WorldWideScience

Sample records for chemically non-equilibrium modelling

  1. 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.

  2. 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)

  3. 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.

  4. 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.

  5. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel

    2015-04-01

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model's accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  6. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures.

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel

    2015-04-07

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model's accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  7. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yen, E-mail: yen.liu@nasa.gov; Vinokur, Marcel [NASA Ames Research Center, Moffett Field, California 94035 (United States); Panesi, Marco; Sahai, Amal [University of Illinois, Urbana-Champaign, Illinois 61801 (United States)

    2015-04-07

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model’s accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  8. General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures

    International Nuclear Information System (INIS)

    Liu, Yen; Vinokur, Marcel; Panesi, Marco; Sahai, Amal

    2015-01-01

    This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model’s accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy

  9. 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)

  10. 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.

  11. Microscopic Simulation and Macroscopic Modeling for Thermal and Chemical Non-Equilibrium

    Science.gov (United States)

    Liu, Yen; Panesi, Marco; Vinokur, Marcel; Clarke, Peter

    2013-01-01

    This paper deals with the accurate microscopic simulation and macroscopic modeling of extreme non-equilibrium phenomena, such as encountered during hypersonic entry into a planetary atmosphere. The state-to-state microscopic equations involving internal excitation, de-excitation, dissociation, and recombination of nitrogen molecules due to collisions with nitrogen atoms are solved time-accurately. Strategies to increase the numerical efficiency are discussed. The problem is then modeled using a few macroscopic variables. The model is based on reconstructions of the state distribution function using the maximum entropy principle. The internal energy space is subdivided into multiple groups in order to better describe the non-equilibrium gases. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients. The modeling is completely physics-based, and its accuracy depends only on the assumed expression of the state distribution function and the number of groups used. The model makes no assumption at the microscopic level, and all possible collisional and radiative processes are allowed. The model is applicable to both atoms and molecules and their ions. Several limiting cases are presented to show that the model recovers the classical twotemperature models if all states are in one group and the model reduces to the microscopic equations if each group contains only one state. Numerical examples and model validations are carried out for both the uniform and linear distributions. Results show that the original over nine thousand microscopic equations can be reduced to 2 macroscopic equations using 1 to 5 groups with excellent agreement. The computer time is decreased from 18 hours to less than 1 second.

  12. Atomistic-level non-equilibrium model for chemically reactive systems based on steepest-entropy-ascent quantum thermodynamics

    International Nuclear Information System (INIS)

    Li, Guanchen; Al-Abbasi, Omar; Von Spakovsky, Michael R

    2014-01-01

    This paper outlines an atomistic-level framework for modeling the non-equilibrium behavior of chemically reactive systems. The framework called steepest- entropy-ascent quantum thermodynamics (SEA-QT) is based on the paradigm of intrinsic quantum thermodynamic (IQT), which is a theory that unifies quantum mechanics and thermodynamics into a single discipline with wide applications to the study of non-equilibrium phenomena at the atomistic level. SEA-QT is a novel approach for describing the state of chemically reactive systems as well as the kinetic and dynamic features of the reaction process without any assumptions of near-equilibrium states or weak-interactions with a reservoir or bath. Entropy generation is the basis of the dissipation which takes place internal to the system and is, thus, the driving force of the chemical reaction(s). The SEA-QT non-equilibrium model is able to provide detailed information during the reaction process, providing a picture of the changes occurring in key thermodynamic properties (e.g., the instantaneous species concentrations, entropy and entropy generation, reaction coordinate, chemical affinities, reaction rate, etc). As an illustration, the SEA-QT framework is applied to an atomistic-level chemically reactive system governed by the reaction mechanism F + H 2 ↔ FH + H

  13. 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.

  14. An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

    Science.gov (United States)

    Mankodi, T K; Bhandarkar, U V; Puranik, B P

    2017-08-28

    A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

  15. 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

  16. 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.

  17. Time-dependent two-temperature chemically non-equilibrium modelling of high-power Ar-N2 pulse-modulated inductively coupled plasmas at atmospheric pressure

    International Nuclear Information System (INIS)

    Tanaka, Yasunori

    2006-01-01

    A time-dependent, two-dimensional, two-temperature and chemical non-equilibrium model was developed for high-power Ar-N 2 pulse-modulated inductively coupled plasmas (PMICPs) at atmospheric pressure. The high-power PMICP is a new technique for sustaining high-power induction plasmas. It can control the plasma temperature and radical densities in the time domain. The PMICP promotes non-equilibrium effects by a sudden application of electric field, even in the high-power density plasmas. The developed model accounts separately for the time-dependent energy conservation equations of electrons and heavy particles. This model also considers reaction heat effects and energy transfer between electrons and heavy particles as well as enthalpy flow resulting from diffusion caused by the particle density gradient. Chemical non-equilibrium effects are also taken into account by solving time-dependent mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from 30 chemical reactions. Transport and thermodynamic properties of Ar-N 2 plasmas are calculated self-consistently using the first order approximation of the Chapman-Enskog method at each position and iteration using the local particle composition, heavy particle temperature and electron temperature. This model is useful to discuss time evolution in temperature, gas flow fields and distribution of chemical species

  18. 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

  19. THE ABUNDANCE OF MOLECULAR HYDROGEN AND ITS CORRELATION WITH MIDPLANE PRESSURE IN GALAXIES: NON-EQUILIBRIUM, TURBULENT, CHEMICAL MODELS

    International Nuclear Information System (INIS)

    Mac Low, Mordecai-Mark; Glover, Simon C. O.

    2012-01-01

    Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including simplified treatments of non-equilibrium chemistry and the propagation of dissociating radiation, to follow the formation of H 2 from cold atomic gas. The formation timescale for H 2 is sufficiently long that equilibrium is not reached within the 20-30 Myr lifetimes of molecular clouds. The equilibrium balance between radiative dissociation and H 2 formation on dust grains fails to predict the time-dependent molecular fractions we find. A simple, time-dependent model of H 2 formation can reproduce the gross behavior, although turbulent density perturbations increase molecular fractions by a factor of few above it. In contradiction to equilibrium models, radiative dissociation of molecules plays little role in our model for diffuse radiation fields with strengths less than 10 times that of the solar neighborhood, because of the effective self-shielding of H 2 . The observed correlation of R mol with pressure corresponds to a correlation with local gas density if the effective temperature in the cold neutral medium of galactic disks is roughly constant. We indeed find such a correlation of R mol with density. If we examine the value of R mol in our local models after a free-fall time at their average density, as expected for models of molecular cloud formation by large-scale gravitational instability, our models reproduce the observed correlation over more than an order-of-magnitude range in density.

  20. The Abundance of Molecular Hydrogen and Its Correlation with Midplane Pressure in Galaxies: Non-equilibrium, Turbulent, Chemical Models

    Science.gov (United States)

    Mac Low, Mordecai-Mark; Glover, Simon C. O.

    2012-02-01

    Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including simplified treatments of non-equilibrium chemistry and the propagation of dissociating radiation, to follow the formation of H2 from cold atomic gas. The formation timescale for H2 is sufficiently long that equilibrium is not reached within the 20-30 Myr lifetimes of molecular clouds. The equilibrium balance between radiative dissociation and H2 formation on dust grains fails to predict the time-dependent molecular fractions we find. A simple, time-dependent model of H2 formation can reproduce the gross behavior, although turbulent density perturbations increase molecular fractions by a factor of few above it. In contradiction to equilibrium models, radiative dissociation of molecules plays little role in our model for diffuse radiation fields with strengths less than 10 times that of the solar neighborhood, because of the effective self-shielding of H2. The observed correlation of R mol with pressure corresponds to a correlation with local gas density if the effective temperature in the cold neutral medium of galactic disks is roughly constant. We indeed find such a correlation of R mol with density. If we examine the value of R mol in our local models after a free-fall time at their average density, as expected for models of molecular cloud formation by large-scale gravitational instability, our models reproduce the observed correlation over more than an order-of-magnitude range in density.

  1. 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.

  2. 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.

  3. 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.)

  4. Non-equilibrium modelling of distillation

    NARCIS (Netherlands)

    Wesselingh, J.A

    This is a lecture on the way that we engineers model distillation. How we have done such modelling, how we would like to do it, and how far we have come at this moment. The ideas that I will be bringing forward are not my own. I owe them mostly to R. Krishna, R. Taylor, H. Kooijman and A. Gorak.

  5. 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

  6. 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.

  7. 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.

  8. 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)

  9. 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)

  10. 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

  11. Model of opacity and emissivity of non-equilibrium plasma

    International Nuclear Information System (INIS)

    Politov V Y

    2008-01-01

    In this work the model describing absorption and emission properties of the non-equilibrium plasma is presented. It is based on the kinetics equations for populations of the ground, singly and doubly excited states of multi-charged ions. After solving these equations, the states populations together with the spectroscopic data, supplied in the special database for a lot ionization stages, are used for building the spectral distributions of plasma opacity and emissivity in STA approximation. Results of kinetics simulation are performed for such important X-ray converter as gold, which is investigated intensively in ICF-experiments

  12. 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.

  13. An unstructured shock-fitting solver for hypersonic plasma flows in chemical non-equilibrium

    Science.gov (United States)

    Pepe, R.; Bonfiglioli, A.; D'Angola, A.; Colonna, G.; Paciorri, R.

    2015-11-01

    A CFD solver, using Residual Distribution Schemes on unstructured grids, has been extended to deal with inviscid chemical non-equilibrium flows. The conservative equations have been coupled with a kinetic model for argon plasma which includes the argon metastable state as independent species, taking into account electron-atom and atom-atom processes. Results in the case of an hypersonic flow around an infinite cylinder, obtained by using both shock-capturing and shock-fitting approaches, show higher accuracy of the shock-fitting approach.

  14. 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

  15. Cross-coupling effects in chemically non-equilibrium viscous compressible flows

    International Nuclear Information System (INIS)

    Kustova, E.V.; Giordano, D.

    2011-01-01

    Graphical abstract: Self-cosistent kinetic-theory description of chemical-reaction rates and mean normal stress in one-temperature viscous compressible gas flows. Reaearch highlights: → In chemically non-equilibrium viscous compressible flows, the rate of each reaction depends on the velocity divergence and rates of all other reactions. → Cross effects between the rates of chemical reactions and normal mean stress can be found in the symmetric form and expressed in terms of the reaction affinities. → In the case of small affinities, the entropy production is unconditionally non-negative; in the case of finite affinities, the entropy production related to the scalar forces has no definite sign. - Abstract: A closed self-consistent description of a one-temperature non-equilibrium reacting flow is presented on the basis of the kinetic theory methods. A general case including internal degrees of freedom, dissociation-recombination and exchange reactions, and arbitrary values of affinities of chemical reactions is considered. Chemical-reaction rates and mean normal stress in viscous compressible flows are studied and a symmetric cross coupling between these terms is found. It is shown that the rate of each chemical reaction and the mean normal stress depend on velocity divergence and affinities of all chemical reactions; the law of mass action is violated in viscous flows. The results obtained in the frame of linear irreversible thermodynamics can be deduced from the proposed model for the particular case of small affinities. The reciprocal Onsager-Casimir relations are verified, the symmetry of kinetic coefficients is demonstrated, and the entropy production in a viscous flow is studied.

  16. 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.

  17. 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.

