-MC propagator comprises three elementary elements: (i) an atomic system is dynamically propagated for some period of time using standard equilibrium MD on the correct potential energy surface; (ii) the system is then propagated for a brief period of time during what is referred to as a "boosting phase," via a time-dependent Hamiltonian that is evolved toward the perturbed potential energy surface and then back to the correct potential energy surface; (iii) the resulting configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-end momentum reversal prescription is used at the end of the neMD trajectories to guarantee that the hybrid neMD-MC sampling propagator obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The hybrid neMD-MC sampling propagator is designed and implemented to enhance the sampling by relying on the accelerated MD and solute tempering schemes. It is also combined with the adaptive biased force sampling algorithm to examine. Illustrative tests with specific biomolecular systems indicate that the method can yield

State-to-state modeling of non-equilibrium air nozzle flows

Science.gov (United States)

Nagnibeda, E.; Papina, K.; Kunova, O.

2018-05-01

One-dimensional non-equilibrium air flows in nozzles are studied on the basis of the state-to-state description of vibrational-chemical kinetics. Five-component mixture N2/O2/NO/N/O is considered taking into account Zeldovich exchange reactions of NO formation, dissociation, recombination and vibrational energy transitions. The equations for vibrational and chem-ical kinetics in a flow are coupled to the conservation equations of momentum and total energy and solved numerically for different conditions in a nozzle throat. The vibrational distributions of nitrogen and oxygen molecules, number densities of species as well as the gas temperature and flow velocity along a nozzle axis are analysed using the detailed state-to-state flow description and in the frame of the simplified one-temperature thermal equilibrium kinetic model. The comparison of the results showed the influence of non-equilibrium kinetics on macroscopic nozzle flow parameters. In the state-to-state approach, non-Boltzmann vibrational dis-tributions of N2 and O2 molecules with a plateau part at intermediate levels are found. The results are found with the use of the complete and simplified schemes of reactions and the impact of exchange reactions, dissociation and recombination on variation of vibrational level populations, mixture composition, gas velocity and temperature along a nozzle axis is shown.

Emergence of an enslaved phononic bandgap in a non-equilibrium pseudo-crystal

Science.gov (United States)

Bachelard, Nicolas; Ropp, Chad; Dubois, Marc; Zhao, Rongkuo; Wang, Yuan; Zhang, Xiang

2017-08-01

Material systems that reside far from thermodynamic equilibrium have the potential to exhibit dynamic properties and behaviours resembling those of living organisms. Here we realize a non-equilibrium material characterized by a bandgap whose edge is enslaved to the wavelength of an external coherent drive. The structure dynamically self-assembles into an unconventional pseudo-crystal geometry that equally distributes momentum across elements. The emergent bandgap is bestowed with lifelike properties, such as the ability to self-heal to perturbations and adapt to sudden changes in the drive. We derive an exact analytical solution for both the spatial organization and the bandgap features, revealing the mechanism for enslavement. This work presents a framework for conceiving lifelike non-equilibrium materials and emphasizes the potential for the dynamic imprinting of material properties through external degrees of freedom.

Emergence of an enslaved phononic bandgap in a non-equilibrium pseudo-crystal.

Science.gov (United States)

Bachelard, Nicolas; Ropp, Chad; Dubois, Marc; Zhao, Rongkuo; Wang, Yuan; Zhang, Xiang

2017-08-01

Material systems that reside far from thermodynamic equilibrium have the potential to exhibit dynamic properties and behaviours resembling those of living organisms. Here we realize a non-equilibrium material characterized by a bandgap whose edge is enslaved to the wavelength of an external coherent drive. The structure dynamically self-assembles into an unconventional pseudo-crystal geometry that equally distributes momentum across elements. The emergent bandgap is bestowed with lifelike properties, such as the ability to self-heal to perturbations and adapt to sudden changes in the drive. We derive an exact analytical solution for both the spatial organization and the bandgap features, revealing the mechanism for enslavement. This work presents a framework for conceiving lifelike non-equilibrium materials and emphasizes the potential for the dynamic imprinting of material properties through external degrees of freedom.

Fast non-linear extraction of plasma equilibrium parameters using a neural network mapping

International Nuclear Information System (INIS)

Lister, J.B.; Schnurrenberger, H.

1990-07-01

The shaping of non-circular plasmas requires a non-linear mapping between the measured diagnostic signals and selected equilibrium parameters. The particular configuration of Neural Network known as the multi-layer perceptron provides a powerful and general technique for formulating an arbitrary continuous non-linear multi-dimensional mapping. This technique has been successfully applied to the extraction of equilibrium parameters from measurements of single-null diverted plasmas in the DIII-D tokamak; the results are compared with a purely linear mapping. The method is promising, and hardware implementation is straightforward. (author) 15 refs., 7 figs

Development of a Thermo-chemical Non-equilibrium Solver for Hypervelocity Flows

Science.gov (United States)

Balasubramanian, R.; Anandhanarayanan, K.

2015-04-01

In the present study, a three dimensional flowsolver is indigenously developed to numerically simulate hypervelocity thermal and chemical non equilibrium reactive air flow past flight vehicles. The two-temperature, five species, seventeen reactions, thermo-chemical non equilibrium, non-ionizing, air-chemistry model of Park is implemented in a compressible viscous code CERANS and solved in the finite volume framework. The energy relaxation is addressed by a conservation equation for the vibrational energy of the gas mixture resulting in the evaluation of its vibrational temperature. The AUSM-PW+ numerical flux function has been used for modeling the convective fluxes and a central differencing approximation is used for modeling the diffusive fluxes. The flowsolver had been validated for specifically chosen test cases with inherent flow complexities of non-ionizing hypervelocity thermochemical nonequilibrium flows and results obtained are in good agreement with results available in open literature.

Non-equilibrium mass transfer absorption model for the design of boron isotopes chemical exchange column

International Nuclear Information System (INIS)

Bai, Peng; Fan, Kaigong; Guo, Xianghai; Zhang, Haocui

2016-01-01

Highlights: • We propose a non-equilibrium mass transfer absorption model instead of a distillation equilibrium model to calculate boron isotopes separation. • We apply the model to calculate the needed column height to meet prescribed separation requirements. - Abstract: To interpret the phenomenon of chemical exchange in boron isotopes separation accurately, the process is specified as an absorption–reaction–desorption hybrid process instead of a distillation equilibrium model, the non-equilibrium mass transfer absorption model is put forward and a mass transfer enhancement factor E is introduced to find the packing height needed to meet the specified separation requirements with MATLAB.

Equilibrium state of delta-phase with tellurium in the Sb-Bi-Te system

International Nuclear Information System (INIS)

Gajgukova, V.S.; Dudkin, L.D.; Erofeev, R.S.; Musaelyan, V.V.; Nadzhip, A.Eh.; Sokolov, O.B.

1978-01-01

A research has been carried out with a view to establish the equilibrium state of delta-phase of the composition (Sbsub(1-x)Bisub(x)) 2 Te 3 with tellurium, depending on x and temperature. The Hall effect, the thermoelectromotive force, and the electric conductivity of the samples of Sb-Bi-Te alloys have been measured, the samples being annealed at various temperatures (550 to 250 deg C). The measurement results have shown that as the Bi 2 Te 3 content in the solid solutions increases and temperature decreases, the delta-phase-Te boundary monotonously approaches the stoichiometric composition. Using the research carrid out as the basis, the general character of the equilibrium delta-phase with tellurium boundary has been rendered more precise in Sb-Bi-Te system, depending on the temperature and Bi content (up to 25 at.%)

Phase equilibria and stability of the B2 phase in the Ni-Mn-Al and Co-Mn-Al systems

International Nuclear Information System (INIS)

Kainuma, R.; Ise, M.; Ishikawa, K.; Ohnuma, I.; Ishida, K.

1998-01-01

The phase equilibria and ordering reactions in the composition region up to 50 at.% Al have been investigated in the Ni-Mn-Al and Co-Mn-Al systems at temperatures in the interval 850-1200 C mainly by the diffusion couple method. The compositions of the γ (A1: fcc-Ni, -Co, γ-Mn), γ' (L1 2 : Ni 3 Al), β (B2: NiAl, CoAl, NiMn), β-Mn (A13: β-Mn type), δ-Mn (A2: bcc-Mn) and ε (A3: hcp-(Mn, Al)) phases in equilibrium and the critical boundaries of the A2/B2 continuous ordering transition in the bcc phase region have been determined. It is shown that in the Mn-rich portion of the ternary systems both continuous and discontinuous A2 to B2 ordering transitions exist. The A2+B2 two-phase region in the isothermal sections has a lenticular shape and exists over a wide temperature range. The phase equilibria between the γ, γ', β, β-Mn, δ-Mn and ε phases are presented and the stability of the ordered bcc aluminides is discussed. (orig.)

Non-local thermodynamic equilibrium effects on isentropic coefficient in argon and helium thermal plasmas

International Nuclear Information System (INIS)

Sharma, Rohit; Singh, Kuldip

2014-01-01

In the present work, two cases of thermal plasma have been considered; the ground state plasma in which all the atoms and ions are assumed to be in the ground state and the excited state plasma in which atoms and ions are distributed over various possible excited states. The variation of Zγ, frozen isentropic coefficient and the isentropic coefficient with degree of ionization and non-equilibrium parameter θ(= T e /T h ) has been investigated for the ground and excited state helium and argon plasmas at pressures 1 atm, 10 atm, and 100 atm in the temperature range from 6000 K to 60 000 K. For a given value of non-equilibrium parameter, the relationship of Zγ with degree of ionization does not show any dependence on electronically excited states in helium plasma whereas in case of argon plasma this dependence is not appreciable till degree of ionization approaches 2. The minima of frozen isentropic coefficient shifts toward lower temperature with increase of non-equilibrium parameter for both the helium and argon plasmas. The lowering of non-equilibrium parameter decreases the frozen isentropic coefficient more emphatically in helium plasma at high pressures in comparison to argon plasma. The increase of pressure slightly reduces the ionization range over which isentropic coefficient almost remains constant and it does not affect appreciably the dependence of isentropic coefficient on non-equilibrium parameter

Non-equilibrium QCD of high-energy multi-gluon dynamics

International Nuclear Information System (INIS)

Geiger, K.

1996-01-01

A non-equilibrium QCD description of multiparticle dynamics in space-time is of both fundamental and phenomenological interest. Here the authors discusses an attempt to derive from first principles, a real-time formalism to study the dynamical interplay of quantum and statistical-kinetic properties of non-equilibrium multi-parton systems produced in high-energy QCD processes. The ultimate goal (from which one is still far away) is to have a practically applicable description of the space-time evolution of a general initial system of gluons and quarks, characterized by some large energy or momentum scale, that expands, diffuses and dissipates according to the self- and mutual-interactions, and eventually converts dynamically into final state hadrons. For example, the evolution of parton showers in the mechanism of parton-hadron conversion in high-energy hadronic collisions, or, the description of formation, evolution and freezeout of a quark-gluon plasma, in ultra-relativistic heavy-ion collisions

Critical behavior within 20 fs drives the out-of-equilibrium laser-induced magnetic phase transition in nickel.

Science.gov (United States)

Tengdin, Phoebe; You, Wenjing; Chen, Cong; Shi, Xun; Zusin, Dmitriy; Zhang, Yingchao; Gentry, Christian; Blonsky, Adam; Keller, Mark; Oppeneer, Peter M; Kapteyn, Henry C; Tao, Zhensheng; Murnane, Margaret M

2018-03-01

It has long been known that ferromagnets undergo a phase transition from ferromagnetic to paramagnetic at the Curie temperature, associated with critical phenomena such as a divergence in the heat capacity. A ferromagnet can also be transiently demagnetized by heating it with an ultrafast laser pulse. However, to date, the connection between out-of-equilibrium and equilibrium phase transitions, or how fast the out-of-equilibrium phase transitions can proceed, was not known. By combining time- and angle-resolved photoemission with time-resolved transverse magneto-optical Kerr spectroscopies, we show that the same critical behavior also governs the ultrafast magnetic phase transition in nickel. This is evidenced by several observations. First, we observe a divergence of the transient heat capacity of the electron spin system preceding material demagnetization. Second, when the electron temperature is transiently driven above the Curie temperature, we observe an extremely rapid change in the material response: The spin system absorbs sufficient energy within the first 20 fs to subsequently proceed through the phase transition, whereas demagnetization and the collapse of the exchange splitting occur on much longer, fluence-independent time scales of ~176 fs. Third, we find that the transient electron temperature alone dictates the magnetic response. Our results are important because they connect the out-of-equilibrium material behavior to the strongly coupled equilibrium behavior and uncover a new time scale in the process of ultrafast demagnetization.