  18. A non-equilibrium neutral model for analysing cultural change.

    Science.gov (United States)

    Kandler, Anne; Shennan, Stephen

    2013-08-07

    Neutral evolution is a frequently used model to analyse changes in frequencies of cultural variants over time. Variants are chosen to be copied according to their relative frequency and new variants are introduced by a process of random mutation. Here we present a non-equilibrium neutral model which accounts for temporally varying population sizes and mutation rates and makes it possible to analyse the cultural system under consideration at any point in time. This framework gives an indication whether observed changes in the frequency distributions of a set of cultural variants between two time points are consistent with the random copying hypothesis. We find that the likelihood of the existence of the observed assemblage at the end of the considered time period (expressed by the probability of the observed number of cultural variants present in the population during the whole period under neutral evolution) is a powerful indicator of departures from neutrality. Further, we study the effects of frequency-dependent selection on the evolutionary trajectories and present a case study of change in the decoration of pottery in early Neolithic Central Europe. Based on the framework developed we show that neutral evolution is not an adequate description of the observed changes in frequency. Copyright © 2013 Elsevier Ltd. All rights reserved.

  19. Chemical reaction rates and non-equilibrium pressure of reacting gas mixtures in the state-to-state approach

    International Nuclear Information System (INIS)

    Kustova, Elena V.; Kremer, Gilberto M.

    2014-01-01

    Highlights: • State-to-state approach for coupled vibrational relaxation and chemical reactions. • Self-consistent model for rates of non-equilibrium reactions and energy transitions. • In viscous flows mass action law is violated. • Cross coupling between reaction rates and non-equilibrium pressure in viscous flow. • Results allow implementing the state-to-state approach for viscous flow simulations. - Abstract: Viscous gas flows with vibrational relaxation and chemical reactions in the state-to-state approach are analyzed. A modified Chapman–Enskog method is used for the determination of chemical reaction and vibrational transition rates and non-equilibrium pressure. Constitutive equations depend on the thermodynamic forces: velocity divergence and chemical reaction/transition affinity. As an application, N 2 flow with vibrational relaxation across a shock wave is investigated. Two distinct processes occur behind the shock: for small values of the distance the affinity is large and vibrational relaxation is in its initial stage; for large distances the affinity is small and the chemical reaction is in its final stage. The affinity contributes more to the transition rate than the velocity divergence and the effect of these two contributions are more important for small distances from the shock front. For the non-equilibrium pressure, the term associated with the bulk viscosity increases by a small amount the hydrostatic pressure

  20. Chemical reaction rates and non-equilibrium pressure of reacting gas mixtures in the state-to-state approach

    Energy Technology Data Exchange (ETDEWEB)

    Kustova, Elena V., E-mail: e.kustova@spbu.ru [Department of Mathematics and Mechanics, Saint Petersburg State University, 198504 Universitetskiy pr. 28, Saint Petersburg (Russian Federation); Kremer, Gilberto M., E-mail: kremer@fisica.ufpr.br [Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-980 Curitiba (Brazil)

    2014-12-05

    Highlights: • State-to-state approach for coupled vibrational relaxation and chemical reactions. • Self-consistent model for rates of non-equilibrium reactions and energy transitions. • In viscous flows mass action law is violated. • Cross coupling between reaction rates and non-equilibrium pressure in viscous flow. • Results allow implementing the state-to-state approach for viscous flow simulations. - Abstract: Viscous gas flows with vibrational relaxation and chemical reactions in the state-to-state approach are analyzed. A modified Chapman–Enskog method is used for the determination of chemical reaction and vibrational transition rates and non-equilibrium pressure. Constitutive equations depend on the thermodynamic forces: velocity divergence and chemical reaction/transition affinity. As an application, N{sub 2} flow with vibrational relaxation across a shock wave is investigated. Two distinct processes occur behind the shock: for small values of the distance the affinity is large and vibrational relaxation is in its initial stage; for large distances the affinity is small and the chemical reaction is in its final stage. The affinity contributes more to the transition rate than the velocity divergence and the effect of these two contributions are more important for small distances from the shock front. For the non-equilibrium pressure, the term associated with the bulk viscosity increases by a small amount the hydrostatic pressure.

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

    OpenAIRE

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

    2017-01-01

    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 Nad-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...

  2. Modeling of two-phase flow with thermal and mechanical non-equilibrium

    International Nuclear Information System (INIS)

    Houdayer, G.; Pinet, B.; Le Coq, G.; Reocreux, M.; Rousseau, J.C.

    1977-01-01

    To improve two-phase flow modeling by taking into account thermal and mechanical non-equilibrium a joint effort on analytical experiment and physical modeling has been undertaken. A model describing thermal non-equilibrium effects is first presented. A correlation of mass transfer has been developed using steam water critical flow tests. This model has been used to predict in a satisfactory manner blowdown tests. It has been incorporated in CLYSTERE system code. To take into account mechanical non-equilibrium, a six equations model is written. To get information on the momentum transfers special nitrogen-water tests have been undertaken. The first results of these studies are presented

  3. 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

  4. 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

  5. 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

  6. Discussions on the non-equilibrium effects in the quantitative phase field model of binary alloys

    International Nuclear Information System (INIS)

    Zhi-Jun, Wang; Jin-Cheng, Wang; Gen-Cang, Yang

    2010-01-01

    All the quantitative phase field models try to get rid of the artificial factors of solutal drag, interface diffusion and interface stretch in the diffuse interface. These artificial non-equilibrium effects due to the introducing of diffuse interface are analysed based on the thermodynamic status across the diffuse interface in the quantitative phase field model of binary alloys. Results indicate that the non-equilibrium effects are related to the negative driving force in the local region of solid side across the diffuse interface. The negative driving force results from the fact that the phase field model is derived from equilibrium condition but used to simulate the non-equilibrium solidification process. The interface thickness dependence of the non-equilibrium effects and its restriction on the large scale simulation are also discussed. (cross-disciplinary physics and related areas of science and technology)

  7. 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.

  8. A new particle-like method for high-speed flows with chemical non-equilibrium

    Directory of Open Access Journals (Sweden)

    Fábio Rodrigues Guzzo

    2010-04-01

    Full Text Available The present work is concerned with the numerical simulation of hypersonic blunt body flows with chemical non-equilibrium. New theoretical and numerical formulations for coupling the chemical reaction to the fluid dynamics are presented and validated. The fluid dynamics is defined for a stationary unstructured mesh and the chemical reaction process is defined for “finite quantities” moving through the stationary mesh. The fluid dynamics is modeled by the Euler equations and the chemical reaction rates by the Arrhenius law. Ideal gases are considered. The thermodynamical data are based on JANNAF tables and Burcat’s database. The algorithm proposed by Liou, known as AUSM+, is implemented in a cell-centered based finite volume method and in an unstructured mesh context. Multidimensional limited MUSCL interpolation method is used to perform property reconstructions and to achieve second-order accuracy in space. The minmod limiter is used. The second order accuracy, five stage, Runge-Kutta time-stepping scheme is employed to perform the time march for the fluid dynamics. The numerical code VODE, which is part of the CHEMKIN-II package, is adopted to perform the time integration for the chemical reaction equations. The freestream reacting fluid is composed of H2 and air at the stoichiometric ratio. The emphasis of the present paper is on the description of the new methodology for handling the coupling of chemical and fluid mechanic processes, and its validation by comparison with the standard time-splitting procedure. The configurations considered are the hypersonic flow over a wedge, in which the oblique detonation wave is induced by an oblique shock wave, and the hypersonic flow over a blunt body. Differences between the solutions obtained with each formulation are presented and discussed, including the effects of grid refinement in each case. The primary objective of such comparisons is the validation of the proposed methodology. Moreover, for

  9. Chemical kinetics and relaxation of non-equilibrium air plasma generated by energetic photon and electron beams

    International Nuclear Information System (INIS)

    Maulois, Melissa; Ribière, Maxime; Eichwald, Olivier; Yousfi, Mohammed; Azaïs, Bruno

    2016-01-01

    The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N_2 and 20% O_2) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electron beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 10"1"3" cm"−"3 is formed a few nanoseconds after the peak of X-ray flash intensity. 200 ns after the

  10. 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

  11. Novel non-equilibrium modelling of a DC electric arc in argon

    Science.gov (United States)

    Baeva, M.; Benilov, M. S.; Almeida, N. A.; Uhrlandt, D.

    2016-06-01

    A novel non-equilibrium model has been developed to describe the interplay of heat and mass transfer and electric and magnetic fields in a DC electric arc. A complete diffusion treatment of particle fluxes, a generalized form of Ohm’s law, and numerical matching of the arc plasma with the space-charge sheaths adjacent to the electrodes are applied to analyze in detail the plasma parameters and the phenomena occurring in the plasma column and the near-electrode regions of a DC arc generated in atmospheric pressure argon for current levels from 20 A up to 200 A. Results comprising electric field and potential, current density, heating of the electrodes, and effects of thermal and chemical non-equilibrium are presented and discussed. The current-voltage characteristic obtained is in fair agreement with known experimental data. It indicates a minimum for arc current of about 80 A. For all current levels, a field reversal in front of the anode accompanied by a voltage drop of (0.7-2.6) V is observed. Another field reversal is observed near the cathode for arc currents below 80 A.

  12. Novel non-equilibrium modelling of a DC electric arc in argon

    International Nuclear Information System (INIS)

    Baeva, M; Uhrlandt, D; Benilov, M S; Almeida, N A

    2016-01-01

    A novel non-equilibrium model has been developed to describe the interplay of heat and mass transfer and electric and magnetic fields in a DC electric arc. A complete diffusion treatment of particle fluxes, a generalized form of Ohm’s law, and numerical matching of the arc plasma with the space-charge sheaths adjacent to the electrodes are applied to analyze in detail the plasma parameters and the phenomena occurring in the plasma column and the near-electrode regions of a DC arc generated in atmospheric pressure argon for current levels from 20 A up to 200 A. Results comprising electric field and potential, current density, heating of the electrodes, and effects of thermal and chemical non-equilibrium are presented and discussed. The current–voltage characteristic obtained is in fair agreement with known experimental data. It indicates a minimum for arc current of about 80 A. For all current levels, a field reversal in front of the anode accompanied by a voltage drop of (0.7–2.6) V is observed. Another field reversal is observed near the cathode for arc currents below 80 A. (paper)

  13. 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.

  14. A continuous stochastic model for non-equilibrium dense gases

    Science.gov (United States)

    Sadr, M.; Gorji, M. H.

    2017-12-01

    While accurate simulations of dense gas flows far from the equilibrium can be achieved by direct simulation adapted to the Enskog equation, the significant computational demand required for collisions appears as a major constraint. In order to cope with that, an efficient yet accurate solution algorithm based on the Fokker-Planck approximation of the Enskog equation is devised in this paper; the approximation is very much associated with the Fokker-Planck model derived from the Boltzmann equation by Jenny et al. ["A solution algorithm for the fluid dynamic equations based on a stochastic model for molecular motion," J. Comput. Phys. 229, 1077-1098 (2010)] and Gorji et al. ["Fokker-Planck model for computational studies of monatomic rarefied gas flows," J. Fluid Mech. 680, 574-601 (2011)]. The idea behind these Fokker-Planck descriptions is to project the dynamics of discrete collisions implied by the molecular encounters into a set of continuous Markovian processes subject to the drift and diffusion. Thereby, the evolution of particles representing the governing stochastic process becomes independent from each other and thus very efficient numerical schemes can be constructed. By close inspection of the Enskog operator, it is observed that the dense gas effects contribute further to the advection of molecular quantities. That motivates a modelling approach where the dense gas corrections can be cast in the extra advection of particles. Therefore, the corresponding Fokker-Planck approximation is derived such that the evolution in the physical space accounts for the dense effects present in the pressure, stress tensor, and heat fluxes. Hence the consistency between the devised Fokker-Planck approximation and the Enskog operator is shown for the velocity moments up to the heat fluxes. For validation studies, a homogeneous gas inside a box besides Fourier, Couette, and lid-driven cavity flow setups is considered. The results based on the Fokker-Planck model are

  15. 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.

  16. 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.

  17. Non-equilibrium vibrational and chemical kinetics in shock heated carbon dioxide

    Science.gov (United States)

    Kosareva, A. A.

    2018-05-01

    The flows of CO2/CO/O2/O/C and CO2/CO/O mixtures behind shock waves are studied in the three-temperature, two-temperature and one-temperature approximations. The influence of the vibrational relaxation and chemical reactions on the flow composition, temperature and velocity is investigated. It is shown that the vibrational non-equilibrium has a significant effect on the macroscopic parameters of the flow near the front of the shock wave. It was found that the composition of the mixture has the greatest effect on the numerical density of CO molecules and O atoms. Also, significant differences between the values of the vibrational temperature of the asymmetric regime have been revealed.

  18. 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.

  19. The Matrix model, a driven state variables approach to non-equilibrium thermodynamics

    NARCIS (Netherlands)

    Jongschaap, R.J.J.

    2001-01-01

    One of the new approaches in non-equilibrium thermodynamics is the so-called matrix model of Jongschaap. In this paper some features of this model are discussed. We indicate the differences with the more common approach based upon internal variables and the more sophisticated Hamiltonian and GENERIC

  20. 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)

  1. 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

  2. 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.

  3. 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

  4. 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

  5. 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).

  6. Application of a non-equilibrium reaction model for describing horizontal well performance in foamy oil

    Energy Technology Data Exchange (ETDEWEB)

    Luigi, A.; Saputelli, B.; Carlas, M.; Canache, P.; Lopez, E. [DPVS Exploracion y Produccion (Venezuela)

    1998-12-31

    This study was designed to determine the activation energy ranges and frequency factor ranges in chemical reactions in heavy oils of the Orinoco Belt in Venezuela, in order to account for the kinetics of physical changes that occur in the morphology of gas-oil dispersion. A non-equilibrium reaction model was used to model foamy oil behaviour observed at SDZ-182 horizontal well in the Zuata field. Results showed that activation energy for the first reaction ranged from 0 to 0.01 BTU/lb-mol and frequency factor from 0.001 to 1000 l/day. For the second reaction the activation energy was 50x10{sub 3} BTU/lb-mol and the frequency factor 2.75x10{sub 1}2 l/day. The second reaction was highly sensitive to the modifications in activation energy and frequency factor. However, both the activation energy and frequency factor were independent of variations for the first reaction. In the case of the activation energy, the results showed that the high sensitivity of this parameter reflected the impact that temperature has on the representation of foamy oil behaviour. 8 refs., 2 tabs., 6 figs.

  7. Numerical analysis of the air chemical non-equilibrium effect in combustion for a semi-sphere with opposing jet

    Science.gov (United States)

    Zhao, Fa-Ming; Wang, Jiang-Feng; Li, Long-Fei

    2018-05-01

    The air chemical non-equilibrium effect (ACNEE) on hydrogen-air combustion flow fields at Mach number of 10 is numerically analyzed for a semi-sphere with a sonic opposing-hydrogen jet. The 2D axisymmetric multi-components N-S equations are solved by using the central scheme with artificial dissipation and the S-A turbulence model. Numerical results show that as compared to the result without ACNEE, the ACNEE has little influence on the structure of flow field, but has a considerable impact on fluid characteristics which reduces the maximum value of mass fraction of water in the flow field and increases the maximum value of mass fraction of water on solid surface, as well as the maximum surface temperature.

  8. Modeling and Control of an Ornithopter for Non-Equilibrium Maneuvers

    OpenAIRE

    Rose, Cameron Jarrel

    2015-01-01

    Flapping-winged flight is very complex, and it is difficult to efficiently model the unsteady airflow and nonlinear dynamics for online control. While steady state flight is well understood, transitions between flight regimes are not readily modeled or controlled. Maneuverability in non-equilibrium flight, which birds and insects readily exhibit in nature, is necessary to operate in the types of cluttered environments that small-scale flapping-winged robots are best suited for. The advantages...

  9. 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.

  10. 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)

  11. Reduced Order Modeling for Non-equilibrium Radiation Hydrodynamics of Base Flow and Wakes: Enabling Manned Missions to Mars

    Data.gov (United States)

    National Aeronautics and Space Administration — Understanding non-equilibrium chemical kinetics and its interaction with radiation and fluid mechanics in hypersonic flows remains one of the largest obstacles to...

  12. 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

  13. Estuarine Facies Model Revisited: Conceptual Model of Estuarine Sediment Dynamics During Non-Equilibrium Conditions

    Science.gov (United States)

    Elliott, E. A.; Rodriguez, A. B.; McKee, B. A.

    2017-12-01

    Traditional models of estuarine systems show deposition occurs primarily within the central basin. There, accommodation space is high within the deep central valley, which is below regional wave base and where current energy is presumed to reach a relative minimum, promoting direct deposition of cohesive sediment and minimizing erosion. However, these models often reflect long-term (decadal-millennial) timescales, where accumulation rates are in relative equilibrium with the rate of relative sea-level rise, and lack the resolution to capture shorter term changes in sediment deposition and erosion within the central estuary. This work presents a conceptual model for estuarine sedimentation during non-equilibrium conditions, where high-energy inputs to the system reach a relative maximum in the central basin, resulting in temporary deposition and/or remobilization over sub-annual to annual timescales. As an example, we present a case study of Core Sound, NC, a lagoonal estuarine system where the regional base-level has been reached, and sediment deposition, resuspension and bypassing is largely a result of non-equilibrium, high-energy events. Utilizing a 465 cm-long sediment core from a mini-basin located between Core Sound and the continental shelf, a 40-year sub-annual chronology was developed for the system, with sediment accumulation rates (SAR) interpolated to a monthly basis over the 40-year record. This study links erosional processes in the estuary directly with sediment flux to the continental shelf, taking advantage of the highly efficient sediment trapping capability of the mini-basin. The SAR record indicates high variation in the estuarine sediment supply, with peaks in the SAR record at a recurrence interval of 1 year (+/- 0.25). This record has been compared to historical storm influence for the area. Through this multi-decadal record, sediment flushing events occur at a much more frequent interval than previously thought (i.e. annual rather than

  14. 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

  15. Electron-Impact Excitation Cross Sections for Modeling Non-Equilibrium Gas

    Science.gov (United States)

    Huo, Winifred M.; Liu, Yen; Panesi, Marco; Munafo, Alessandro; Wray, Alan; Carbon, Duane F.

    2015-01-01

    In order to provide a database for modeling hypersonic entry in a partially ionized gas under non-equilibrium, the electron-impact excitation cross sections of atoms have been calculated using perturbation theory. The energy levels covered in the calculation are retrieved from the level list in the HyperRad code. The downstream flow-field is determined by solving a set of continuity equations for each component. The individual structure of each energy level is included. These equations are then complemented by the Euler system of equations. Finally, the radiation field is modeled by solving the radiative transfer equation.

  16. The lagRST Model: A Turbulence Model for Non-Equilibrium Flows

    Science.gov (United States)

    Lillard, Randolph P.; Oliver, A. Brandon; Olsen, Michael E.; Blaisdell, Gregory A.; Lyrintzis, Anastasios S.

    2011-01-01

    This study presents a new class of turbulence model designed for wall bounded, high Reynolds number flows with separation. The model addresses deficiencies seen in the modeling of nonequilibrium turbulent flows. These flows generally have variable adverse pressure gradients which cause the turbulent quantities to react at a finite rate to changes in the mean flow quantities. This "lag" in the response of the turbulent quantities can t be modeled by most standard turbulence models, which are designed to model equilibrium turbulent boundary layers. The model presented uses a standard 2-equation model as the baseline for turbulent equilibrium calculations, but adds transport equations to account directly for non-equilibrium effects in the Reynolds Stress Tensor (RST) that are seen in large pressure gradients involving shock waves and separation. Comparisons are made to several standard turbulence modeling validation cases, including an incompressible boundary layer (both neutral and adverse pressure gradients), an incompressible mixing layer and a transonic bump flow. In addition, a hypersonic Shock Wave Turbulent Boundary Layer Interaction with separation is assessed along with a transonic capsule flow. Results show a substantial improvement over the baseline models for transonic separated flows. The results are mixed for the SWTBLI flows assessed. Separation predictions are not as good as the baseline models, but the over prediction of the peak heat flux downstream of the reattachment shock that plagues many models is reduced.

  17. 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

  18. 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

  19. A facilitated diffusion model constrained by the probability isotherm: a pedagogical exercise in intuitive non-equilibrium thermodynamics.

    Science.gov (United States)

    Chapman, Brian

    2017-06-01

    This paper seeks to develop a more thermodynamically sound pedagogy for students of biological transport than is currently available from either of the competing schools of linear non-equilibrium thermodynamics (LNET) or Michaelis-Menten kinetics (MMK). To this end, a minimal model of facilitated diffusion was constructed comprising four reversible steps: cis- substrate binding, cis → trans bound enzyme shuttling, trans -substrate dissociation and trans → cis free enzyme shuttling. All model parameters were subject to the second law constraint of the probability isotherm, which determined the unidirectional and net rates for each step and for the overall reaction through the law of mass action. Rapid equilibration scenarios require sensitive 'tuning' of the thermodynamic binding parameters to the equilibrium substrate concentration. All non-equilibrium scenarios show sigmoidal force-flux relations, with only a minority of cases having their quasi -linear portions close to equilibrium. Few cases fulfil the expectations of MMK relating reaction rates to enzyme saturation. This new approach illuminates and extends the concept of rate-limiting steps by focusing on the free energy dissipation associated with each reaction step and thereby deducing its respective relative chemical impedance. The crucial importance of an enzyme's being thermodynamically 'tuned' to its particular task, dependent on the cis- and trans- substrate concentrations with which it deals, is consistent with the occurrence of numerous isoforms for enzymes that transport a given substrate in physiologically different circumstances. This approach to kinetic modelling, being aligned with neither MMK nor LNET, is best described as intuitive non-equilibrium thermodynamics, and is recommended as a useful adjunct to the design and interpretation of experiments in biotransport.

  20. Near-wall extension of a non-equilibrium, omega-based Reynolds stress model

    International Nuclear Information System (INIS)

    Nguyen, Tue; Behr, Marek; Reinartz, Birgit

    2011-01-01

    In this paper, the development of a new ω-based Reynolds stress model that is consistent with asymptotic analysis in the near wall region and with rapid distortion theory in homogeneous turbulence is reported. The model is based on the SSG/LRR-ω model developed by Eisfeld (2006) with three main modifications. Firstly, the near wall behaviors of the redistribution, dissipation and diffusion terms are modified according to the asymptotic analysis and a new blending function based on low Reynolds number is proposed. Secondly, an anisotropic dissipation tensor based on the Reynolds stress inhomogeneity (Jakirlic et al., 2007) is used instead of the original isotropic model. Lastly, the SSG redistribution term, which is activated far from the wall, is replaced by Speziale's non-equilibrium model (Speziale, 1998).