User's manual of BISHOP. A Bi-Phase, Sodium-Hydrogen-Oxygen system, chemical equilibrium calculation program

International Nuclear Information System (INIS)

Okano, Yasushi; Yamaguchi, Akira

2001-07-01

In an event of sodium leakage in liquid metal fast breeder reactors, liquid sodium flows out of piping, and droplet combustion might occur under a certain environmental condition. The combustion heat and reaction products should be evaluated in the sodium fire analysis codes for investigating the influence of the sodium leak age and fire incident. In order to analyze the reaction heat and products, the multi-phase chemical equilibrium calculation program for a sodium, oxygen and hydrogen system has been developed. The developed numerical program is named BISHOP, which denotes 'Bi-Phase, Sodium-Hydrogen-Oxygen, Chemical Equilibrium Calculation Program'. The Gibbs free energy minimization method is used because of the following advantages. Chemical species are easily added and changed. A variety of thermodynamic states, such as isothermal and isentropic changes, can be dealt with in addition to constant temperature and pressure processes. In applying the free energy minimization method to solve the multi-phase sodium reaction system, three new numerical calculation techniques are developed. One is theoretical simplification of phase description in equation system, the other is to extend the Gibbs free energy minimization method to a multi-phase system, and the last is to establish the efficient search for the minimum value. The reaction heat and products at the equilibrium state can be evaluated from the initial conditions, such as temperature, pressure and reactants, using BISHOP. This report describes the thermochemical basis of chemical equilibrium calculations, the system of equations, simplification models, and the procedure to prepare input data and usage of BISHOP. (author)

Non-equilibrium blunt body flows in ionized gases

International Nuclear Information System (INIS)

Nishida, Michio

1981-01-01

The behaviors of electrons and electronically excited atoms in non-equilibrium and partially ionized blunt-body-flows are described. Formulation has been made separately in a shock layer and in a free stream, and then the free stream solution has been connected with the shock layer solution by matching the two solutions at the shock layer edge. The method of this matching is described here. The partially ionized gas is considered to be composed of neutral atoms, ions and electrons. Furthermore, the neutral atoms are divided into atoms in excited levels. Therefore, it is considered that electron energy released due to excitation, and that gained due to de-excitation, contribute to electron energy. Thus, the electron energy equation including these contributions is solved, coupled with the continuity equations of the excited atoms and the electrons. An electron temperature distribution from a free stream to a blunt body wall has been investigated for a case when the electrons are in thermal non-equilibrium with heavy particles in the free stream. In addition, the distributions of the excited atom density are discussed in the present analysis. (author)

Non-equilibrium grain boundary segregation of boron in austenitic stainless steel - IV. Precipitation behaviour and distribution of elements at grain boundaries

International Nuclear Information System (INIS)

Karlsson, L.; Norden, H.

1988-01-01

The distribution of elements and the precipitation behaviour at grain boundaries have been studied in boron containing AISI 316L and ''Mo-free AISI 316L'' type austenitic stainless steels. A combination of microanalytical techniques was used to study the boundary regions after cooling at 0.29-530 0 C/s from 800, 1075 or 1250 0 C. Tetragonal M/sub 2/B, M/sub 5/B/sub 3/ and M/sub 3/B/sub 2/, all rich in Fe, Cr and Mo, precipitated in the ''high B'' (40 ppm) AISI 316L steel whereas orthorhombic M/sub 2/B, rich in Cr and Fe was found in the ''Mo-free steel'' with 23 ppm B. In the ''high B steel'' a thin (<2nm), continuous layer, containing B, Cr, Mo and Fe and having a stoichiometry of typically M/sub 9/B, formed at boundaries after cooling at intermediate cooling rates. For both types of steels a boundary zone was found, after all heat treatments, with a composition differing significantly from the bulk composition. The differences were most marked after cooling at intermediate cooling rates. In both types of steel boundary depletion of Cr and enrichment of B and C occurred. It was found that non-equilibrium grain boundary segregation of boron can affect the precipitation behaviour by making the boundary composition enter a new phase field ''Non-equilibrium phases'' might also form. The synergistic effect of B and Mo on the boundary composition and precipitation behaviour, and the observed indications of C non-equilibrium segregation are discussed

Calculation of the surface energy of hcp-metals with the empirical electron theory

International Nuclear Information System (INIS)

Fu Baoqin; Liu Wei; Li Zhilin

2009-01-01

A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

Physical mechanism for biopolymers to aggregate and maintain in non-equilibrium states.

Science.gov (United States)

Ma, Wen-Jong; Hu, Chin-Kun

2017-06-08

Many human or animal diseases are related to aggregation of proteins. A viable biological organism should maintain in non-equilibrium states. How protein aggregate and why biological organisms can maintain in non-equilibrium states are not well understood. As a first step to understand such complex systems problems, we consider simple model systems containing polymer chains and solvent particles. The strength of the spring to connect two neighboring monomers in a polymer chain is controlled by a parameter s with s → ∞ for rigid-bond. The strengths of bending and torsion angle dependent interactions are controlled by a parameter s A with s A  → -∞ corresponding to no bending and torsion angle dependent interactions. We find that for very small s A , polymer chains tend to aggregate spontaneously and the trend is independent of the strength of spring. For strong springs, the speed distribution of monomers in the parallel (along the direction of the spring to connect two neighboring monomers) and perpendicular directions have different effective temperatures and such systems are in non-equilibrium states.

Microstructure and mechanical properties of bulk highly faulted fcc/hcp nanostructured cobalt microstructures

Energy Technology Data Exchange (ETDEWEB)

Barry, Aliou Hamady [Université Paris 13, Sorbonne Paris Cité, LSPM CNRS UPR 3407, 93430 Villetaneuse (France); Laboratoire Chimie des Matériaux, Département de Chimie, Faculté des Sciences et Technique, Université de Nouakchott (Mauritania, Islamic Republic of); Dirras, Guy, E-mail: dirras@unv-paris13.fr [Université Paris 13, Sorbonne Paris Cité, LSPM CNRS UPR 3407, 93430 Villetaneuse (France); Schoenstein, Frederic; Tétard, Florent; Jouini, Noureddine [Université Paris 13, Sorbonne Paris Cité, LSPM CNRS UPR 3407, 93430 Villetaneuse (France)

2014-05-01

Nanostructured cobalt powders with an average particle size of 50 nm were synthesized using a polyol method and subsequently consolidated by spark plasma sintering (SPS). SPS experiments performed at 650 °C with sintering times ranging from 5 to 45 min under a pressure of 100 MPa, yielded to dense bulk nanostructured cobalt (relative density greater than 97%). X-ray diffraction patterns of the as-prepared powders showed only a face centered cubic (fcc) crystalline phase, whereas the consolidated samples exhibited a mixture of both fcc and hexagonal close packed (hcp) phases. Transmission electron microscopy observations revealed a lamellar substructure with a high density of nanotwins and stacking faults in every grain of the sintered samples. Room temperature compression tests, carried out at a strain rate of 10{sup −3} s{sup −1}, yielded to highest strain to fracture values of up to 5% for sample of holding time of 15 min, which exhibited a yield strength of 1440 MPa, an ultimate strength as high as 1740 MPa and a Young's modulus of 205 GPa. The modulus of elasticity obtained from the nanoindentation tests, ranges from 181 to 218 GPa. The lowest modulus value of 181 GPa was obtained for the sample with the highest sintering time (45 min), which could be related to mass density loss as a consequence of trapped gases releasing. - Highlights: • Co nanopowder (50 nm) was prepared by reduction in polyol medium. • SPS was used to process bulk nanostructured Co specimens. • Microstructures were made of intricate fcc/hcp, along with nanotwins and SFs. • High strengths and moderate compressive ductility were obtained. • Deformation mechanisms related to complex interplay of different length scales.

NON-EQUILIBRIUM IONIZATION MODELING OF THE CURRENT SHEET IN A SIMULATED SOLAR ERUPTION

International Nuclear Information System (INIS)

Shen Chengcai; Reeves, Katharine K.; Raymond, John C.; Murphy, Nicholas A.; Ko, Yuan-Kuen; Lin Jun; Mikić, Zoran; Linker, Jon A.

2013-01-01

The current sheet that extends from the top of flare loops and connects to an associated flux rope is a common structure in models of coronal mass ejections (CMEs). To understand the observational properties of CME current sheets, we generated predictions from a flare/CME model to be compared with observations. We use a simulation of a large-scale CME current sheet previously reported by Reeves et al. This simulation includes ohmic and coronal heating, thermal conduction, and radiative cooling in the energy equation. Using the results of this simulation, we perform time-dependent ionization calculations of the flow in a CME current sheet and construct two-dimensional spatial distributions of ionic charge states for multiple chemical elements. We use the filter responses from the Atmospheric Imaging Assembly (AIA) on the Solar Dynamics Observatory and the predicted intensities of emission lines to compute the count rates for each of the AIA bands. The results show differences in the emission line intensities between equilibrium and non-equilibrium ionization. The current sheet plasma is underionized at low heights and overionized at large heights. At low heights in the current sheet, the intensities of the AIA 94 Å and 131 Å channels are lower for non-equilibrium ionization than for equilibrium ionization. At large heights, these intensities are higher for non-equilibrium ionization than for equilibrium ionization inside the current sheet. The assumption of ionization equilibrium would lead to a significant underestimate of the temperature low in the current sheet and overestimate at larger heights. We also calculate the intensities of ultraviolet lines and predict emission features to be compared with events from the Ultraviolet Coronagraph Spectrometer on the Solar and Heliospheric Observatory, including a low-intensity region around the current sheet corresponding to this model

Phase rule calculations and the thermodynamics of reactive systems under chemical equilibrium

Directory of Open Access Journals (Sweden)

PLATT G. M.

1999-01-01

Full Text Available In this paper, we examine the resolution of some phase rule problems within the context of multiple chemical equilibrium reactions, using cubic equations of state and an activity coefficient model. Bubble and dew reactive surfaces, reactive azeotropic loci and reactive critical loci are generated and presented in graphical form. Also isobaric bubble and dew reactive enthalpy loci, which may be useful in the modeling of reactive distillation operations, are depicted. All the formalism here employed is developed within the coordinate transformation of Ung and Doherty, which is appropriate for equilibrium reactive or multireactive systems. The major contribution of this work is the determination of critical loci for reactive or multireactive equilibrium systems. Since it is known that for some class of chemical reactions the kinetics and product distribution exhibit high sensitivity to pressure near criticality, the present study may be useful as a predicting tool in these cases if the chemical equilibrium condition is not too far from the real phenomenon.

Two-Phase Equilibrium Properties in Charged Topological Dilaton AdS Black Holes

Directory of Open Access Journals (Sweden)

Hui-Hua Zhao

2016-01-01

Full Text Available We discuss phase transition of the charged topological dilaton AdS black holes by Maxwell equal area law. The two phases involved in the phase transition could coexist and we depict the coexistence region in P-v diagrams. The two-phase equilibrium curves in P-T diagrams are plotted, the Clapeyron equation for the black hole is derived, and the latent heat of isothermal phase transition is investigated. We also analyze the parameters of the black hole that could have an effect on the two-phase coexistence. The results show that the black holes may go through a small-large phase transition similar to that of a usual nongravity thermodynamic system.

Phase equilibrium modeling of gas hydrate systems for CO2 capture

DEFF Research Database (Denmark)

Herslund, Peter Jørgensen; Thomsen, Kaj; Abildskov, Jens

2012-01-01

to form from vapor phases with initial mole fractions of CO2 at or above 0.15.The two models are validated against mixed hydrate equilibrium data found in literature. Both dissociation pressures and hydrate compositions are considered in the validation process.With the fitted parameters, Model I predicts...

Constraining Phosphorus Chemistry in Carbon- and Oxygen-Rich Circumstellar Envelopes: Observations of PN, HCP, and CP

Science.gov (United States)

Milam, S. N.; Halfen, D. T.; Tenenbaum, E. D.; Apponi, A. J.; Woolf, N. J.; Ziurys, L. M.

2008-09-01

Millimeter-wave observations of PN, CP, and HCP have been carried out toward circumstellar envelopes of evolved stars using the Arizona Radio Observatory (ARO). HCP and PN have been identified in the carbon-rich source CRL 2688 via observations at 1 mm using the Submillimeter Telescope (SMT) and 2-3 mm with the Kitt Peak 12 m. An identical set of measurements were carried out toward IRC +10216, as well as observations of CP at 1 mm. PN was also observed toward VY Canis Majoris (VY CMa), an oxygen-rich supergiant star. The PN and HCP line profiles in CRL 2688 and IRC +10216 are roughly flat topped, indicating unresolved, optically thin emission; CP, in contrast, has a distinct "U" shape in IRC +10216. Modeling of the line profiles suggests abundances, relative to H2, of f(PN) ~ (3-5) × 10-9 and f(HCP) ~ 2 × 10-7 in CRL 2688, about an order of magnitude higher than in IRC +10216. In VY CMa, f(PN) is ~4 × 10-8. The data in CRL 2688 and IRC +10216 are consistent with LTE formation of HCP and PN in the inner envelope, as predicted by theoretical calculations, with CP a photodissociation product at larger radii. The observed abundance of PN in VY CMa is a factor of 100 higher than LTE predictions. In IRC +10216, the chemistry of HCP/CP mimics that of HCN/CN and suggests an N2 abundance of f ~ 1 × 10-7. The chemistry of phosphorus appears active in both carbon- and oxygen-rich envelopes of evolved stars.

Fast non-linear extraction of plasma equilibrium parameters using a neural network mapping

International Nuclear Information System (INIS)

Lister, J.B.; Schnurrenberger, H.

1991-01-01

The shaping of non-circular plasmas requires a non-linear mapping between the measured diagnostic signals and selected equilibrium parameters. The particular configuration of neural network known as the multilayer perceptron provides a powerful and general technique for formulating an arbitrary continuous non-linear multi-dimensional mapping. This technique has been successfully applied to the extraction of equilibrium parameters from measurements of single-null diverted plasmas in the DIII-D tokamak; the results are compared with a purely linear mapping. The method is promising, and hardware implementation is straightforward. (author). 17 refs, 8 figs, 2 tab

Non-equilibrium Green's functions method: Non-trivial and disordered leads

Science.gov (United States)

He, Yu; Wang, Yu; Klimeck, Gerhard; Kubis, Tillmann

2014-11-01

The non-equilibrium Green's function algorithm requires contact self-energies to model charge injection and extraction. All existing approaches assume infinitely periodic leads attached to a possibly quite complex device. This contradicts today's realistic devices in which contacts are spatially inhomogeneous, chemically disordered, and impacting the overall device characteristics. This work extends the complex absorbing potentials method for arbitrary, ideal, or non-ideal leads in atomistic tight binding representation. The algorithm is demonstrated on a Si nanowire with periodic leads, a graphene nanoribbon with trumpet shape leads, and devices with leads of randomly alloyed Si0.5Ge0.5. It is found that alloy randomness in the leads can reduce the predicted ON-state current of Si0.5Ge0.5 transistors by 45% compared to conventional lead methods.

Non-equilibrium microwave plasma for efficient high temperature chemistry

NARCIS (Netherlands)

van den Bekerom, D.C.M.; den Harder, N.; Minea, T.; Palomares Linares, J.M.; Bongers, W.; van de Sanden, M.C.M.; van Rooij, G.J.

2017-01-01

This article describes a flowing microwave reactor that is used to drive efficient non-equilibrium chemistry for the application of conversion/activation of stable molecules such as CO2, N2 and CH4. The goal of the procedure described here is to measure the in situ gas temperature and gas

Path-space variational inference for non-equilibrium coarse-grained systems

International Nuclear Information System (INIS)

Harmandaris, Vagelis; Kalligiannaki, Evangelia; Katsoulakis, Markos; Plecháč, Petr

2016-01-01

In this paper we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular simulations. The latter are ubiquitous in physicochemical and biological applications, where they are typically associated with coupling mechanisms, multi-physics and/or boundary conditions. In general the non-equilibrium steady states are not known explicitly as they do not necessarily have a Gibbs structure. The presented approach can compare microscopic behavior of molecular systems to parametric and non-parametric coarse-grained models using the relative entropy between distributions on the path space and setting up a corresponding path-space variational inference problem. The methods can become entirely data-driven when the microscopic dynamics are replaced with corresponding correlated data in the form of time series. Furthermore, we present connections and generalizations of force matching methods in coarse-graining with path-space information methods. We demonstrate the enhanced transferability of information-based parameterizations to different observables, at a specific thermodynamic point, due to information inequalities. We discuss methodological connections between information-based coarse-graining of molecular systems and variational inference methods primarily developed in the machine learning community. However, we note that the work presented here addresses variational inference for correlated time series due to the focus on dynamics. The applicability of the proposed methods is demonstrated on high-dimensional stochastic processes given by overdamped and driven Langevin dynamics of interacting particles.

Path-space variational inference for non-equilibrium coarse-grained systems

Energy Technology Data Exchange (ETDEWEB)

Harmandaris, Vagelis, E-mail: harman@uoc.gr [Department of Mathematics and Applied Mathematics, University of Crete (Greece); Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), IACM/FORTH, GR-71110 Heraklion (Greece); Kalligiannaki, Evangelia, E-mail: ekalligian@tem.uoc.gr [Department of Mathematics and Applied Mathematics, University of Crete (Greece); Katsoulakis, Markos, E-mail: markos@math.umass.edu [Department of Mathematics and Statistics, University of Massachusetts at Amherst (United States); Plecháč, Petr, E-mail: plechac@math.udel.edu [Department of Mathematical Sciences, University of Delaware, Newark, Delaware (United States)

2016-06-01

In this paper we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular simulations. The latter are ubiquitous in physicochemical and biological applications, where they are typically associated with coupling mechanisms, multi-physics and/or boundary conditions. In general the non-equilibrium steady states are not known explicitly as they do not necessarily have a Gibbs structure. The presented approach can compare microscopic behavior of molecular systems to parametric and non-parametric coarse-grained models using the relative entropy between distributions on the path space and setting up a corresponding path-space variational inference problem. The methods can become entirely data-driven when the microscopic dynamics are replaced with corresponding correlated data in the form of time series. Furthermore, we present connections and generalizations of force matching methods in coarse-graining with path-space information methods. We demonstrate the enhanced transferability of information-based parameterizations to different observables, at a specific thermodynamic point, due to information inequalities. We discuss methodological connections between information-based coarse-graining of molecular systems and variational inference methods primarily developed in the machine learning community. However, we note that the work presented here addresses variational inference for correlated time series due to the focus on dynamics. The applicability of the proposed methods is demonstrated on high-dimensional stochastic processes given by overdamped and driven Langevin dynamics of interacting particles.

Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire

International Nuclear Information System (INIS)

Sutrakar, Vijay Kumar; Roy Mahapatra, D.

2011-01-01

A novel size dependent FCC (face-centered-cubic) → HCP (hexagonally-closed-pack) phase transformation and stability of an initial FCC zirconium nanowire are studied. FCC zirconium nanowires with cross-sectional dimensions 20 Å, in which surface stresses are not enough to drive the phase transformation, show meta-stability. In such a case, an external kinetic energy in the form of thermal heating is required to overcome the energy barrier and achieve FCC → HCP phase transformation. The FCC-HCP transition pathway is also studied using Nudged Elastic Band (NEB) method, to further confirm the size dependent stability/metastability of Zr nanowires. We also show size dependent critical temperature, which is required for complete phase transformation of a metastable-FCC nanowire.

Leaching from MSWI bottom ash: Evaluation of non-equilibrium in column percolation experiments

DEFF Research Database (Denmark)

Hyks, Jiri; Astrup, Thomas; Christensen, Thomas Højlund

2009-01-01

-equilibrium-induced changes in the solubility control. Despite both physical and chemical non-equilibrium, the Columns were found to provide adequate information for readily soluble compounds (i.e., Na, Cl-, and K) and solubility-controlled elements (i.e., Ca, SO42-, Ba, Si, Al, Zn, and Pb). The leaching Of Cu and Ni...... was shown to depend strongly on DOC leaching, which was likely affected by physical non-equilibrium during flow interruptions. Consequently, the leaching of Cu and Ni in the undisturbed Columns Was shown to be by about one order of magnitude lower compared with the interrupted column. The results indicate...... in turn appeared to be controlled by diffusion from the stagnant zone: no Mo controlling minerals were predicted by the geochemical modeling....

Study of phase equilibrium of Pu2O3-PuO2 system by the first-principles calculation and CALPHAD approach

International Nuclear Information System (INIS)

Minamoto, Satoshi; Kato, Masato; Konashi, Kenji

2010-01-01

A combination of a first-principles calculation, lattice dynamics and CALPHAD (CALculation of PHAse Diagrams) modeling is proven as a powerful tool so as to evaluate the Gibbs free energy and a phase equilibrium between compounds including large amount of vacancies. In this work, non-stoichiometric PuO 2-x (dioxide) and Pu 2 O 3 (sesquioxide) has been studied. An electron cohesive energy was evaluated from a first-principles calculations to estimate total energy of the compounds and a vacancy formation energy, and the theory of statistical mechanics was applied to evaluate enthalpy/entropy change due to oxygen vacancies for the non-stoichiometry of the PuO 2 (i.e. PuO 2-x ). Then a vacancy-vacancy interaction energy was determined by fitting to the experimental data of a quantity of non-stoichiometry of the PuO 2 compounds as a function of oxygen potentials at large deviation from stoichiometry. The resulting Gibbs free energy yields phase boundary between the phases with good agreement with to the experimental data.

Equilibrium and pre-equilibrium emissions in proton-induced ...

Indian Academy of Sciences (India)

necessary for the domain of fission-reactor technology for the calculation of nuclear transmutation ... tions occur in three stages: INC, pre-equilibrium and equilibrium (or compound. 344. Pramana ... In the evaporation phase of the reaction, the.

A tightly coupled non-equilibrium model for inductively coupled radio-frequency plasmas

International Nuclear Information System (INIS)

Munafò, A.; Alfuhaid, S. A.; Panesi, M.; Cambier, J.-L.

2015-01-01

The objective of the present work is the development of a tightly coupled magneto-hydrodynamic model for inductively coupled radio-frequency plasmas. Non Local Thermodynamic Equilibrium (NLTE) effects are described based on a hybrid State-to-State approach. A multi-temperature formulation is used to account for thermal non-equilibrium between translation of heavy-particles and vibration of molecules. Excited electronic states of atoms are instead treated as separate pseudo-species, allowing for non-Boltzmann distributions of their populations. Free-electrons are assumed Maxwellian at their own temperature. The governing equations for the electro-magnetic field and the gas properties (e.g., chemical composition and temperatures) are written as a coupled system of time-dependent conservation laws. Steady-state solutions are obtained by means of an implicit Finite Volume method. The results obtained in both LTE and NLTE conditions over a broad spectrum of operating conditions demonstrate the robustness of the proposed coupled numerical method. The analysis of chemical composition and temperature distributions along the torch radius shows that: (i) the use of the LTE assumption may lead to an inaccurate prediction of the thermo-chemical state of the gas, and (ii) non-equilibrium phenomena play a significant role close the walls, due to the combined effects of Ohmic heating and macroscopic gradients

Information theory explanation of the fluctuation theorem, maximum entropy production and self-organized criticality in non-equilibrium stationary states

CERN Document Server

Dewar, R

2003-01-01

Jaynes' information theory formalism of statistical mechanics is applied to the stationary states of open, non-equilibrium systems. First, it is shown that the probability distribution p subGAMMA of the underlying microscopic phase space trajectories GAMMA over a time interval of length tau satisfies p subGAMMA propor to exp(tau sigma subGAMMA/2k sub B) where sigma subGAMMA is the time-averaged rate of entropy production of GAMMA. Three consequences of this result are then derived: (1) the fluctuation theorem, which describes the exponentially declining probability of deviations from the second law of thermodynamics as tau -> infinity; (2) the selection principle of maximum entropy production for non-equilibrium stationary states, empirical support for which has been found in studies of phenomena as diverse as the Earth's climate and crystal growth morphology; and (3) the emergence of self-organized criticality for flux-driven systems in the slowly-driven limit. The explanation of these results on general inf...