  1. 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.)

  2. 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

  3. Overshoot in biological systems modelled by Markov chains: a non-equilibrium dynamic phenomenon.

    Science.gov (United States)

    Jia, Chen; Qian, Minping; Jiang, Daquan

    2014-08-01

    A number of biological systems can be modelled by Markov chains. Recently, there has been an increasing concern about when biological systems modelled by Markov chains will perform a dynamic phenomenon called overshoot. In this study, the authors found that the steady-state behaviour of the system will have a great effect on the occurrence of overshoot. They showed that overshoot in general cannot occur in systems that will finally approach an equilibrium steady state. They further classified overshoot into two types, named as simple overshoot and oscillating overshoot. They showed that except for extreme cases, oscillating overshoot will occur if the system is far from equilibrium. All these results clearly show that overshoot is a non-equilibrium dynamic phenomenon with energy consumption. In addition, the main result in this study is validated with real experimental data.

  4. 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.

  5. A non-equilibrium thermodynamic model for tumor extracellular matrix with enzymatic degradation

    Science.gov (United States)

    Xue, Shi-Lei; Li, Bo; Feng, Xi-Qiao; Gao, Huajian

    2017-07-01

    The extracellular matrix (ECM) of a solid tumor not only affords scaffolding to support tumor architecture and integrity but also plays an essential role in tumor growth, invasion, metastasis, and therapeutics. In this paper, a non-equilibrium thermodynamic theory is established to study the chemo-mechanical behaviors of tumor ECM, which is modeled as a poroelastic polyelectrolyte consisting of a collagen network and proteoglycans. By using the principle of maximum energy dissipation rate, we deduce a set of governing equations for drug transport and mechanosensitive enzymatic degradation in ECM. The results reveal that osmosis is primarily responsible for the compression resistance of ECM. It is suggested that a well-designed ECM degradation can effectively modify the tumor microenvironment for improved efficiency of cancer therapy. The theoretical predictions show a good agreement with relevant experimental observations. This study aimed to deepen our understanding of tumor ECM may be conducive to novel anticancer strategies.

  6. Non-invasive estimation of dissipation from non-equilibrium fluctuations in chemical reactions.

    Science.gov (United States)

    Muy, S; Kundu, A; Lacoste, D

    2013-09-28

    We show how to extract an estimate of the entropy production from a sufficiently long time series of stationary fluctuations of chemical reactions. This method, which is based on recent work on fluctuation theorems, is direct, non-invasive, does not require any knowledge about the underlying dynamics and is applicable even when only partial information is available. We apply it to simple stochastic models of chemical reactions involving a finite number of states, and for this case, we study how the estimate of dissipation is affected by the degree of coarse-graining present in the input data.

  7. Influence of turbulent fluctuations on non-equilibrium chemical reactions in the flow

    Science.gov (United States)

    Molchanov, A. M.; Yanyshev, D. S.; Bykov, L. V.

    2017-11-01

    In chemically nonequilibrium flows the problem of calculation of sources (formation rates) in equations for chemical species is of utter importance. Formation rate of each component is a non-linear function of mixture density, temperature and concentration of species. Thus the suggestion that the mean rate may be determined via mean values of the flow parameters could lead to significant errors. One of the most accurate approaches here is utilization of probability density function (PDF). In this paper the method for constructing such PDFs is developed. The developed model was verified by comparison with the experimental data. On the example of supersonic combustion it was shown that while the overall effect on the averaged flow field is often negligible, the point of ignition can be considerably shifted up the flow.

  8. Lattice ellipsoidal statistical BGK model for thermal non-equilibrium flows

    Science.gov (United States)

    Meng, Jianping; Zhang, Yonghao; Hadjiconstantinou, Nicolas G.; Radtke, Gregg A.; Shan, Xiaowen

    2013-03-01

    A thermal lattice Boltzmann model is constructed on the basis of the ellipsoidal statistical Bhatnagar-Gross-Krook (ES-BGK) collision operator via the Hermite moment representation. The resulting lattice ES-BGK model uses a single distribution function and features an adjustable Prandtl number. Numerical simulations show that using a moderate discrete velocity set, this model can accurately recover steady and transient solutions of the ES-BGK equation in the slip-flow and early transition regimes in the small Mach number limit that is typical of microscale problems of practical interest. In the transition regime in particular, comparisons with numerical solutions of the ES-BGK model, direct Monte Carlo and low-variance deviational Monte Carlo simulations show good accuracy for values of the Knudsen number up to approximately 0.5. On the other hand, highly non-equilibrium phenomena characterized by high Mach numbers, such as viscous heating and force-driven Poiseuille flow for large values of the driving force, are more difficult to capture quantitatively in the transition regime using discretizations chosen with computational efficiency in mind such as the one used here, although improved accuracy is observed as the number of discrete velocities is increased.

  9. 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.

  10. 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)

  11. Modeling of thermodynamic non-equilibrium flows around cylinders and in channels

    Science.gov (United States)

    Sinha, Avick; Gopalakrishnan, Shiva

    2017-11-01

    Numerical simulations for two different types of flash-boiling flows, namely shear flow (flow through a de-Laval nozzle) and free shear flow (flow past a cylinder) are carried out in the present study. The Homogenous Relaxation Model (HRM) is used to model the thermodynamic non-equilibrium process. It was observed that the vaporization of the fluid stream, which was initially maintained at a sub-cooled state, originates at the nozzle throat. This is because the fluid accelerates at the vena-contracta and subsequently the pressure falls below the saturation vapor pressure, generating a two-phase mixture in the diverging section of the nozzle. The mass flow rate at the nozzle was found to decrease with the increase in fluid inlet temperature. A similar phenomenon also occurs for the free shear case due to boundary layer separation, causing a drop in pressure behind the cylinder. The mass fraction of vapor is maximum at rear end of the cylinder, where the size of the wake is highest. As the back pressure is reduced, severe flashing behavior was observed. The numerical simulations were validated against available experimental data. The authors gratefully acknowledge funding from the public-private partnership between DST, Confederation of Indian Industry and General Electric Pvt. Ltd.

  12. Electrical characteristics of TIG arcs in argon from non-equilibrium modelling and experiment

    Science.gov (United States)

    Baeva, Margarita; Uhrlandt, Dirk; Siewert, Erwan

    2016-09-01

    Electric arcs are widely used in industrial processes so that a thorough understanding of the arc characteristics is highly important to industrial research and development. TIG welding arcs operated with pointed electrodes made of tungsten, doped with cerium oxide, have been studied in order to analyze in detail the electric field and the arc voltage. Newly developed non-equilibrium model of the arc is based on a complete diffusion treatment of particle fluxes, a generalized form of Ohm's law, and boundary conditions accounting for the space-charge sheaths within the magneto-hydrodynamic approach. Experiments have been carried out for electric currents in the range 5-200 A. The electric arc has been initiated between a WC20 cathode and a water-cooled copper plate placed 0.8 mm from each other. The arc length has been continuously increased by 0.1 mm up to 15 mm and the arc voltage has been simultaneously recorded. Modelling and experimental results will be presented and discussed.

  13. 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.

  14. A non-equilibrium thermodynamics model of reconstituted Ca(2+)-ATPase.

    Science.gov (United States)

    Waldeck, A R; van Dam, K; Berden, J; Kuchel, P W

    1998-01-01

    A non-equilibrium thermodynamics (NET) model describing the action of completely coupled or 'slipping' reconstituted Ca(2+)-ATPase is presented. Variation of the coupling stoichiometries with the magnitude of the electrochemical gradients, as the ATPase hydrolyzes ATP, is an indication of molecular slip. However, the Ca2+ and H+ membrane-leak conductances may also be a function of their respective gradients. Such non-ohmic leak typically yields 'flow-force' relationships that are similar to those that are obtained when the pump slips; hence, caution needs to be exercised when interpreting data of Ca(2+)-ATPase-mediated fluxes that display a non-linear dependence on the electrochemical proton (delta mu H) and/or calcium gradients (delta mu Ca). To address this issue, three experimentally verifiable relationships differentiating between membrane leak and enzymic slip were derived. First, by measuring delta mu H as a function of the rate of ATP hydrolysis by the enzyme. Second, by measuring the overall 'efficiency' of the pump as a function of delta mu H. Third, by measuring the proton ejection rate by the pump as a function of its ATP hydrolysis rate.

  15. 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.

  16. A model for non-equilibrium, non-homogeneous two-phase critical flow

    International Nuclear Information System (INIS)

    Bassel, Wageeh Sidrak; Ting, Daniel Kao Sun

    1999-01-01

    Critical two phase flow is a very important phenomena in nuclear reactor technology for the analysis of loss of coolant accident. Several recent papers, Lee and Shrock (1990), Dagan (1993) and Downar (1996) , among others, treat the phenomena using complex models which require heuristic parameters such as relaxation constants or interfacial transfer models. In this paper a mathematical model for one dimensional non equilibrium and non homogeneous two phase flow in constant area duct is developed. The model is constituted of three conservation equations type mass ,momentum and energy. Two important variables are defined in the model: equilibrium constant in the energy equation and the impulse function in the momentum equation. In the energy equation, the enthalpy of the liquid phase is determined by a linear interpolation function between the liquid phase enthalpy at inlet condition and the saturated liquid enthalpy at local pressure. The interpolation coefficient is the equilibrium constant. The momentum equation is expressed in terms of the impulse function. It is considered that there is slip between the liquid and vapor phases, the liquid phase is in metastable state and the vapor phase is in saturated stable state. The model is not heuristic in nature and does not require complex interface transfer models. It is proved numerically that for the critical condition the partial derivative of two phase pressure drop with respect to the local pressure or to phase velocity must be zero.This criteria is demonstrated by numerical examples. The experimental work of Fauske (1962) and Jeandey (1982) were analyzed resulting in estimated numerical values for important parameters like slip ratio, equilibrium constant and two phase frictional drop. (author)

  17. Non-equilibrium thermochemical heat storage in porous media: Part 1 – Conceptual model

    International Nuclear Information System (INIS)

    Nagel, T.; Shao, H.; Singh, A.K.; Watanabe, N.; Roßkopf, C.; Linder, M.; Wörner, A.; Kolditz, O.

    2013-01-01

    Thermochemical energy storage can play an important role in the establishment of a reliable renewable energy supply and can increase the efficiency of industrial processes. The application of directly permeated reactive beds leads to strongly coupled mass and heat transport processes that also determine reaction kinetics. To advance this technology beyond the laboratory stage requires a thorough theoretical understanding of the multiphysics phenomena and their quantification on a scale relevant to engineering analyses. Here, the theoretical derivation of a macroscopic model for multicomponent compressible gas flow through a porous solid is presented along with its finite element implementation where solid–gas reactions occur and both phases have individual temperature fields. The model is embedded in the Theory of Porous Media and the derivation is based on the evaluation of the Clausius–Duhem inequality. Special emphasis is placed on the interphase coupling via mass, momentum and energy interaction terms and their effects are partially illustrated using numerical examples. Novel features of the implementation of the described model are verified via comparisons to analytical solutions. The specification, validation and application of the full model to a calcium hydroxide/calcium oxide based thermochemical storage system are the subject of part 2 of this study. - Highlights: • Rigorous application of the Theory of Porous Media and the 2nd law of thermodynamics. • Thermodynamically consistent model for thermochemical heat storage systems. • Multicomponent gas; modified Fick's and Darcy's law; thermal non-equilibrium; solid–gas reactions. • Clear distinction between source and production terms. • Open source finite element implementation and benchmarks

  18. 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.