The stationary non-equilibrium plasma of cosmic-ray electrons and positrons

Science.gov (United States)

Tomaschitz, Roman

2016-06-01

The statistical properties of the two-component plasma of cosmic-ray electrons and positrons measured by the AMS-02 experiment on the International Space Station and the HESS array of imaging atmospheric Cherenkov telescopes are analyzed. Stationary non-equilibrium distributions defining the relativistic electron-positron plasma are derived semi-empirically by performing spectral fits to the flux data and reconstructing the spectral number densities of the electronic and positronic components in phase space. These distributions are relativistic power-law densities with exponential cutoff, admitting an extensive entropy variable and converging to the Maxwell-Boltzmann or Fermi-Dirac distributions in the non-relativistic limit. Cosmic-ray electrons and positrons constitute a classical (low-density high-temperature) plasma due to the low fugacity in the quantized partition function. The positron fraction is assembled from the flux densities inferred from least-squares fits to the electron and positron spectra and is subjected to test by comparing with the AMS-02 flux ratio measured in the GeV interval. The calculated positron fraction extends to TeV energies, predicting a broad spectral peak at about 1 TeV followed by exponential decay.

Non-Equilibrium Relations for Bounded Rational Decision-Making in Changing Environments

Directory of Open Access Journals (Sweden)

Jordi Grau-Moya

2017-12-01

Full Text Available Living organisms from single cells to humans need to adapt continuously to respond to changes in their environment. The process of behavioural adaptation can be thought of as improving decision-making performance according to some utility function. Here, we consider an abstract model of organisms as decision-makers with limited information-processing resources that trade off between maximization of utility and computational costs measured by a relative entropy, in a similar fashion to thermodynamic systems undergoing isothermal transformations. Such systems minimize the free energy to reach equilibrium states that balance internal energy and entropic cost. When there is a fast change in the environment, these systems evolve in a non-equilibrium fashion because they are unable to follow the path of equilibrium distributions. Here, we apply concepts from non-equilibrium thermodynamics to characterize decision-makers that adapt to changing environments under the assumption that the temporal evolution of the utility function is externally driven and does not depend on the decision-maker’s action. This allows one to quantify performance loss due to imperfect adaptation in a general manner and, additionally, to find relations for decision-making similar to Crooks’ fluctuation theorem and Jarzynski’s equality. We provide simulations of several exemplary decision and inference problems in the discrete and continuous domains to illustrate the new relations.

Interfaces at equilibrium: A guide to fundamentals.

Science.gov (United States)

Marmur, Abraham

2017-06-01

The fundamentals of the thermodynamics of interfaces are reviewed and concisely presented. The discussion starts with a short review of the elements of bulk thermodynamics that are also relevant to interfaces. It continues with the interfacial thermodynamics of two-phase systems, including the definition of interfacial tension and adsorption. Finally, the interfacial thermodynamics of three-phase (wetting) systems is discussed, including the topic of non-wettable surfaces. A clear distinction is made between equilibrium conditions, in terms of minimizing energies (internal, Gibbs or Helmholtz), and equilibrium indicators, in terms of measurable, intrinsic properties (temperature, chemical potential, pressure). It is emphasized that the equilibrium indicators are the same whatever energy is minimized, if the boundary conditions are properly chosen. Also, to avoid a common confusion, a distinction is made between systems of constant volume and systems with drops of constant volume. Copyright © 2016 Elsevier B.V. All rights reserved.

Heat and fluid flow during rapid solidification of non-equilibrium materials

International Nuclear Information System (INIS)

Negli, S.C.; Eddingfield, D.L.; Brower, W.E. Jr.

1990-01-01

Rapid solidification technology (RST) is an advanced solidification process which is being utilized to produce non-equilibrium structures with properties not previously available with conventionally cast materials. An iron based alloy rapidly quenched to form a metallic glass is being installed on a large scale in electric power transformers where it cuts heat losses dramatically. The formation of a non-equilibrium structure usually requires a cooling rate of at least a million degrees per second. Achieving this high a cooling rate depends not only on the heat transfer conditions during the quenching process, but also on the fluid flow conditions in the molten metal before and during solidification. This paper presents a model of both heat and fluid flow during RST by the hammer and anvil method. The symmetry of two sided cooling permits analysis which is still applicable to the one sided cooling that occurs during melt spinning, the prevalent method of RST. The heat flow is modeled as one dimensional, normal to the quench surface. Previous models have shown the heat flow in the plane of the quench surface not to be significant. The fluid flow portion of the model utilizes the squeeze film solution for flow between two parallel flat plates. The model predicts the effects of superheat of the melt and of the quench hammer speed upon cooling rate during the formation of nonequilibrium phases. An unexpected result is that increased superheat results in much higher cooling rates, due to fluid flow before a potential transformation would take place; this enhanced liquid metal flow results in a thinner section casting which in turn has a dominant effect on the cooling rate. The model also predicts an expanded regime of Newtonian (interface controlled) cooling by about a factor of ten as compared to previous model of RST

A non-equilibrium model for soil heating and moisture transport during extreme surface heating: The soil (heat-moisture-vapor) HMV-Model Version

Science.gov (United States)

William Massman

2015-01-01

Increased use of prescribed fire by land managers and the increasing likelihood of wildfires due to climate change require an improved modeling capability of extreme heating of soils during fires. This issue is addressed here by developing and testing the soil (heat-moisture-vapor) HMVmodel, a 1-D (one-dimensional) non-equilibrium (liquid- vapor phase change)...

Extended irreversible thermodynamics and non-equilibrium temperature

Directory of Open Access Journals (Sweden)

Casas-Vazquez, Jose'

2008-02-01

Full Text Available We briefly review the concept of non-equilibrium temperature from the perspectives of extended irreversible thermodynamics, fluctuation theory, and statistical mechanics. The relations between different proposals are explicitly examined in two especially simple systems: an ideal gas in steady shear flow and a forced harmonic oscillator in a thermal bath. We examine with special detail temperatures related to the average molecular kinetic energy along different spatial directions, to the average configurational energy, to the derivative of the entropy with respect to internal energy, to fluctuation-dissipation relation and discuss their measurement.

Non-equilibrium turbulence scalings in turbulent planar jets

Science.gov (United States)

Cafiero, Gioacchino; Vassilicos, John Christos; Turbulence, Mixing; Flow Control Group Team

2017-11-01

A revised version of the Townsend George theory, as proposed by Dairay et al. 2015, is applied to the study of turbulent planar jets (Cafiero and Vassilicos 2017). Requiring the self-similarity of only few quantities along with the non-equilibrium dissipation scaling law (Vassilicos 2015), it implies new mean flow and jet width scalings. In particular, the ratio of characteristic cross-stream to centreline streamwise velocities decays as the -1/3 power of streamwise distance in the region where the non-equilibrium dissipation scaling holds. In the definition of Cɛ both in Dairay et al. 2015 and in Cafiero and Vassilicos 2017 the local Reynolds number is based on the local flow width rather than on the integral lengthscale. We verify that the ratio of the integral lengthscale to the flow width is constant, thus enabling the use of the integral flow width in place of the integral lengthscale for defining Cɛ. The importance of this result is twofold: firstly it further strengthens the scalings obtained in the works of Dairay et al. 2015 and Cafiero and Vassilicos 2017; secondly the flow width is immediately accessible by any mean flow measurement, whereas the estimation of the integral lengthscale often requires an additional hypothesis. ERC Advanced Grant 320560.

Self-organized crystallization mechanism of non-equilibrium 2:1 type phyllosilicate systems

Institute of Scientific and Technical Information of China (English)

无

2002-01-01

The crystallization mechanism of 2:1 type regular interstratified minerals is investigated in views of non-equilibrium thermodynamics. The structural chemistry of relative layers and their interstratified combinations is analyzed and six kinds of non-equilibrium chemical systems have been induced. The universal laws of chemical reactions which happened in the interface region of these non-equilibrium systems have been summarized. From these laws, two reaction systems crystallizing out Tosudite and Rectorite respectively have been recovered. The kinetic model of chemical reactions has been developed by means of the mass conservation law. The oscillatory solution showing regular interstratified features has also been obtained numerically. These results indicate that the difference in original chemical composition among systems can affect the chemical connotation of reactants, intermediate products and resultants, and the flow chart of chemical reaction, but cannot change their crystallization behavior of network-forming cations, bigger and smaller network-modifying cations during crystallization. Hence, their kinetic model reflecting the universal crystallization law of these cations is just the same. These systems will crystallize out regular interstratified minerals at suitable parameters, which always exist as domain with nanometer-sized in thickness and can be called the self-organized ordering structure.

Validation of vibration-dissociation coupling models in hypersonic non-equilibrium separated flows

Science.gov (United States)

Shoev, G.; Oblapenko, G.; Kunova, O.; Mekhonoshina, M.; Kustova, E.

2018-03-01

The validation of recently developed models of vibration-dissociation coupling is discussed in application to numerical solutions of the Navier-Stokes equations in a two-temperature approximation for a binary N2/N flow. Vibrational-translational relaxation rates are computed using the Landau-Teller formula generalized for strongly non-equilibrium flows obtained in the framework of the Chapman-Enskog method. Dissociation rates are calculated using the modified Treanor-Marrone model taking into account the dependence of the model parameter on the vibrational state. The solutions are compared to those obtained using traditional Landau-Teller and Treanor-Marrone models, and it is shown that for high-enthalpy flows, the traditional and recently developed models can give significantly different results. The computed heat flux and pressure on the surface of a double cone are in a good agreement with experimental data available in the literature on low-enthalpy flow with strong thermal non-equilibrium. The computed heat flux on a double wedge qualitatively agrees with available data for high-enthalpy non-equilibrium flows. Different contributions to the heat flux calculated using rigorous kinetic theory methods are evaluated. Quantitative discrepancy of numerical and experimental data is discussed.

Gas-phase water-mediated equilibrium between methylglyoxal and its geminal diol

Science.gov (United States)

Axson, Jessica L.; Takahashi, Kaito; De Haan, David O.; Vaida, Veronica

2010-01-01

In aqueous solution, aldehydes, and to a lesser extent ketones, hydrate to form geminal diols. We investigate the hydration of methylglyoxal (MG) in the gas phase, a process not previously considered to occur in water-restricted environments. In this study, we spectroscopically identified methylglyoxal diol (MGD) and obtained the gas-phase partial pressures of MG and MGD. These results, in conjunction with the relative humidity, were used to obtain the equilibrium constant, KP, for the water-mediated hydration of MG in the gas phase. The Gibbs free energy for this process, ΔG°, obtained as a result, suggests a larger than expected gas-phase diol concentration. This may have significant implications for understanding the role of organics in atmospheric chemistry. PMID:20142510

Multiple pathways in pressure-induced phase transition of coesite

Science.gov (United States)

Liu, Wei; Wu, Xuebang; Liu, Changsong; Miranda, Caetano R.; Scandolo, Sandro

2017-01-01

High-pressure single-crystal X-ray diffraction method with precise control of hydrostatic conditions, typically with helium or neon as the pressure-transmitting medium, has significantly changed our view on what happens with low-density silica phases under pressure. Coesite is a prototype material for pressure-induced amorphization. However, it was found to transform into a high-pressure octahedral (HPO) phase, or coesite-II and coesite-III. Given that the pressure is believed to be hydrostatic in two recent experiments, the different transformation pathways are striking. Based on molecular dynamic simulations with an ab initio parameterized potential, we reproduced all of the above experiments in three transformation pathways, including the one leading to an HPO phase. This octahedral phase has an oxygen hcp sublattice featuring 2 × 2 zigzag octahedral edge-sharing chains, however with some broken points (i.e., point defects). It transforms into α-PbO2 phase when it is relaxed under further compression. We show that the HPO phase forms through a continuous rearrangement of the oxygen sublattice toward hcp arrangement. The high-pressure amorphous phases can be described by an fcc and hcp sublattice mixture. PMID:29162690

The nuclear liquid-vapor phase transition: Equilibrium between phases or free decay in vacuum?

International Nuclear Information System (INIS)

Phair, L.; Moretto, L.G.; Elliott, J.B.; Wozniak, G.J.

2002-01-01

Recent analyses of multifragmentation in terms of Fisher's model and the related construction of a phase diagram brings forth the problem of the true existence of the vapor phase and the meaning of its associated pressure. Our analysis shows that a thermal emission picture is equivalent to a Fisher-like equilibrium description which avoids the problem of the vapor and explains the recently observed Boltzmann-like distribution of the emission times. In this picture a simple Fermi gas thermometric relation is naturally justified. Low energy compound nucleus emission of intermediate mass fragments is shown to scale according to Fisher's formula and can be simultaneously fit with the much higher energy ISiS multifragmentation data

Non-Equilibrium Thermodynamic Chemistry and the Composition of the Atmosphere of Mars

Science.gov (United States)

Levine, J. S.; Summers, M. E.

2003-01-01

A high priority objective of the Mars Exploration Program is to Determine if life exists today (MEPAG Goal I, Objective A). The measurement of gases of biogenic origin may be an approach to detect the presence of microbial life on the surface or subsurface of Mars. Chemical thermodynamic calculations indicate that on both Earth and Mars, certain gases should exist in extremely low concentrations, if at all. Microbial metabolic activity is an important non-equilibrium chemistry process on Earth, and if microbial life exists on Mars, may be an important nonequilibrium chemistry process on Mars. The non-equilibrium chemistry of the atmosphere of Mars is discussed in this paper.

Optical orientation of the homogeneous non-equilibrium Bose-Einstein condensate of bright excitons (polaritons)

OpenAIRE

Korenev, V. L.

2011-01-01

A simple model, describing the dynamics of the non-equilibrium pseudospin of a homogeneous Bose-Einstein condensate of exciton polaritons, has been formulated. It explains the suppression of spin splitting of a non-equilibrium polariton condensate in an external magnetic field, the optical alignment, and the conversion of alignment into orientation of polaritons. It has been shown that inverse effects are possible, to wit, the spontaneous circular polarization and the enhancement of spin spli...

High transmittance contrast in amorphous to hexagonal phase of Ge2Sb2Te5: Reversible NIR-window

Science.gov (United States)

Singh, Palwinder; Singh, A. P.; Kanda, Neetu; Mishra, Monu; Gupta, Govind; Thakur, Anup

2017-12-01

Ge2Sb2Te5 (GST) is one of the best phase change materials because of its splendid set of properties, viz., high thermal stability, fast crystallization speed, good endurance, scalability, and reliability. Phase transition [amorphous → face centered cubic (fcc) → hexagonal close packed (hcp)] of GST thin films with annealing was studied using X-ray diffraction. Thin films in amorphous, fcc, and hcp phases are highly, medium, and negligible transparent in the near infra-red region, respectively. The optical transmission in amorphous, fcc, and hcp phases is ˜92%, ˜46%, and ˜2%, respectively, at the wavelength of 2740 nm. At 2740 nm, a high transmission contrast (˜90%) is observed with phase transition from the amorphous to hcp phase. By utilizing large transmission contrast, it is demonstrated that GST can be availed as a potential candidate for reversible near infra-red-window. The sharp change in optical transmission with phase transition can be understood from the change in density of states in the valence band.

Magnetically induced crystal structure and phase stability in Fe1-cCoc

DEFF Research Database (Denmark)

Abrikosov, I.A.; James, P.; Eriksson, O.

1996-01-01

We present an ab initio determination of the crystallographic phase stability of Fe-Co alloys as a function of concentration, using the coherent potential approximation. A bcc --> hcp phase transition is found at a concentration of 85 at.% of Co, in good agreement with the experimental phase...... diagram. We demonstrate that for the Pe-rich random alloys magnetism-stabilizes the bce phase relative to the close-packed fee and hcp phases. Magnetism also favors the partially ordered alpha' phase relative to the random bce alloy. This unique relation between magnetism and phase stability for the Fe...

Non-equilibrium quasiparticle processes in superconductor tunneling structures

International Nuclear Information System (INIS)

Perold, W.J.

1990-01-01

A broad overview is presented of the phenomenon of superconductivity. The tunneling of quasiparticles in superconducter-insulator structures is described. Related non-equilibrium processes, such as superconductor bandgap suppresion, quasiparticle diffusion and recombination, and excess quasiparticle collection are discussed. The processes are illustrated with numerical computer simulation data. The importance of the inter-relationship between these processes in practical multiple tunneling junction superconducting device structures is also emphasized. 14 refs., 8 figs

Non-equilibrium thermionic electron emission for metals at high temperatures

Science.gov (United States)

Domenech-Garret, J. L.; Tierno, S. P.; Conde, L.

2015-08-01

Stationary thermionic electron emission currents from heated metals are compared against an analytical expression derived using a non-equilibrium quantum kappa energy distribution for the electrons. The latter depends on the temperature decreasing parameter κ ( T ) , which decreases with increasing temperature and can be estimated from raw experimental data and characterizes the departure of the electron energy spectrum from equilibrium Fermi-Dirac statistics. The calculations accurately predict the measured thermionic emission currents for both high and moderate temperature ranges. The Richardson-Dushman law governs electron emission for large values of kappa or equivalently, moderate metal temperatures. The high energy tail in the electron energy distribution function that develops at higher temperatures or lower kappa values increases the emission currents well over the predictions of the classical expression. This also permits the quantitative estimation of the departure of the metal electrons from the equilibrium Fermi-Dirac statistics.

Non-equilibrium dynamics of single polymer adsorption to solid surfaces

NARCIS (Netherlands)

Panja, D.; Barkema, G.T.; Kolomeisky, A.B.

2009-01-01

The adsorption of polymers to surfaces is crucial for understanding many fundamental processes in nature. Recent experimental studies indicate that the adsorption dynamics is dominated by non-equilibrium effects. We investigate the adsorption of a single polymer of length N to a planar solid surface

Modelling of diffusion from equilibrium diffraction fluctuations in ordered phases

International Nuclear Information System (INIS)

Arapaki, E.; Argyrakis, P.; Tringides, M.C.

2008-01-01

Measurements of the collective diffusion coefficient D c at equilibrium are difficult because they are based on monitoring low amplitude concentration fluctuations generated spontaneously, that are difficult to measure experimentally. A new experimental method has been recently used to measure time-dependent correlation functions from the diffraction intensity fluctuations and was applied to measure thermal step fluctuations. The method has not been applied yet to measure superstructure intensity fluctuations in surface overlayers and to extract D c . With Monte Carlo simulations we study equilibrium fluctuations in Ising lattice gas models with nearest neighbor attractive and repulsive interactions. The extracted diffusion coefficients are compared to the ones obtained from equilibrium methods. The new results are in good agreement with the results from the other methods, i.e., D c decreases monotonically with coverage Θ for attractive interactions and increases monotonically with Θ for repulsive interactions. Even the absolute value of D c agrees well with the results obtained with the probe area method. These results confirm that this diffraction based method is a novel, reliable way to measure D c especially within the ordered region of the phase diagram when the superstructure spot has large intensity

A new inorganic atmospheric aerosol phase equilibrium model (UHAERO

Directory of Open Access Journals (Sweden)

N. R. Amundson

2006-01-01

Full Text Available A variety of thermodynamic models have been developed to predict inorganic gas-aerosol equilibrium. To achieve computational efficiency a number of the models rely on a priori specification of the phases present in certain relative humidity regimes. Presented here is a new computational model, named UHAERO, that is both efficient and rigorously computes phase behavior without any a priori specification. The computational implementation is based on minimization of the Gibbs free energy using a primal-dual method, coupled to a Newton iteration. The mathematical details of the solution are given elsewhere. The model computes deliquescence behavior without any a priori specification of the relative humidities of deliquescence. Also included in the model is a formulation based on classical theory of nucleation kinetics that predicts crystallization behavior. Detailed phase diagrams of the sulfate/nitrate/ammonium/water system are presented as a function of relative humidity at 298.15 K over the complete space of composition.

Cumulants in perturbation expansions for non-equilibrium field theory

International Nuclear Information System (INIS)

Fauser, R.

1995-11-01

The formulation of perturbation expansions for a quantum field theory of strongly interacting systems in a general non-equilibrium state is discussed. Non-vanishing initial correlations are included in the formulation of the perturbation expansion in terms of cumulants. The cumulants are shown to be the suitable candidate for summing up the perturbation expansion. Also a linked-cluster theorem for the perturbation series with cumulants is presented. Finally a generating functional of the perturbation series with initial correlations is studied. We apply the methods to a simple model of a fermion-boson system. (orig.)

Weighted Traffic Equilibrium Problem in Non Pivot Hilbert Spaces with Long Term Memory

International Nuclear Information System (INIS)

Giuffre, Sofia; Pia, Stephane

2010-01-01

In the paper we consider a weighted traffic equilibrium problem in a non-pivot Hilbert space and prove the equivalence between a weighted Wardrop condition and a variational inequality with long term memory. As an application we show, using recent results of the Senseable Laboratory at MIT, how wireless devices can be used to optimize the traffic equilibrium problem.

Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix

International Nuclear Information System (INIS)

Franca, Fernando

1995-01-01

In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author)

Non-equilibrium dynamics of single polymer adsorption to solid surfaces

International Nuclear Information System (INIS)

Panja, Debabrata; Barkema, Gerard T; Kolomeisky, Anatoly B

2009-01-01

The adsorption of polymers to surfaces is crucial for understanding many fundamental processes in nature. Recent experimental studies indicate that the adsorption dynamics is dominated by non-equilibrium effects. We investigate the adsorption of a single polymer of length N to a planar solid surface in the absence of hydrodynamic interactions. We find that for weak adsorption energies the adsorption timescales ∼N (1+2ν)/(1+ν) , where ν is the Flory exponent for the polymer. We argue that in this regime the single chain adsorption is closely related to a field-driven polymer translocation through narrow pores. Surprisingly, for high adsorption energies the adsorption time becomes longer, as it scales as ∼N 1+ν , which is explained by strong stretching of the unadsorbed part of the polymer close to the adsorbing surface. These two dynamic regimes are separated by an energy scale that is characterized by non-equilibrium contributions during the adsorption process. (fast track communication)

Clapeyron equation and phase equilibrium properties in higher dimensional charged topological dilaton AdS black holes with a nonlinear source

Energy Technology Data Exchange (ETDEWEB)

Li, Huai-Fan; Zhao, Hui-Hua; Zhang, Li-Chun; Zhao, Ren [Shanxi Datong University, Institute of Theoretical Physics, Datong (China); Shanxi Datong University, Department of Physics, Datong (China)

2017-05-15

Using Maxwell's equal area law, we discuss the phase transition of higher dimensional charged topological dilaton AdS black hole with a nonlinear source. The coexisting region of the two phases is found and we depict the coexistence region in the P-v diagrams. The two-phase equilibrium curves in the P-T diagrams are plotted, and we take the first order approximation of volume v in the calculation. To better compare with a general thermodynamic system, the Clapeyron equation is derived for a higher dimensional charged topological black hole with a nonlinear source. The latent heat of an isothermal phase transition is investigated. We also study the effect of the parameters of the black hole on the region of two-phase coexistence. The results show that the black hole may go through a small-large phase transition similar to those of usual non-gravity thermodynamic systems. (orig.)

Role of non-equilibrium conformations on driven polymer translocation.

Science.gov (United States)

Katkar, H H; Muthukumar, M

2018-01-14

One of the major theoretical methods in understanding polymer translocation through a nanopore is the Fokker-Planck formalism based on the assumption of quasi-equilibrium of polymer conformations. The criterion for applicability of the quasi-equilibrium approximation for polymer translocation is that the average translocation time per Kuhn segment, ⟨τ⟩/N K , is longer than the relaxation time τ 0 of the polymer. Toward an understanding of conditions that would satisfy this criterion, we have performed coarse-grained three dimensional Langevin dynamics and multi-particle collision dynamics simulations. We have studied the role of initial conformations of a polyelectrolyte chain (which were artificially generated with a flow field) on the kinetics of its translocation across a nanopore under the action of an externally applied transmembrane voltage V (in the absence of the initial flow field). Stretched (out-of-equilibrium) polyelectrolyte chain conformations are deliberately and systematically generated and used as initial conformations in translocation simulations. Independent simulations are performed to study the relaxation behavior of these stretched chains, and a comparison is made between the relaxation time scale and the mean translocation time (⟨τ⟩). For such artificially stretched initial states, ⟨τ⟩/N K polymers including single stranded DNA (ssDNA), double stranded DNA (dsDNA), and synthetic polymers. Even when these data are rescaled assuming a constant effective velocity of translocation, it is found that for flexible (ssDNA and synthetic) polymers with N K Kuhn segments, the condition ⟨τ⟩/N K polymers such as ssDNA, a crossover from quasi-equilibrium to non-equilibrium behavior would occur at N K ∼ O(1000).