  19. A non-equilibrium phase transition in a dissipative forest model

    International Nuclear Information System (INIS)

    Messer, Joachim A.

    2009-01-01

    The shape of the biostress force for a stressed Lotka-Volterra network is for the first time derived from Lindblad's dissipative dynamics. Numerical solutions for stressed prey-predator systems with limited resources show a threshold. A non-equilibrium phase transition to a phase with ecosystem dying after a few enforced oscillations (waldsterben phase) occurs.

  20. On radial stationary solutions to a model of non-equilibrium growth

    Czech Academy of Sciences Publication Activity Database

    Escudero, C.; Hakl, Robert; Peral, I.; Torres, P.J.

    2013-01-01

    Roč. 24, č. 3 (2013), s. 437-453 ISSN 0956-7925 Institutional support: RVO:67985840 Keywords : non-equilibrium growth * radial solutions * variational methods Subject RIV: BA - General Mathematics Impact factor: 1.081, year: 2013 http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=8897362

  1. Acceptability of inversely-modelled parameters for non-equilibrium sorption of pesticides in soil

    NARCIS (Netherlands)

    Horst, ter M.M.S.; Boesten, J.J.T.I.; Beinum, van W.; Beulke, S.

    2013-01-01

    Simulation of the increase of sorption in time is one of the options in higher tiers of pesticide regulatory leaching assessments to obtain more realistic leaching estimates. Therefore, accurate estimates of non-equilibrium sorption parameters are required as input for the pesticide leaching

  2. 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

  3. 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)

  4. A coupled implicit method for chemical non-equilibrium flows at all speeds

    Science.gov (United States)

    Shuen, Jian-Shun; Chen, Kuo-Huey; Choi, Yunho

    1993-01-01

    The present time-accurate coupled-solution procedure addresses the chemical nonequilibrium Navier-Stokes equations over a wide Mach-number range uses, in conjunction with the strong conservation form of the governing equations, five unknown primitive variables. The numerical tests undertaken address steady convergent-divergent nozzle flows with air dissociation/recombination, dump combustor flows with n-pentane/air chemistry, and unsteady nonreacting cavity flows.

  5. A numerical model of non-equilibrium thermal plasmas. I. Transport properties

    Science.gov (United States)

    Zhang, Xiao-Ning; Li, He-Ping; Murphy, Anthony B.; Xia, Wei-Dong

    2013-03-01

    A self-consistent and complete numerical model for investigating the fundamental processes in a non-equilibrium thermal plasma system consists of the governing equations and the corresponding physical properties of the plasmas. In this paper, a new kinetic theory of the transport properties of two-temperature (2-T) plasmas, based on the solution of the Boltzmann equation using a modified Chapman-Enskog method, is presented. This work is motivated by the large discrepancies between the theories for the calculation of the transport properties of 2-T plasmas proposed by different authors in previous publications. In the present paper, the coupling between electrons and heavy species is taken into account, but reasonable simplifications are adopted, based on the physical fact that me/mh ≪ 1, where me and mh are, respectively, the masses of electrons and heavy species. A new set of formulas for the transport coefficients of 2-T plasmas is obtained. The new theory has important physical and practical advantages over previous approaches. In particular, the diffusion coefficients are complete and satisfy the mass conversation law due to the consideration of the coupling between electrons and heavy species. Moreover, this essential requirement is satisfied without increasing the complexity of the transport coefficient formulas. Expressions for the 2-T combined diffusion coefficients are obtained. The expressions for the transport coefficients can be reduced to the corresponding well-established expressions for plasmas in local thermodynamic equilibrium for the case in which the electron and heavy-species temperatures are equal.

  6. A numerical model of non-equilibrium thermal plasmas. I. Transport properties

    Energy Technology Data Exchange (ETDEWEB)

    Zhang XiaoNing; Xia WeiDong [Department of Thermal Science and Energy Engineering, University of Science and Technology of China, Hefei, Anhui Province 230026 (China); Li HePing [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Murphy, Anthony B. [CSIRO Materials Science and Engineering, PO Box 218, Lindfield NSW 2070 (Australia)

    2013-03-15

    A self-consistent and complete numerical model for investigating the fundamental processes in a non-equilibrium thermal plasma system consists of the governing equations and the corresponding physical properties of the plasmas. In this paper, a new kinetic theory of the transport properties of two-temperature (2-T) plasmas, based on the solution of the Boltzmann equation using a modified Chapman-Enskog method, is presented. This work is motivated by the large discrepancies between the theories for the calculation of the transport properties of 2-T plasmas proposed by different authors in previous publications. In the present paper, the coupling between electrons and heavy species is taken into account, but reasonable simplifications are adopted, based on the physical fact that m{sub e}/m{sub h} Much-Less-Than 1, where m{sub e} and m{sub h} are, respectively, the masses of electrons and heavy species. A new set of formulas for the transport coefficients of 2-T plasmas is obtained. The new theory has important physical and practical advantages over previous approaches. In particular, the diffusion coefficients are complete and satisfy the mass conversation law due to the consideration of the coupling between electrons and heavy species. Moreover, this essential requirement is satisfied without increasing the complexity of the transport coefficient formulas. Expressions for the 2-T combined diffusion coefficients are obtained. The expressions for the transport coefficients can be reduced to the corresponding well-established expressions for plasmas in local thermodynamic equilibrium for the case in which the electron and heavy-species temperatures are equal.

  7. Ordering phenomena and non-equilibrium properties of lattice gas models

    International Nuclear Information System (INIS)

    Fiig, T.

    1994-03-01

    This report falls within the general field of ordering processes and non-equilibrium properties of lattice gas models. The theory of diffuse scattering of lattice gas models originating from a random distribution of clusters is considered. We obtain relations between the diffuse part of the structure factor S dif (q), the correlation function C(r), and the size distribution of clusters D(n). For a number of distributions we calculate S dif (q) exactly in one dimension, and discuss the possibility for a Lorentzian and a Lorentzian square lineshape to arise. We discuss the two- and three-dimensional oxygen ordering processes in the high T c superconductor YBa 2 Cu 3 O 6+x based on a simple anisotropic lattice gas model. We calculate the structural phase diagram by Monte Carlo simulation and compared the results with experimental data. The structure factor of the oxygen ordering properties has been calculated in both two and three dimensions by Monte Carlo simulation. We report on results obtained from large scale computations on the Connection Machine, which are in excellent agreement with recent neutron diffraction data. In addition we consider the effect of the diffusive motion of metal-ion dopants on the oxygen ordering properties on YBa 2 Cu 3 O 6+x . The stationary properties of metastability in long-range interaction models are studied by application of a constrained transfer matrix (CTM) formalism. The model considered, which exhibits several metastable states, is an extension of the Blume Capel model to include weak long-range interactions. We show, that the decay rate of the metastable states is closely related to the imaginary part of the equilibrium free-energy density obtained from the CTM formalism. We discuss a class of lattice gas model for dissipative transport in the framework of a Langevin description, which is capable of producing power law spectra for the density fluctuations. We compare with numerical results obtained from simulations of a

  8. Interface model conditions for a non-equilibrium heat transfer model for conjugate fluid/porous/solid domains

    International Nuclear Information System (INIS)

    Betchen, L.J.; Straatman, A.G.

    2005-01-01

    A mathematical and numerical model for the treatment of conjugate fluid flow and heat transfer problems in domains containing pure fluid, porous, and pure solid regions has been developed. The model is general and physically reasoned, and allows for local thermal non-equilibrium in the porous region. The model is developed for implementation on a simple collocated finite volume grid. Of particular novelty are the conditions implemented at the interfaces between porous regions, and those containing a pure solid or pure fluid. The model is validated by simulation of a three-dimensional porous plug problem for which experimental results are available. (author)

  9. 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...

  10. 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.

  11. The non-equilibrium statistical mechanics of a simple geophysical fluid dynamics model

    Science.gov (United States)

    Verkley, Wim; Severijns, Camiel

    2014-05-01

    Lorenz [1] has devised a dynamical system that has proved to be very useful as a benchmark system in geophysical fluid dynamics. The system in its simplest form consists of a periodic array of variables that can be associated with an atmospheric field on a latitude circle. The system is driven by a constant forcing, is damped by linear friction and has a simple advection term that causes the model to behave chaotically if the forcing is large enough. Our aim is to predict the statistics of Lorenz' model on the basis of a given average value of its total energy - obtained from a numerical integration - and the assumption of statistical stationarity. Our method is the principle of maximum entropy [2] which in this case reads: the information entropy of the system's probability density function shall be maximal under the constraints of normalization, a given value of the average total energy and statistical stationarity. Statistical stationarity is incorporated approximately by using `stationarity constraints', i.e., by requiring that the average first and possibly higher-order time-derivatives of the energy are zero in the maximization of entropy. The analysis [3] reveals that, if the first stationarity constraint is used, the resulting probability density function rather accurately reproduces the statistics of the individual variables. If the second stationarity constraint is used as well, the correlations between the variables are also reproduced quite adequately. The method can be generalized straightforwardly and holds the promise of a viable non-equilibrium statistical mechanics of the forced-dissipative systems of geophysical fluid dynamics. [1] E.N. Lorenz, 1996: Predictability - A problem partly solved, in Proc. Seminar on Predictability (ECMWF, Reading, Berkshire, UK), Vol. 1, pp. 1-18. [2] E.T. Jaynes, 2003: Probability Theory - The Logic of Science (Cambridge University Press, Cambridge). [3] W.T.M. Verkley and C.A. Severijns, 2014: The maximum entropy

  12. A framework for modelling gene regulation which accommodates non-equilibrium mechanisms.

    Science.gov (United States)

    Ahsendorf, Tobias; Wong, Felix; Eils, Roland; Gunawardena, Jeremy

    2014-12-05

    Gene regulation has, for the most part, been quantitatively analysed by assuming that regulatory mechanisms operate at thermodynamic equilibrium. This formalism was originally developed to analyse the binding and unbinding of transcription factors from naked DNA in eubacteria. Although widely used, it has made it difficult to understand the role of energy-dissipating, epigenetic mechanisms, such as DNA methylation, nucleosome remodelling and post-translational modification of histones and co-regulators, which act together with transcription factors to regulate gene expression in eukaryotes. Here, we introduce a graph-based framework that can accommodate non-equilibrium mechanisms. A gene-regulatory system is described as a graph, which specifies the DNA microstates (vertices), the transitions between microstates (edges) and the transition rates (edge labels). The graph yields a stochastic master equation for how microstate probabilities change over time. We show that this framework has broad scope by providing new insights into three very different ad hoc models, of steroid-hormone responsive genes, of inherently bounded chromatin domains and of the yeast PHO5 gene. We find, moreover, surprising complexity in the regulation of PHO5, which has not yet been experimentally explored, and we show that this complexity is an inherent feature of being away from equilibrium. At equilibrium, microstate probabilities do not depend on how a microstate is reached but, away from equilibrium, each path to a microstate can contribute to its steady-state probability. Systems that are far from equilibrium thereby become dependent on history and the resulting complexity is a fundamental challenge. To begin addressing this, we introduce a graph-based concept of independence, which can be applied to sub-systems that are far from equilibrium, and prove that history-dependent complexity can be circumvented when sub-systems operate independently. As epigenomic data become increasingly

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. Approximate method of calculation of non-equilibrium flow parameters of chemically reacting nitrogen tetroxide in the variable cross-section channels with energy exchange

    International Nuclear Information System (INIS)

    Bazhin, M.A.; Fedosenko, G.Eh.; Shiryaeva, N.M.; Mal'ko, M.V.