Non-Equilibrium Modeling of Inductively Coupled RF Plasmas

Science.gov (United States)

2015-01-01

wall can be approximated with the expression for an infinite solenoid , B(r = R) = µ0NIc, where quan- tities N and Ic are the number of turns per unit...Modeling of non-equilibrium plasmas in an induc- tively coupled plasma facility. AIAA Paper 2014– 2235, 2014. 45th AIAA Plasmadynamics and Lasers ...1993. 24th Plas- madynamics and Laser Conference, Orlando, FL. [22] M. Capitelli, I. Armenise, D. Bruno, M. Caccia- tore, R. Celiberto, G. Colonna, O

The efficiency of driving chemical reactions by a physical non-equilibrium is kinetically controlled.

Science.gov (United States)

Göppel, Tobias; Palyulin, Vladimir V; Gerland, Ulrich

2016-07-27

An out-of-equilibrium physical environment can drive chemical reactions into thermodynamically unfavorable regimes. Under prebiotic conditions such a coupling between physical and chemical non-equilibria may have enabled the spontaneous emergence of primitive evolutionary processes. Here, we study the coupling efficiency within a theoretical model that is inspired by recent laboratory experiments, but focuses on generic effects arising whenever reactant and product molecules have different transport coefficients in a flow-through system. In our model, the physical non-equilibrium is represented by a drift-diffusion process, which is a valid coarse-grained description for the interplay between thermophoresis and convection, as well as for many other molecular transport processes. As a simple chemical reaction, we consider a reversible dimerization process, which is coupled to the transport process by different drift velocities for monomers and dimers. Within this minimal model, the coupling efficiency between the non-equilibrium transport process and the chemical reaction can be analyzed in all parameter regimes. The analysis shows that the efficiency depends strongly on the Damköhler number, a parameter that measures the relative timescales associated with the transport and reaction kinetics. Our model and results will be useful for a better understanding of the conditions for which non-equilibrium environments can provide a significant driving force for chemical reactions in a prebiotic setting.

A thermodynamic analysis of non-equilibrium heat conduction in a semi-infinite medium subjected to a step change in temperature

Energy Technology Data Exchange (ETDEWEB)

Hussain, A.K.; Hussain, T.A.; Shahad, Haroun A.K. [Babylon Univ., Dept. of Mechanical Engineering, Babylon (Iraq)

2003-05-01

The problem of non-equilibrium heat conduction in a semi-infinite medium subjected to a step change in temperature is analyzed thermodynamically using the extended irreversible thermodynamic approach. The results show clearly the wave nature of the dimensionless temperature distribution, Stanton number and the dimensionless entropy change profiles. The non-equilibrium profiles approach the equilibrium profiles as the speed of wave propagation is increased. The results also show that the non-equilibrium temperature is higher than the equilibrium temperature but the difference decreases as the wave propagation speed increases. (Author)

Phase equilibrium measurements of ternary systems formed by linoleic and linolenic acids in carbon dioxide/ethanol mixtures

Energy Technology Data Exchange (ETDEWEB)

Rosso, Sibele R. [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil); Franceschi, Elton; Borges, Gustavo R.; Corazza, Marcos L.; Oliveira, J. Vladimir [Department of Food Engineering, URI - Campus de Erechim, Av. Sete de Setembro, 1621, Erechim, RS 99700-000 (Brazil); Ferreira, Sandra R.S. [EQA/UFSC, Chemical and Food Engineering Department, Federal University of Santa Catarina, C.P. 476, CEP 88040-900, Florianopolis, SC (Brazil)], E-mail: sandra@enq.ufsc.br

2009-11-15

This work reports phase equilibrium measurements for the ternary systems linoleic (acid + CO{sub 2} + ethanol) and (linolenic acid + CO{sub 2} + ethanol). The fatty acids present in the ternary systems were selected based on composition of banana peel oil extracted by supercritical CO{sub 2} at 20 MPa and 313 K. The motivation of this research relies on the fact that these unsaturated fatty acids are recognized to play an important role in lowering blood pressure and serum cholesterol and because they are present in high concentrations in banana peel extract. Besides that, equilibrium data of these compounds are scarce in literature. The phase equilibrium experiments were performed using a high-pressure variable-volume view cell over the temperature range of (303 to 343) K and pressures up to 19 MPa. For both systems, only vapour-liquid phase transitions were visually recorded for all data measured.

The non-equilibrium nature of culinary evolution

Science.gov (United States)

Kinouchi, Osame; Diez-Garcia, Rosa W.; Holanda, Adriano J.; Zambianchi, Pedro; Roque, Antonio C.

2008-07-01

Food is an essential part of civilization, with a scope that ranges from the biological to the economic and cultural levels. Here, we study the statistics of ingredients and recipes taken from Brazilian, British, French and Medieval cookery books. We find universal distributions with scale invariant behaviour. We propose a copy-mutate process to model culinary evolution that fits our empirical data very well. We find a cultural 'founder effect' produced by the non-equilibrium dynamics of the model. Both the invariant and idiosyncratic aspects of culture are accounted for by our model, which may have applications in other kinds of evolutionary processes.

The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation.

Science.gov (United States)

de Oliveira, Luciana Renata; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C

2014-08-14

We propose a non-equilibrium thermodynamical description in terms of the Chemical Master Equation (CME) to characterize the dynamics of a chemical cycle chain reaction among m different species. These systems can be closed or open for energy and molecules exchange with the environment, which determines how they relax to the stationary state. Closed systems reach an equilibrium state (characterized by the detailed balance condition (D.B.)), while open systems will reach a non-equilibrium steady state (NESS). The principal difference between D.B. and NESS is due to the presence of chemical fluxes. In the D.B. condition the fluxes are absent while for the NESS case, the chemical fluxes are necessary for the state maintaining. All the biological systems are characterized by their "far from equilibrium behavior," hence the NESS is a good candidate for a realistic description of the dynamical and thermodynamical properties of living organisms. In this work we consider a CME written in terms of a discrete Kolmogorov forward equation, which lead us to write explicitly the non-equilibrium chemical fluxes. For systems in NESS, we show that there is a non-conservative "external vector field" whose is linearly proportional to the chemical fluxes. We also demonstrate that the modulation of these external fields does not change their stationary distributions, which ensure us to study the same system and outline the differences in the system's behavior when it switches from the D.B. regime to NESS. We were interested to see how the non-equilibrium fluxes influence the relaxation process during the reaching of the stationary distribution. By performing analytical and numerical analysis, our central result is that the presence of the non-equilibrium chemical fluxes reduces the characteristic relaxation time with respect to the D.B. condition. Within a biochemical and biological perspective, this result can be related to the "plasticity property" of biological systems and to their

The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation

International Nuclear Information System (INIS)

Oliveira, Luciana Renata de; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C.

2014-01-01

We propose a non-equilibrium thermodynamical description in terms of the Chemical Master Equation (CME) to characterize the dynamics of a chemical cycle chain reaction among m different species. These systems can be closed or open for energy and molecules exchange with the environment, which determines how they relax to the stationary state. Closed systems reach an equilibrium state (characterized by the detailed balance condition (D.B.)), while open systems will reach a non-equilibrium steady state (NESS). The principal difference between D.B. and NESS is due to the presence of chemical fluxes. In the D.B. condition the fluxes are absent while for the NESS case, the chemical fluxes are necessary for the state maintaining. All the biological systems are characterized by their “far from equilibrium behavior,” hence the NESS is a good candidate for a realistic description of the dynamical and thermodynamical properties of living organisms. In this work we consider a CME written in terms of a discrete Kolmogorov forward equation, which lead us to write explicitly the non-equilibrium chemical fluxes. For systems in NESS, we show that there is a non-conservative “external vector field” whose is linearly proportional to the chemical fluxes. We also demonstrate that the modulation of these external fields does not change their stationary distributions, which ensure us to study the same system and outline the differences in the system's behavior when it switches from the D.B. regime to NESS. We were interested to see how the non-equilibrium fluxes influence the relaxation process during the reaching of the stationary distribution. By performing analytical and numerical analysis, our central result is that the presence of the non-equilibrium chemical fluxes reduces the characteristic relaxation time with respect to the D.B. condition. Within a biochemical and biological perspective, this result can be related to the “plasticity property” of biological

Equilibrium econophysics: A unified formalism for neoclassical economics and equilibrium thermodynamics

Science.gov (United States)

Sousa, Tânia; Domingos, Tiago

2006-11-01

We develop a unified conceptual and mathematical structure for equilibrium econophysics, i.e., the use of concepts and tools of equilibrium thermodynamics in neoclassical microeconomics and vice versa. Within this conceptual structure the results obtained in microeconomic theory are: (1) the definition of irreversibility in economic behavior; (2) the clarification that the Engel curve and the offer curve are not descriptions of real processes dictated by the maximization of utility at constant endowment; (3) the derivation of a relation between elasticities proving that economic elasticities are not all independent; (4) the proof that Giffen goods do not exist in a stable equilibrium; (5) the derivation that ‘economic integrability’ is equivalent to the generalized Le Chatelier principle and (6) the definition of a first order phase transition, i.e., a transition between separate points in the utility function. In thermodynamics the results obtained are: (1) a relation between the non-dimensional isothermal and adiabatic compressibilities and the increase or decrease in the thermodynamic potentials; (2) the distinction between mathematical integrability and optimization behavior and (3) the generalization of the Clapeyron equation.

Non-equilibrium processes in ash-laden volcanic plumes: new insights from 3D multiphase flow simulations

Science.gov (United States)

Esposti Ongaro, Tomaso; Cerminara, Matteo

2016-10-01

In the framework of the IAVCEI (International Association of Volcanology and Chemistry of the Earth Interior) initiative on volcanic plume models intercomparison, we discuss three-dimensional numerical simulations performed with the multiphase flow model PDAC (Pyroclastic Dispersal Analysis Code). The model describes the dynamics of volcanic and atmospheric gases (in absence of wind) and two pyroclastic phases by adopting a non-equilibrium Eulerian-Eulerian formulation. Accordingly, gas and particulate phases are treated as interpenetrating fluids, interacting with each other through momentum (drag) and heat exchange. Numerical results describe the time-wise and spatial evolution of weak (mass eruption rate: 1.5 × 106 kg/s) and strong (mass eruption rate: 1.5 × 109 kg/s) plumes. The two tested cases display a remarkably different phenomenology, associated with the different roles of atmospheric stratification, compressibility and mechanism of buoyancy reversal, reflecting in a different structure of the plume, of the turbulent eddies and of the atmospheric circulation. This also brings about different rates of turbulent mixing and atmospheric air entrainment. The adopted multiphase flow model allows to quantify temperature and velocity differences between the gas and particles, including settling, preferential concentration by turbulence and thermal non-equilibrium, as a function of their Stokes number, i.e., the ratio between their kinetic equilibrium time and the characteristic large-eddy turnover time of the turbulent plume. As a result, the spatial and temporal distribution of coarse ash in the atmosphere significantly differs from that of the fine ash, leading to a modification of the plume shape. Finally, three-dimensional numerical results have been averaged in time and across horizontal slices in order to obtain a one-dimensional picture of the plume in a stationary regime. For the weak plume, the results are consistent with one-dimensional models, at

Frontier of plasma physics. 'Research network on non-equilibrium and extreme state plasmas'

International Nuclear Information System (INIS)

Itoh, Sanae-I.; Fujisawa, Akihide; Kodama, Ryosuke; Sato, Motoyasu; Tanaka, Kazuo A.; Hatakeyama, Rikizo; Itoh, Kimitaka

2011-01-01

Plasma physics and fusion science have been applied to a wide variety of plasmas such as nuclear fusion plasmas, high-energy-density plasmas, processing plasmas and nanobio- plasmas. They are pioneering science and technology frontiers such as new energy sources and new functional materials. A large project 'research network on non-equilibrium and extreme state plasmas' is being proposed to reassess individual plasma researches from a common view of the non-equilibrium extreme plasma and to promote collaboration among plasma researchers all over the country. In the present review, recent collaborative works related to this project are being introduced. (T.I.)

Non-equilibrium in flowing atmospheric plasmas

International Nuclear Information System (INIS)

Haas, J.C.M. de.

1986-01-01

This thesis deals with the fundamental aspects of two different plasmas applied in technological processes. The first one is the cesium seeded argon plasma in a closed cycle Magnetohydrodynamic (MHD) generator, the second is the thermal argon plasma in a cascade arc with an imposed flow. In Chapter 2 the influence of non-equilibrium on the mass and energy balances of a plasma is worked out. The general theory presented there can be applied to both the plasma in an MHD generator and to the cascade arc with imposed flow. Introductions to these plasmas are given in the Chapters 3 and 6 respectively. These chapters are both followed by two chapters which treat the theoretical and the experimental investigations. The results are summarized in Chapter 9. (Auth.)

Gas hydrate phase equilibria measurement techniques and phase rule considerations

International Nuclear Information System (INIS)

Beltran, Juan G.; Bruusgaard, Hallvard; Servio, Phillip

2012-01-01

Highlights: → Inconsistencies found in hydrate literature. → Clarification to the number of variables needed to satisfy and justify equilibrium data. → Application of phase rule to mixed hydrate systems. → Thermodynamically consistent format to present data. - Abstract: A brief review of the Gibbs phase rule for non-reacting systems and its correct application to clathrate hydrates is presented. Clarification is provided for a common mistake found in hydrate phase-equilibria literature, whereby initial compositions are used as intensive variables to satisfy the Gibbs phase rule instead of the equilibrium values. The system of (methane + carbon dioxide + water) under (hydrate + liquid + vapor) equilibrium is used as a case study to illustrate key points and suggestions to improve experimental techniques are proposed.

High pressure phases of terbium: Possibility of a thcp phase

International Nuclear Information System (INIS)

Staun Olsen, J.; Steenstrup, S.; Gerward, L.

1985-01-01

High pressure phases of trivalent Tb studied by energy dispersive X-ray diffraction with synchrotron radiation exhibits the closed packed sequence (hcp -> Sm -> dhcp -> fcc) typical of the trivalent rare earth metals. Furthermore, a phase consistent with a triple hexagonal closed packed (thcp) structure was observed in a narrow pressure range around 30 GPa. (orig.)

Identifying apparent local stable isotope equilibrium in a complex non-equilibrium system.

Science.gov (United States)

He, Yuyang; Cao, Xiaobin; Wang, Jianwei; Bao, Huiming

2018-02-28

Although being out of equilibrium, biomolecules in organisms have the potential to approach isotope equilibrium locally because enzymatic reactions are intrinsically reversible. A rigorous approach that can describe isotope distribution among biomolecules and their apparent deviation from equilibrium state is lacking, however. Applying the concept of distance matrix in graph theory, we propose that apparent local isotope equilibrium among a subset of biomolecules can be assessed using an apparent fractionation difference (|Δα|) matrix, in which the differences between the observed isotope composition (δ') and the calculated equilibrium fractionation factor (1000lnβ) can be more rigorously evaluated than by using a previous approach for multiple biomolecules. We tested our |Δα| matrix approach by re-analyzing published data of different amino acids (AAs) in potato and in green alga. Our re-analysis shows that biosynthesis pathways could be the reason for an apparently close-to-equilibrium relationship inside AA families in potato leaves. Different biosynthesis/degradation pathways in tubers may have led to the observed isotope distribution difference between potato leaves and tubers. The analysis of data from green algae does not support the conclusion that AAs are further from equilibrium in glucose-cultured green algae than in the autotrophic ones. Application of the |Δα| matrix can help us to locate potential reversible reactions or reaction networks in a complex system such as a metabolic system. The same approach can be broadly applied to all complex systems that have multiple components, e.g. geochemical or atmospheric systems of early Earth or other planets. Copyright © 2017 John Wiley & Sons, Ltd.

Phase transition and magnetic properties of Mg-doped hexagonal close-packed Ni nanoparticles

International Nuclear Information System (INIS)

Yang Jinghai; Feng Bo; Liu Yang; Zhang Yongjun; Yang Lili; Wang Yaxin; Wei Maobin; Lang Jihui; Wang Dandan; Liu Xiaoyan

2008-01-01

Mg-doped Ni nanoparticles with the hexagonal close-packed (hcp) and face-centered cubic (fcc) structure have been synthesized by sol-gel method sintered at different temperatures in argon atmosphere. The sintering temperature played an important role in the control of the crystalline phase and the particle size. The pure hcp Mg-doped Ni nanoparticles with average particle size of 6.0 nm were obtained at 320 deg. C. The results indicated that the transition from the hcp to the fcc phase occurred in the temperature range between 320 deg. C and 450 deg. C. Moreover, the VSM results showed that the hcp Mg-doped Ni nanoparticles had unique ferromagnetic and superparamagnetic behavior. The unsaturation even at 5000 Oe is one of the superparamagnetic characteristics due to the small particle size. From the ZFC and FC curves, the blocking temperature T B of the hcp sample (6.0 nm) was estimated to be 10 K. The blocking temperature was related to the size of the magnetic particles and the magnetocrystalline anisotropy constant. By theoretical calculation, the deduced particle size was 6.59 nm for hcp Mg-doped Ni nanoparticles which was in agreement with the results of XRD and TEM

Non-equilibrium between ions and electrons inside hot spots from National Ignition Facility experiments

OpenAIRE

Zhengfeng Fan; Yuanyuan Liu; Bin Liu; Chengxin Yu; Ke Lan; Jie Liu

2017-01-01

The non-equilibrium between ions and electrons in the hot spot can relax the ignition conditions in inertial confinement fusion [Fan et al., Phys. Plasmas 23, 010703 (2016)], and obvious ion-electron non-equilibrium could be observed by our simulations of high-foot implosions when the ion-electron relaxation is enlarged by a factor of 2. On the other hand, in many shots of high-foot implosions on the National Ignition Facility, the observed X-ray enhancement factors due to ablator mixing into...

Equilibrium prices supported by dual price functions in markets with non-convexities

International Nuclear Information System (INIS)

Bjoerndal, Mette; Joernsten, Kurt

2004-06-01

The issue of finding market clearing prices in markets with non-convexities has had a renewed interest due to the deregulation of the electricity sector. In the day-ahead electricity market, equilibrium prices are calculated based on bids from generators and consumers. In most of the existing markets, several generation technologies are present, some of which have considerable non-convexities, such as capacity limitations and large start up costs. In this paper we present equilibrium prices composed of a commodity price and an uplift charge. The prices are based on the generation of a separating valid inequality that supports the optimal resource allocation. In the case when the sub-problem generated as the integer variables are held fixed to their optimal values possess the integrality property, the generated prices are also supported by non-linear price-functions that are the basis for integer programming duality. (Author)

Modeling Inflation Using a Non-Equilibrium Equation of Exchange

Science.gov (United States)

Chamberlain, Robert G.

2013-01-01

Inflation is a change in the prices of goods that takes place without changes in the actual values of those goods. The Equation of Exchange, formulated clearly in a seminal paper by Irving Fisher in 1911, establishes an equilibrium relationship between the price index P (also known as "inflation"), the economy's aggregate output Q (also known as "the real gross domestic product"), the amount of money available for spending M (also known as "the money supply"), and the rate at which money is reused V (also known as "the velocity of circulation of money"). This paper offers first a qualitative discussion of what can cause these factors to change and how those causes might be controlled, then develops a quantitative model of inflation based on a non-equilibrium version of the Equation of Exchange. Causal relationships are different from equations in that the effects of changes in the causal variables take time to play out-often significant amounts of time. In the model described here, wages track prices, but only after a distributed lag. Prices change whenever the money supply, aggregate output, or the velocity of circulation of money change, but only after a distributed lag. Similarly, the money supply depends on the supplies of domestic and foreign money, which depend on the monetary base and a variety of foreign transactions, respectively. The spreading of delays mitigates the shocks of sudden changes to important inputs, but the most important aspect of this model is that delays, which often have dramatic consequences in dynamic systems, are explicitly incorporated.macroeconomics, inflation, equation of exchange, non-equilibrium, Athena Project

Lyapunov Functions, Stationary Distributions, and Non-equilibrium Potential for Reaction Networks

DEFF Research Database (Denmark)

Anderson, David F; Craciun, Gheorghe; Gopalkrishnan, Manoj

2015-01-01

We consider the relationship between stationary distributions for stochastic models of reaction systems and Lyapunov functions for their deterministic counterparts. Specifically, we derive the well-known Lyapunov function of reaction network theory as a scaling limit of the non-equilibrium potent...

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

Energy Technology Data Exchange (ETDEWEB)

Duchemin, Ivan, E-mail: ivan.duchemin@cea.fr [INAC, SP2M/L-Sim, CEA/UJF Cedex 09, 38054 Grenoble (France); Jacquemin, Denis [Laboratoire CEISAM - UMR CNR 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3 (France); Institut Universitaire de France, 1 rue Descartes, 75005 Paris Cedex 5 (France); Blase, Xavier [CNRS, Inst. NÉEL, F-38000 Grenoble (France); Univ. Grenoble Alpes, Inst. NÉEL, F-38000 Grenoble (France)

2016-04-28

We have implemented the polarizable continuum model within the framework of the many-body Green’s function GW formalism for the calculation of electron addition and removal energies in solution. The present formalism includes both ground-state and non-equilibrium polarization effects. In addition, the polarization energies are state-specific, allowing to obtain the bath-induced renormalisation energy of all occupied and virtual energy levels. Our implementation is validated by comparisons with ΔSCF calculations performed at both the density functional theory and coupled-cluster single and double levels for solvated nucleobases. The present study opens the way to GW and Bethe-Salpeter calculations in disordered condensed phases of interest in organic optoelectronics, wet chemistry, and biology.

Non-equilibrium phenomena in confined soft matter irreversible adsorption, physical aging and glass transition at the nanoscale

CERN Document Server

2015-01-01

This book presents cutting-edge experimental and computational results and provides comprehensive coverage on the impact of non-equilibrium structure and dynamics on the properties of soft matter confined to the nanoscale. The book is organized into three main sections: ·         Equilibration and physical aging: by treating non-equilibrium phenomena with the formal methodology of statistical physics in bulk, the analysis of the kinetics of equilibration sheds new light on the physical origin of the non-equilibrium character of thin polymer films. Both the impact of sample preparation and that of interfacial interactions are analyzed using a large set of experiments. A historical overview of the investigation of the non-equilibrium character of thin polymer films is also presented. Furthermore, the discussion focuses on how interfaces and geometrical confinement perturb the pathways and kinetics of equilibrations of soft glasses (a process of tremendous technological interest). ·         Irr...

Ab initio study of stability and migration of H and He in hcp-Sc

International Nuclear Information System (INIS)

Yang, L; Zu, X T; Peng, S M; Long, X G; Gao, F; Heinisch, H L; Kurtz, R J

2011-01-01

Ab initio calculations based on density functional theory have been performed to determine the relative stabilities and migration of H and He atoms in hcp-Sc. The results show that the formation energy of an interstitial H or He atom is smaller than that of a corresponding substitutional atom. The tetrahedral (T) interstitial position is more stable than an octahedral (O) position for both He and H interstitials. The nudged elastic band method has been used to study the migration of interstitial H and He atoms in hcp-Sc. It is found that the migration energy barriers for H interstitials in hcp-Sc are significantly different from those for He interstitials, but their migration mechanisms are similar. In addition, the formation energies of five different configurations of a H-H pair were determined, revealing that the most stable configuration consists of two H atoms located at the second-neighbor tetrahedral interstitial sites along the hexagonal direction. The formation and relative stabilities of some small He clusters have also been investigated.