    1986-01-01

    It is shown that adiabatic non-equilibrium chemically reacting gas flow with energy exchange in a variable cross-section channel may be subdivided into five possible types: 1) quasi-equilibrium flow; 2) flow in the linear region of deviation from equilibrium state; 3) quasi-frozen flow; 4) flow in the linear region of deviation from frozen state; 5) non-equilibrium flow. Criteria of quasi-equilibrium and quazi-frozen flows, including factors of external action of chemically reacting gas on flow, allow to obtain simple but sufficiently reliable approximate method of calculation of flow parameters. The considered method for solving the problem of chemically reacting nitrogen tetroxide in the variable cross-section channel with energy exchange can be used for evaluation of chemical reaction kinetics on the flow parameter in the stages of axial-flow and radial-flow turbines and in another practical problems

  18. Use of the nonsteady monotonic heating method for complex determination of thermophysical properties of chemically reacting mixture in the case of non-equilibrium proceeding of the chemical reaction

    International Nuclear Information System (INIS)

    Serebryanyj, G.Z.

    1984-01-01

    Theoretical analysis is made for the monotonic heating method as applied for complex determination of thermophysical properties of chemically reacting gases. The possibility is shown of simultaneous determination of frozen and equilibrium heat capacity, frozen and equilibrium heat conduction provided non-equilibrium occuring of the reaction in the wide range of temperatures and pressures. The monotonic heating method can be used for complex determination of thermophysical properties of chemically reacting systems in case of non-equilibrium proceeding of the chemical reaction

  19. 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.

  20. 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

  1. Noise-Induced Modulation of the Relaxation Kinetics around a Non-Equilibrium Steady State of Non-Linear Chemical Reaction Networks

    OpenAIRE

    Ramaswamy, Rajesh; Sbalzarini, Ivo F; González-Segredo, Nélido

    2011-01-01

    Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confi...

  2. Non-equilibrium phase transitions

    CERN Document Server

    Henkel, Malte; Lübeck, Sven

    2009-01-01

    This book describes two main classes of non-equilibrium phase-transitions: (a) static and dynamics of transitions into an absorbing state, and (b) dynamical scaling in far-from-equilibrium relaxation behaviour and ageing. The first volume begins with an introductory chapter which recalls the main concepts of phase-transitions, set for the convenience of the reader in an equilibrium context. The extension to non-equilibrium systems is made by using directed percolation as the main paradigm of absorbing phase transitions and in view of the richness of the known results an entire chapter is devoted to it, including a discussion of recent experimental results. Scaling theories and a large set of both numerical and analytical methods for the study of non-equilibrium phase transitions are thoroughly discussed. The techniques used for directed percolation are then extended to other universality classes and many important results on model parameters are provided for easy reference.

  3. The thermal non-equilibrium porous media modelling for CFD study of woven wire matrix of a Stirling regenerator

    International Nuclear Information System (INIS)

    Costa, S.C.; Barreno, I.; Tutar, M.; Esnaola, J.A.; Barrutia, H.

    2015-01-01

    Highlights: • A numerical procedure to derive porous media’s coefficients is proposed. • The local thermal non-equilibrium porous media model is more suitable for regenerators. • The regenerator temperature profiles can be better fitted to a logarithmic curve. • The wound woven wire matrix provides lower performance compared to stacked. • The numerical characterization methodology is useful for the multi-D Stirling engine models. - Abstract: Different numerical methods can be applied to the analysis of the flow through the Stirling engine regenerator. One growing approach is to model the regenerator as porous medium to simulate and design the full Stirling engine in three-dimensional (3-D) manner. In general, the friction resistance coefficients and heat transfer coefficient are experimentally obtained to describe the flow and thermal non-equilibrium through a porous medium. A finite volume method (FVM) based non-thermal equilibrium porous media modelling approach characterizing the fluid flow and heat transfer in a representative small detailed flow domain of the woven wire matrix is proposed here to obtain the porous media coefficients without further requirement of experimental studies. The results are considered to be equivalent to those obtained from the detailed woven wire matrix for the pressure drop and heat transfer. Once the equivalence between the models is verified, this approach is extended to model oscillating regeneration cycles through a full size regenerator porous media for two different woven wire matrix configurations of stacked and wound types. The results suggest that the numerical modelling approach proposed here can be applied with confidence to model the regenerator as a porous media in the multi-dimensional (multi-D) simulations of Stirling engines

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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)...

  9. Theory and Modelling of Ultrafast X-ray Imaging of Dynamical Non-equilibrium Systems

    DEFF Research Database (Denmark)

    Lorenz, Ulf

    Over the next few years, a new generation of x-ray sources is going online. These freeelectron lasers will provide extremely bright subpicosecond x-ray pulses. Traditionally, x-ray diraction has the advantage of directly determining the atomic positions within a sample. With these new machines......, it becomes feasible to exploit this concept for ultrafast processes; in eect, we can study chemical reactions as they occur. This thesis deals with theoretical aspect of ultrafast time-resolved x-ray diraction (TRXD).We derive general formulas for calculating the diraction signal that are closely related...

  10. Systematic validation of non-equilibrium thermochemical models using Bayesian inference

    KAUST Repository

    Miki, Kenji

    2015-10-01

    © 2015 Elsevier Inc. The validation process proposed by Babuška et al. [1] is applied to thermochemical models describing post-shock flow conditions. In this validation approach, experimental data is involved only in the calibration of the models, and the decision process is based on quantities of interest (QoIs) predicted on scenarios that are not necessarily amenable experimentally. Moreover, uncertainties present in the experimental data, as well as those resulting from an incomplete physical model description, are propagated to the QoIs. We investigate four commonly used thermochemical models: a one-temperature model (which assumes thermal equilibrium among all inner modes), and two-temperature models developed by Macheret et al. [2], Marrone and Treanor [3], and Park [4]. Up to 16 uncertain parameters are estimated using Bayesian updating based on the latest absolute volumetric radiance data collected at the Electric Arc Shock Tube (EAST) installed inside the NASA Ames Research Center. Following the solution of the inverse problems, the forward problems are solved in order to predict the radiative heat flux, QoI, and examine the validity of these models. Our results show that all four models are invalid, but for different reasons: the one-temperature model simply fails to reproduce the data while the two-temperature models exhibit unacceptably large uncertainties in the QoI predictions.

  11. 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)

  12. Abnormal grain growth: a non-equilibrium thermodynamic model for multi-grain binary systems

    Czech Academy of Sciences Publication Activity Database

    Svoboda, Jiří; Fischer, F. D.

    2014-01-01

    Roč. 22, č. 1 (2014), Art . No. 015013 ISSN 0965-0393 Institutional support: RVO:68081723 Keywords : grain boundary segregation * abnormal grain growth * theory * modelling * solute drag Subject RIV: BJ - Thermodynamics Impact factor: 2.167, year: 2014

  13. Equilibrium and non-equilibrium concepts in forest genetic modelling: population- and individually-based approaches

    OpenAIRE

    Kramer, Koen; van der Werf, D. C.

    2010-01-01

    The environment is changing and so are forests, in their functioning, in species composition, and in the species’ genetic composition. Many empirical and process-based models exist to support forest management. However, most of these models do not consider the impact of environmental changes and forest management on genetic diversity nor on the rate of adaptation of critical plant processes. How genetic diversity and rates of adaptation depend on management actions is a crucial next step in m...

  14. 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

  15. Damage spreading for one-dimensional, non-equilibrium models with parity conserving phase transitions

    CERN Document Server

    Ódor, G; Odor, Geza; Menyhard, Nora

    1998-01-01

    The damage spreading (DS) transitions of two one-dimensional stochastic cellular automata suggested by Grassberger (A and B) and the kinetic Ising model of Menyhárd (NEKIM) have been investigated on the level of kinks and spins. On the level of spins the parity conservation is not satisfied and therefore studying these models provides a convenient tool to understand the dependence of DS properties on symmetries. For the model B the critical point and the DS transition point is well separated and directed percolation damage spreading transition universality was found for spin damage as well as for kink damage in spite of the conservation of damage variables modulo 2 in the latter case. For the A stochastic cellular automaton, and the NEKIM model the two transition points coincide with drastic effects on the damage of spin and kink variables showing different time dependent behaviours. While the kink DS transition is continuous and shows regular PC class universality, the spin damage exhibits a discontinuous p...

  16. A Non-Equilibrium Sediment Transport Model for Coastal Inlets and Navigation Channels

    Science.gov (United States)

    2011-01-01

    combined, and therefore, there is one less partial differential equation to be solved. The short-term channel infilling and migration in two laboratory...oscillatory sheet flow: Experiments and bed load modeling. Coastal Engineering, 46(1), 61-87. Exner, F. M. 1925. Uber die Wechselwirkung zwischen

  17. 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

  18. Comparison of Vibrational Relaxation Modeling for Strongly Non-Equilibrium Flows

    Science.gov (United States)

    2014-01-01

    important pro- cess in a wide range of high speed flows. High temperature shock layers that form in front of hypersonic vehicles can lead to significant...continuum flows for use in traditional Computational Fluid Dynamics ( CFD ) and non-continuum flows for use with rarefied flow de- scriptions, such as the...145 .98 4396 V. Summary and Conclusions The form of two vibrational relaxation models that are commonly used in DSMC and CFD simula- tions have been

  19. Non-equilibrium entanglement in a driven many-body spin-boson model

    Energy Technology Data Exchange (ETDEWEB)

    Bastidas, Victor M; Reina, John H [Universidad del Valle, Departamento de Fisica, A. A. 25360, Cali (Colombia); Brandes, Tobias, E-mail: vicmabas@univalle.edu.c, E-mail: j.reina-estupinan@physics.ox.ac.u [Institut fuer Theoretische Physik, Technische Universitaet Berlin, Hardenbergstr. 36, 10623 Berlin (Germany)

    2009-05-01

    We study the entanglement dynamics in the externally-driven single-mode Dicke model in the thermodynamic limit, when the field is in resonance with the atoms. We compute the correlations in the atoms-field ground state by means of the density operator that represents the pure state of the universe and the reduced density operator for the atoms, which results from taking the partial trace over the field coordinates. As a measure of bipartite entanglement, we calculate the linear entropy, from which we analyze the entanglement dynamics. In particular, we found a strong relation between the stability of the dynamical parameters and the reported entanglement.

  20. An upwind, kinetic flux-vector splitting method for flows in chemical and thermal non-equilibrium

    Science.gov (United States)

    Eppard, W. M.; Grossman, B.