A numerical model for simulating electroosmotic micro- and nanochannel flows under non-Boltzmann equilibrium

Energy Technology Data Exchange (ETDEWEB)

Kim, Kyoungjin; Kwak, Ho Sang [School of Mechanical Engineering, Kumoh National Institute of Technology, 1 Yangho, Gumi, Gyeongbuk 730-701 (Korea, Republic of); Song, Tae-Ho, E-mail: kimkj@kumoh.ac.kr, E-mail: hskwak@kumoh.ac.kr, E-mail: thsong@kaist.ac.kr [Department of Mechanical, Aerospace and Systems Engineering, Korea Advanced Institute of Science and Technology, 373-1 Guseong, Yuseong, Daejeon 305-701 (Korea, Republic of)

2011-08-15

This paper describes a numerical model for simulating electroosmotic flows (EOFs) under non-Boltzmann equilibrium in a micro- and nanochannel. The transport of ionic species is represented by employing the Nernst-Planck equation. Modeling issues related to numerical difficulties are discussed, which include the handling of boundary conditions based on surface charge density, the associated treatment of electric potential and the evasion of nonlinearity due to the electric body force. The EOF in the entrance region of a straight channel is examined. The numerical results show that the present model is useful for the prediction of the EOFs requiring a fine resolution of the electric double layer under either the Boltzmann equilibrium or non-equilibrium. Based on the numerical results, the correlation between the surface charge density and the zeta potential is investigated.

Characterization of Low-Symmetry Structures from Phase Equilibrium of Fe-Al System-Microstructures and Mechanical Properties.

Science.gov (United States)

Matysik, Piotr; Jóźwiak, Stanisław; Czujko, Tomasz

2015-03-04

Fe-Al intermetallic alloys with aluminum content over 60 at% are in the area of the phase equilibrium diagram that is considerably less investigated in comparison to the high-symmetry Fe₃Al and FeAl phases. Ambiguous crystallographic information and incoherent data referring to the phase equilibrium diagrams placed in a high-aluminum range have caused confusions and misinformation. Nowadays unequivocal material properties description of FeAl₂, Fe₂Al₅ and FeAl₃ intermetallic alloys is still incomplete. In this paper, the influence of aluminum content and processing parameters on phase composition is presented. The occurrence of low-symmetry FeAl₂, Fe₂Al₅ and FeAl₃ structures determined by chemical composition and phase transformations was defined by scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS) examinations. These results served to verify diffraction investigations (XRD) and to explain the mechanical properties of cast materials such as: hardness, Young's modulus and fracture toughness evaluated using the nano-indentation technique.

Non-linear neutron star oscillations viewed as deviations from an equilibrium state

International Nuclear Information System (INIS)

Sperhake, U

2002-01-01

A numerical technique is presented which facilitates the evolution of non-linear neutron star oscillations with a high accuracy essentially independent of the oscillation amplitude. We apply this technique to radial neutron star oscillations in a Lagrangian formulation and demonstrate the superior performance of the new scheme compared with 'conventional' techniques. The key feature of our approach is to describe the evolution in terms of deviations from an equilibrium configuration. In contrast to standard perturbation analysis we keep all higher order terms in the evolution equations and thus obtain a fully non-linear description. The advantage of our scheme lies in the elimination of background terms from the equations and the associated numerical errors. The improvements thus achieved will be particularly significant in the study of mildly non-linear effects where the amplitude of the dynamic signal is small compared with the equilibrium values but large enough to warrant non-linear effects. We apply the new technique to the study of non-linear coupling of Eigenmodes and non-linear effects in the oscillations of marginally stable neutron stars. We find non-linear effects in low amplitude oscillations to be particularly pronounced in the range of modes with vanishing frequency which typically mark the onset of instability. (author)

The effect of time-dependent coupling on non-equilibrium steady states

DEFF Research Database (Denmark)

Cornean, Horia; Neidhardt, Hagen; Zagrebnov, Valentin

Consider (for simplicity) two one-dimensional semi-infinite leads coupled to a quantum well via time dependent point interactions. In the remote past the system is decoupled, and each of its components is at thermal equilibrium. In the remote future the system is fully coupled. We define...... and compute the non equilibrium steady state (NESS) generated by this evolution. We show that when restricted to the subspace of absolute continuity of the fully coupled system, the state does not depend at all on the switching. Moreover, we show that the stationary charge current has the same invariant...

The effect of time-dependent coupling on non-equilibrium steady states

DEFF Research Database (Denmark)

Cornean, Horia; Neidhardt, Hagen; Zagrebnov, Valentin A.

2009-01-01

Consider (for simplicity) two one-dimensional semi-infinite leads coupled to a quantum well via time dependent point interactions. In the remote past the system is decoupled, and each of its components is at thermal equilibrium. In the remote future the system is fully coupled. We define...... and compute the non equilibrium steady state (NESS) generated by this evolution. We show that when restricted to the subspace of absolute continuity of the fully coupled system, the state does not depend at all on the switching. Moreover, we show that the stationary charge current has the same invariant...

A New Chaotic Flow with Hidden Attractor: The First Hyperjerk System with No Equilibrium

Science.gov (United States)

Ren, Shuili; Panahi, Shirin; Rajagopal, Karthikeyan; Akgul, Akif; Pham, Viet-Thanh; Jafari, Sajad

2018-02-01

Discovering unknown aspects of non-equilibrium systems with hidden strange attractors is an attractive research topic. A novel quadratic hyperjerk system is introduced in this paper. It is noteworthy that this non-equilibrium system can generate hidden chaotic attractors. The essential properties of such systems are investigated by means of equilibrium points, phase portrait, bifurcation diagram, and Lyapunov exponents. In addition, a fractional-order differential equation of this new system is presented. Moreover, an electronic circuit is also designed and implemented to verify the feasibility of the theoretical model.

Non-equilibrium effects in high temperature chemical reactions

Science.gov (United States)

Johnson, Richard E.

1987-01-01

Reaction rate data were collected for chemical reactions occurring at high temperatures during reentry of space vehicles. The principle of detailed balancing is used in modeling kinetics of chemical reactions at high temperatures. Although this principle does not hold for certain transient or incubation times in the initial phase of the reaction, it does seem to be valid for the rates of internal energy transitions that occur within molecules and atoms. That is, for every rate of transition within the internal energy states of atoms or molecules, there is an inverse rate that is related through an equilibrium expression involving the energy difference of the transition.

The new physics of non-equilibrium condensates: insights from classical dynamics

Energy Technology Data Exchange (ETDEWEB)

Eastham, P R [Theory of Condensed Matter, Cavendish Laboratory, Cambridge CB3 0HE (United Kingdom)

2007-07-25

We discuss the dynamics of classical Dicke-type models, aiming to clarify the mechanisms by which coherent states could develop in potentially non-equilibrium systems such as semiconductor microcavities. We present simulations of an undamped model which show spontaneous coherent states with persistent oscillations in the magnitude of the order parameter. These states are generalizations of superradiant ringing to the case of inhomogeneous broadening. They correspond to the persistent gap oscillations proposed in fermionic atomic condensates, and arise from a variety of initial conditions. We show that introducing randomness into the couplings can suppress the oscillations, leading to a limiting dynamics with a time-independent order parameter. This demonstrates that non-equilibrium generalizations of polariton condensates can be created even without dissipation. We explain the dynamical origins of the coherence in terms of instabilities of the normal state, and consider how it can additionally develop through scattering and dissipation.

The new physics of non-equilibrium condensates: insights from classical dynamics

International Nuclear Information System (INIS)

Eastham, P R

2007-01-01

We discuss the dynamics of classical Dicke-type models, aiming to clarify the mechanisms by which coherent states could develop in potentially non-equilibrium systems such as semiconductor microcavities. We present simulations of an undamped model which show spontaneous coherent states with persistent oscillations in the magnitude of the order parameter. These states are generalizations of superradiant ringing to the case of inhomogeneous broadening. They correspond to the persistent gap oscillations proposed in fermionic atomic condensates, and arise from a variety of initial conditions. We show that introducing randomness into the couplings can suppress the oscillations, leading to a limiting dynamics with a time-independent order parameter. This demonstrates that non-equilibrium generalizations of polariton condensates can be created even without dissipation. We explain the dynamical origins of the coherence in terms of instabilities of the normal state, and consider how it can additionally develop through scattering and dissipation

Thermodynamic modelling of phase equilibrium for water + poly(Ethylene glycol + salt aqueous two-phase systems

Directory of Open Access Journals (Sweden)

R.A.G. Sé

2002-04-01

Full Text Available The NRTL (nonrandom, two-liquid model, expressed in mass fraction instead of mole fraction, was used to correlate liquid-liquid equilibria for aqueous two-phase polymer-salt solutions. New interaction energy parameters for this model were determined using reported data on the water + poly(ethylene glycol + salt systems, with different molecular masses for PEG and the salts potassium phosphate, sodium sulfate, sodium carbonate and magnesium sulfate. The correlation of liquid-liquid equilibrium is quite satisfactory.

Analysing chemical equilibrium conditions when studying butyl acetate synthesis

OpenAIRE

Álvaro Orjuela Londoño; Fernando Leiva Lenis; Luis Alejandro Boyacá Mendivelso; Gerardo Rodríguez Niño; Luis María Carballo Suárez

2010-01-01

This work studied the liquid phase of acetic acid and butyl alcohol esterification reaction (P atm = 560 mmHg),using an ion exchange resin (Lewatit K-2431) as catalyst. A set of assays were carried out for determining the effect of catalyst load, temperature and molar ratio (acid/alcohol) on chemical equilibrium constant. Components’ selective sorption on the resin matrix was noticed; its effect on equilibrium conditions was verified, by using different acid/alcohol starting ratios. A non-ide...

Advancing non-equilibrium ARPES experiments by a 9.3 eV coherent ultrafast photon source

Energy Technology Data Exchange (ETDEWEB)

Cilento, F., E-mail: federico.cilento@elettra.eu [Elettra – Sincrotrone Trieste S.C.p.A., Strada Statale 14, km 163.5, Trieste 34149 (Italy); C.N.R. – I.O.M., Strada Statale 14, km 163.5, Trieste 34149 (Italy); Crepaldi, A. [Elettra – Sincrotrone Trieste S.C.p.A., Strada Statale 14, km 163.5, Trieste 34149 (Italy); Manzoni, G.; Sterzi, A. [Universitá degli Studi di Trieste, Via A. Valerio 2, Trieste 34127 (Italy); Zacchigna, M. [C.N.R. – I.O.M., Strada Statale 14, km 163.5, Trieste 34149 (Italy); Bugnon, Ph.; Berger, H. [Institute of Condensed Matter Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland); Parmigiani, F. [Elettra – Sincrotrone Trieste S.C.p.A., Strada Statale 14, km 163.5, Trieste 34149 (Italy); Universitá degli Studi di Trieste, Via A. Valerio 2, Trieste 34127 (Italy); International Faculty, University of Köln, 50937 Köln (Germany)

2016-02-15

The quest for investigating the non-equilibrium dynamics of the band structure of strongly-correlated materials over their entire Brillouin zone is a primary objective. However, the actual ultrafast UV light sources are not suitable for addressing several critical questions in the field. Here we report on a novel light source generating sub-250 fs, 9.3 eV photon energy light pulses at 250 kHz repetition rate, obtained via third-harmonic generation in Xe of frequency-doubled 50 fs laser pulses at 1.55 eV. By reporting the measured band dispersion of a Cu(111) crystal and the non-equilibrium dynamics of the Bi{sub 2}Se{sub 3} topological insulator, we prove that this source is suitable for studying the non-equilibrium dynamics of the entire Fermi surface of several complex materials, with high signal statistics and limited space-charge effect.

Phenomenological model for non-equilibrium deuteron emission in nucleon induced reactions

International Nuclear Information System (INIS)

Broeders, C.H.M.; Konobeyev, A.Yu.

2005-01-01

A new approach is proposed for the calculation of non-equilibrium deuteron energy distributions in nuclear reactions induced by nucleons of intermediate energies. It combines the model of the nucleon pick-up, the coalescence and the deuteron knock-out. Emission and absorption rates for excited particles are described by the pre-equilibrium hybrid model. The model of Sato, Iwamoto, Harada is used to describe the nucleon pick-up and the coalescence of nucleons from the exciton configurations starting from (2p, 1h). The model of deuteron knock-out is formulated taking into account the Pauli principle for the nucleon-deuteron interaction inside a nucleus. The contribution of the direct nucleon pick-up is described phenomenologically. The multiple pre-equilibrium emission of particles is taken into account. The calculated deuteron energy distributions are compared with experimental data from 12 C to 209 Bi. (orig.)

Phase equilibrium measurements of structure II clathrate hydrates of hydrogen with various promoters