    1993-01-01

    We have developed new upwind kinetic difference schemes for flows with non-equilibrium thermodynamics and chemistry. These schemes are derived from the Boltzmann equation with the resulting Euler schemes developed as moments of the discretized Boltzmann scheme with a locally Maxwellian velocity distribution. Splitting the velocity distribution at the Boltzmann level is seen to result in a flux-split Euler scheme and is called Kinetic Flux Vector Splitting (KFVS). Extensions to flows with finite-rate chemistry and vibrational relaxation is accomplished utilizing nonequilibrium kinetic theory. Computational examples are presented comparing KFVS with the schemes of Van Leer and Roe for a quasi-one-dimensional flow through a supersonic diffuser, inviscid flow through two-dimensional inlet, and viscous flow over a cone at zero angle-of-attack. Calculations are also shown for the transonic flow over a bump in a channel and the transonic flow over an NACA 0012 airfoil. The results show that even though the KFVS scheme is a Riemann solver at the kinetic level, its behavior at the Euler level is more similar to the existing flux-vector splitting algorithms than to the flux-difference splitting scheme of Roe.

  1. Spectral-Lagrangian methods for collisional models of non-equilibrium statistical states

    International Nuclear Information System (INIS)

    Gamba, Irene M.; Tharkabhushanam, Sri Harsha

    2009-01-01

    We propose a new spectral Lagrangian based deterministic solver for the non-linear Boltzmann transport equation (BTE) in d-dimensions for variable hard sphere (VHS) collision kernels with conservative or non-conservative binary interactions. The method is based on symmetries of the Fourier transform of the collision integral, where the complexity in its computation is reduced to a separate integral over the unit sphere S d-1 . The conservation of moments is enforced by Lagrangian constraints. The resulting scheme, implemented in free space, is very versatile and adjusts in a very simple manner to several cases that involve energy dissipation due to local micro-reversibility (inelastic interactions) or elastic models of slowing down process. Our simulations are benchmarked with available exact self-similar solutions, exact moment equations and analytical estimates for the homogeneous Boltzmann equation, both for elastic and inelastic VHS interactions. Benchmarking of the simulations involves the selection of a time self-similar rescaling of the numerical distribution function which is performed using the continuous spectrum of the equation for Maxwell molecules as studied first in Bobylev et al. [A.V. Bobylev, C. Cercignani, G. Toscani, Proof of an asymptotic property of self-similar solutions of the Boltzmann equation for granular materials, Journal of Statistical Physics 111 (2003) 403-417] and generalized to a wide range of related models in Bobylev et al. [A.V. Bobylev, C. Cercignani, I.M. Gamba, On the self-similar asymptotics for generalized non-linear kinetic Maxwell models, Communication in Mathematical Physics, in press. URL: ( )]. The method also produces accurate results in the case of inelastic diffusive Boltzmann equations for hard spheres (inelastic collisions under thermal bath), where overpopulated non-Gaussian exponential tails have been conjectured in computations by stochastic methods [T.V. Noije, M. Ernst, Velocity distributions in homogeneously

  2. Abnormal grain growth: a non-equilibrium thermodynamic model for multi-grain binary systems

    International Nuclear Information System (INIS)

    Svoboda, J; Fischer, F D

    2014-01-01

    Abnormal grain growth as the abrupt growth of a group of the largest grains in a multi-grain system is treated within the context of unequal retardation of grain growth due to the segregation of solute atoms from the bulk of the grains into the grain boundaries. During grain boundary migration, the segregated solute atoms are dragged under a small driving force or left behind the migrating grain boundary under a large driving force. Thus, the solute atoms in the grain boundaries of large grains, exhibiting a large driving force, can be released from the grain boundary. The mobility of these grain boundaries becomes significantly higher and abnormal grain growth is spontaneously provoked. The mean-field model presented here assumes that each grain is described by its grain radius and by its individual segregation parameter. The thermodynamic extremal principle is engaged to obtain explicit evolution equations for the radius and segregation parameter of each grain. Simulations of grain growth kinetics for various conditions of segregation with the same initial setting (100 000 grains with a given radius distribution) are presented. Depending on the diffusion coefficients of the solute in the grain boundaries, abnormal grain growth may be strongly or marginally pronounced. Solute segregation and drag can also significantly contribute to the stabilization of the grain structure. Qualitative agreement with several experimental results is reported. (paper)

  3. Toward a comprehensive UV laser ablation modeling of multicomponent materials—A non-equilibrium investigation on titanium carbide

    Science.gov (United States)

    Ait Oumeziane, Amina; Parisse, Jean-Denis

    2018-05-01

    Titanium carbide (TiC) coatings of great quality can be produced using nanosecond pulsed laser deposition (PLD). Because the deposition rate and the transfer of the target stoichiometry depend strongly on the laser-target/laser-plasma interaction as well as the composition of the laser induced plume, investigating the ruling fundamental mechanisms behind the material ablation and the plasma evolution in the background environment under PLD conditions is essential. This work, which extends previous investigations dedicated to the study of nanosecond laser ablation of pure target materials, is a first step toward a comprehensive non-equilibrium model of multicomponent ones. A laser-material interaction model coupled to a laser-plasma interaction one is presented. A UV 20 ns KrF (248 nm) laser pulse is considered. Ablation depths, plasma ignition thresholds, and shielding rates have been calculated for a wide range of laser beam fluences. A comparison of TiC behavior with pure titanium material under the same conditions is made. Plasma characteristics such as temperature and composition have been investigated. An overall correlation between the various results is presented.

  4. 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.

  5. 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

  6. The development of flux-split algorithms for flows with non-equilibrium thermodynamics and chemical reactions

    Science.gov (United States)

    Grossman, B.; Cinella, P.

    1988-01-01

    A finite-volume method for the numerical computation of flows with nonequilibrium thermodynamics and chemistry is presented. A thermodynamic model is described which simplifies the coupling between the chemistry and thermodynamics and also results in the retention of the homogeneity property of the Euler equations (including all the species continuity and vibrational energy conservation equations). Flux-splitting procedures are developed for the fully coupled equations involving fluid dynamics, chemical production and thermodynamic relaxation processes. New forms of flux-vector split and flux-difference split algorithms are embodied in a fully coupled, implicit, large-block structure, including all the species conservation and energy production equations. Several numerical examples are presented, including high-temperature shock tube and nozzle flows. The methodology is compared to other existing techniques, including spectral and central-differenced procedures, and favorable comparisons are shown regarding accuracy, shock-capturing and convergence rates.

  7. Noise-induced modulation of the relaxation kinetics around a non-equilibrium steady state of non-linear chemical reaction networks.

    Directory of Open Access Journals (Sweden)

    Rajesh Ramaswamy

    2011-01-01

    Full Text Available Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confinement increases the lifetimes of all species that are involved in any non-linear reaction as a reactant. Burst monotonically increases or decreases lifetimes. Competition between burst-induced and confinement-induced modulation may hence lead to a non-monotonic modulation. We quantify lifetime as the integral of the time autocorrelation function (ACF of concentration fluctuations around a non-equilibrium steady state of the reaction network. Furthermore, we look at the first and second derivatives of the ACF, each of which is affected in opposite ways by burst and confinement. This allows discriminating between these two noise sources. We analytically derive the ACF from the linear Fokker-Planck approximation of the chemical master equation in order to establish a baseline for the burst-induced modulation at low confinement. Effects of higher confinement are then studied using a partial-propensity stochastic simulation algorithm. The results presented here may help understand the mechanisms that deviate stochastic kinetics from its deterministic counterpart. In addition, they may be instrumental when using fluorescence-lifetime imaging microscopy (FLIM or fluorescence-correlation spectroscopy (FCS to measure confinement and burst in systems with known reaction rates, or, alternatively, to correct for the effects of confinement and burst when experimentally measuring reaction rates.

  8. Noise-induced modulation of the relaxation kinetics around a non-equilibrium steady state of non-linear chemical reaction networks.

    Science.gov (United States)

    Ramaswamy, Rajesh; Sbalzarini, Ivo F; González-Segredo, Nélido

    2011-01-28

    Stochastic effects from correlated noise non-trivially modulate the kinetics of non-linear chemical reaction networks. This is especially important in systems where reactions are confined to small volumes and reactants are delivered in bursts. We characterise how the two noise sources confinement and burst modulate the relaxation kinetics of a non-linear reaction network around a non-equilibrium steady state. We find that the lifetimes of species change with burst input and confinement. Confinement increases the lifetimes of all species that are involved in any non-linear reaction as a reactant. Burst monotonically increases or decreases lifetimes. Competition between burst-induced and confinement-induced modulation may hence lead to a non-monotonic modulation. We quantify lifetime as the integral of the time autocorrelation function (ACF) of concentration fluctuations around a non-equilibrium steady state of the reaction network. Furthermore, we look at the first and second derivatives of the ACF, each of which is affected in opposite ways by burst and confinement. This allows discriminating between these two noise sources. We analytically derive the ACF from the linear Fokker-Planck approximation of the chemical master equation in order to establish a baseline for the burst-induced modulation at low confinement. Effects of higher confinement are then studied using a partial-propensity stochastic simulation algorithm. The results presented here may help understand the mechanisms that deviate stochastic kinetics from its deterministic counterpart. In addition, they may be instrumental when using fluorescence-lifetime imaging microscopy (FLIM) or fluorescence-correlation spectroscopy (FCS) to measure confinement and burst in systems with known reaction rates, or, alternatively, to correct for the effects of confinement and burst when experimentally measuring reaction rates.

  9. Non-equilibrium modeling of UV laser induced plasma on a copper target in the presence of Cu{sup 2+}

    Energy Technology Data Exchange (ETDEWEB)

    Ait Oumeziane, Amina, E-mail: a.aitoumeziane@gmail.com; Liani, Bachir [Laboratoire de Physique Théorique, Abou Beker Blekaid University (Algeria); Parisse, Jean-Denis [IUSTI UMR CNRS 7343, Aix-Marseille University (France); French Air School, Salon de Provence (France)

    2016-03-15

    This work is a contribution to the understanding of UV laser ablation of a copper sample in the presence of Cu{sup 2+} species as well as electronic non-equilibrium in the laser induced plasma. This particular study extends a previous paper and develops a 1D hydrodynamic model to describe the behavior of the laser induced plume, including the thermal non-equilibrium between electrons and heavy particles. Incorporating the formation of doubly charged ions (Cu{sup 2+}) in such an approach has not been considered previously. We evaluate the effect of the presence of doubly ionized species on the characteristics of the plume, i.e., temperature, pressure, and expansion velocity, and on the material itself by evaluating the ablation depth and plasma shielding effects. This study evaluates the effects of the doubly charged species using a non-equilibrium hydrodynamic approach which comprises a contribution to the understanding of the governing processes of the interaction of ultraviolet nanosecond laser pulses with metals and the parameter optimization depending on the intended application.

  10. 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

  11. A numerical study of EGS heat extraction process based on a thermal non-equilibrium model for heat transfer in subsurface porous heat reservoir

    Science.gov (United States)

    Chen, Jiliang; Jiang, Fangming

    2016-02-01

    With a previously developed numerical model, we perform a detailed study of the heat extraction process in enhanced or engineered geothermal system (EGS). This model takes the EGS subsurface heat reservoir as an equivalent porous medium while it considers local thermal non-equilibrium between the rock matrix and the fluid flowing in the fractured rock mass. The application of local thermal non-equilibrium model highlights the temperature-difference heat exchange process occurring in EGS reservoirs, enabling a better understanding of the involved heat extraction process. The simulation results unravel the mechanism of preferential flow or short-circuit flow forming in homogeneously fractured reservoirs of different permeability values. EGS performance, e.g. production temperature and lifetime, is found to be tightly related to the flow pattern in the reservoir. Thermal compensation from rocks surrounding the reservoir contributes little heat to the heat transmission fluid if the operation time of an EGS is shorter than 15 years. We find as well the local thermal equilibrium model generally overestimates EGS performance and for an EGS with better heat exchange conditions in the heat reservoir, the heat extraction process acts more like the local thermal equilibrium process.

  12. 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...

  13. 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.

  14. 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.

  15. Non-equilibrium Modeling of the Fe XVII 3C/3D Line Ratio in an Intense X-Ray Free-Electron Laser Excited Plasma

    Science.gov (United States)

    Loch, S. D.; Ballance, C. P.; Li, Y.; Fogle, M.; Fontes, C. J.

    2015-03-01

    Recent measurements using an X-ray Free Electron Laser (XFEL) and an Electron Beam Ion Trap at the Linac Coherent Light Source facility highlighted large discrepancies between the observed and theoretical values for the Fe xvii 3C/3D line intensity ratio. This result raised the question of whether the theoretical oscillator strengths may be significantly in error, due to insufficiencies in the atomic structure calculations. We present time-dependent spectral modeling of this experiment and show that non-equilibrium effects can dramatically reduce the predicted 3C/3D line intensity ratio, compared with that obtained by simply taking the ratio of oscillator strengths. Once these non-equilibrium effects are accounted for, the measured line intensity ratio can be used to determine a revised value for the 3C/3D oscillator strength ratio, giving a range from 3.0 to 3.5. We also provide a framework to narrow this range further, if more precise information about the pulse parameters can be determined. We discuss the implications of the new results for the use of Fe xvii spectral features as astrophysical diagnostics and investigate the importance of time-dependent effects in interpreting XFEL-excited plasmas.

  16. Computational and theoretical modeling of pH and flow effects on the early-stage non-equilibrium self-assembly of optoelectronic peptides

    Science.gov (United States)

    Mansbach, Rachael; Ferguson, Andrew

    Self-assembling π-conjugated peptides are attractive candidates for the fabrication of bioelectronic materials possessing optoelectronic properties due to electron delocalization over the conjugated peptide groups. We present a computational and theoretical study of an experimentally-realized optoelectronic peptide that displays triggerable assembly in low pH to resolve the microscopic effects of flow and pH on the non-equilibrium morphology and kinetics of assembly. Using a combination of molecular dynamics simulations and hydrodynamic modeling, we quantify the time and length scales at which convective flows employed in directed assembly compete with microscopic diffusion to influence assembly. We also show that there is a critical pH below which aggregation proceeds irreversibly, and quantify the relationship between pH, charge density, and aggregate size. Our work provides new fundamental understanding of pH and flow of non-equilibrium π-conjugated peptide assembly, and lays the groundwork for the rational manipulation of environmental conditions and peptide chemistry to control assembly and the attendant emergent optoelectronic properties. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award # DE-SC0011847, and by the Computational Science and Engineering Fellowship from the University of Illinois at Urbana-Champaign.

  17. Model non-equilibrium molecular dynamics simulations of heat transfer from a hot gold surface to an alkylthiolate self-assembled monolayer.

    Science.gov (United States)

    Zhang, Yue; Barnes, George L; Yan, Tianying; Hase, William L

    2010-05-07

    Model non-equilibrium molecular dynamics (MD) simulations are presented of heat transfer from a hot Au {111} substrate to an alkylthiolate self-assembled monolayer (H-SAM) to assist in obtaining an atomic-level understanding of experiments by Wang et al. (Z. Wang, J. A. Carter, A. Lagutchev, Y. K. Koh, N.-H. Seong, D. G. Cahill, and D. D. Dlott, Science, 2007, 317, 787). Different models are considered to determine how they affect the heat transfer dynamics. They include temperature equilibrated (TE) and temperature gradient (TG) thermostat models for the Au(s) surface, and soft and stiff S/Au(s) models for bonding of the S-atoms to the Au(s) surface. A detailed analysis of the non-equilibrium heat transfer at the heterogeneous interface is presented. There is a short time temperature gradient within the top layers of the Au(s) surface. The S-atoms heat rapidly, much faster than do the C-atoms in the alkylthiolate chains. A high thermal conductivity in the H-SAM, perpendicular to the interface, results in nearly identical temperatures for the CH(2) and CH(3) groups versus time. Thermal-induced disorder is analyzed for the Au(s) substrate, the S/Au(s) interface and the H-SAM. Before heat transfer occurs from the hot Au(s) substrate to the H-SAM, there is disorder at the S/Au(s) interface and within the alkylthiolate chains arising from heat-induced disorder near the surface of hot Au(s). The short-time rapid heating of the S-atoms enhances this disorder. The increasing disorder of H-SAM chains with time results from both disorder at the Au/S interface and heat transfer to the H-SAM chains.

  18. 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.

  19. 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.

  20. Evaluation of spectroscopic modeling for iron ions and study on non-equilibrium ionization phenomena for solar and LHD plasmas

    International Nuclear Information System (INIS)

    Watanabe, Tetsuya; Hara, Hirohisa; Yamamoto, Norimasa; Kato, Daiji; Sakaue, Hiroyuki A.; Murakami, Izumi

    2013-01-01

    Spectroscopic observations of EUV emission lines in the transition region (TR) and the corona provide unique information on physical conditions in the outer atmosphere of the Sun. The EUV Imaging Spectrometer (EIS) on board the Hinode satellite is capable of observing, for the first time in EUV, spectra and monochromatic images of plasmas in the solar TR and corona; these plasmas could possibly be in non-ionization-equilibrium conditions. EIS observes over two-wavelength bands of 170 - 210 Å and 250 - 290 Å, with typical time-resolutions of 1 - 10 seconds. Iron line emissions emerging from these wavelengths reveal that dynamic plasma accelerations and heating take place in the solar atmosphere. On the other hand, the tracer-encapsulated-pellet (TESPEL) experiments provide spectral information of EUV emission lines from iron ions produced in the Large Helical Device (LHD). Relatively cool plasmas with electron temperatures similar to those of the solar corona can be generated by controlling the neutral beam injector (NBI) system. A time-dependent collisional radiative (CR) model for elemental iron is developed as a common tool to diagnose temperatures and densities of those plasmas in the Sun and in LHD; no systematic model yet exists for iron ions in the L- and M-shell ionization stages, which are very important for coronal plasma diagnostics. Adopting the best available theoretical calculations, as well as generating the experimental data, we improve the atomic parameters of highly charged iron ions, and these results are used to extract more accurate diagnostic information out of the EIS spectra. (author)

  1. 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.

  2. 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)

  3. Non-equilibrium phase transition

    International Nuclear Information System (INIS)

    Mottola, E.; Cooper, F.M.; Bishop, A.R.; Habib, S.; Kluger, Y.; Jensen, N.G.

    1998-01-01

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Non-equilibrium phase transitions play a central role in a very broad range of scientific areas, ranging from nuclear, particle, and astrophysics to condensed matter physics and the material and biological sciences. The aim of this project was to explore the path to a deeper and more fundamental understanding of the common physical principles underlying the complex real time dynamics of phase transitions. The main emphasis was on the development of general theoretical tools to deal with non-equilibrium processes, and of numerical methods robust enough to capture the time-evolving structures that occur in actual experimental situations. Specific applications to Laboratory multidivisional efforts in relativistic heavy-ion physics (transition to a new phase of nuclear matter consisting of a quark-gluon plasma) and layered high-temperature superconductors (critical currents and flux flow at the National High Magnetic Field Laboratory) were undertaken

  4. Open problems in non-equilibrium physics

    International Nuclear Information System (INIS)

    Kusnezov, D.

    1997-01-01

    The report contains viewgraphs on the following: approaches to non-equilibrium statistical mechanics; classical and quantum processes in chaotic environments; classical fields in non-equilibrium situations: real time dynamics at finite temperature; and phase transitions in non-equilibrium conditions

  5. Open problems in non-equilibrium physics

    Energy Technology Data Exchange (ETDEWEB)

    Kusnezov, D.

    1997-09-22

    The report contains viewgraphs on the following: approaches to non-equilibrium statistical mechanics; classical and quantum processes in chaotic environments; classical fields in non-equilibrium situations: real time dynamics at finite temperature; and phase transitions in non-equilibrium conditions.

  6. 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....

  7. A predictive analytic model for high-performance tunneling field-effect transistors approaching non-equilibrium Green's function simulations

    International Nuclear Information System (INIS)

    Salazar, Ramon B.; Appenzeller, Joerg; Ilatikhameneh, Hesameddin; Rahman, Rajib; Klimeck, Gerhard

    2015-01-01

    A new compact modeling approach is presented which describes the full current-voltage (I-V) characteristic of high-performance (aggressively scaled-down) tunneling field-effect-transistors (TFETs) based on homojunction direct-bandgap semiconductors. The model is based on an analytic description of two key features, which capture the main physical phenomena related to TFETs: (1) the potential profile from source to channel and (2) the elliptic curvature of the complex bands in the bandgap region. It is proposed to use 1D Poisson's equations in the source and the channel to describe the potential profile in homojunction TFETs. This allows to quantify the impact of source/drain doping on device performance, an aspect usually ignored in TFET modeling but highly relevant in ultra-scaled devices. The compact model is validated by comparison with state-of-the-art quantum transport simulations using a 3D full band atomistic approach based on non-equilibrium Green's functions. It is shown that the model reproduces with good accuracy the data obtained from the simulations in all regions of operation: the on/off states and the n/p branches of conduction. This approach allows calculation of energy-dependent band-to-band tunneling currents in TFETs, a feature that allows gaining deep insights into the underlying device physics. The simplicity and accuracy of the approach provide a powerful tool to explore in a quantitatively manner how a wide variety of parameters (material-, size-, and/or geometry-dependent) impact the TFET performance under any bias conditions. The proposed model presents thus a practical complement to computationally expensive simulations such as the 3D NEGF approach

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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)

  15. Self-organized crystallization mechanism of non-equilibrium 2:1 type phyllosilicate systems

    Institute of Scientific and Technical Information of China (English)

    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.

  16. Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD{sub 3}CN treated with a parallel multi-state EVB model

    Energy Technology Data Exchange (ETDEWEB)

    Glowacki, David R., E-mail: drglowacki@gmail.com [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Department of Computer Science, University of Bristol, Bristol BS8 1UB (United Kingdom); PULSE Institute and Department of Chemistry, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Orr-Ewing, Andrew J. [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Harvey, Jeremy N. [Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Heverlee (Belgium)

    2015-07-28

    We describe a parallelized linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM and TINKER. Forces are obtained using the Hellmann-Feynman relationship, giving continuous gradients, and good energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to explicitly correlated coupled cluster theory, we built a 64-state MS-EVB model designed to study the F + CD{sub 3}CN → DF + CD{sub 2}CN reaction in CD{sub 3}CN solvent (recently reported in Dunning et al. [Science 347(6221), 530 (2015)]). This approach allows us to build a reactive potential energy surface whose balanced accuracy and efficiency considerably surpass what we could achieve otherwise. We ran molecular dynamics simulations to examine a range of observables which follow in the wake of the reactive event: energy deposition in the nascent reaction products, vibrational relaxation rates of excited DF in CD{sub 3}CN solvent, equilibrium power spectra of DF in CD{sub 3}CN, and time dependent spectral shifts associated with relaxation of the nascent DF. Many of our results are in good agreement with time-resolved experimental observations, providing evidence for the accuracy of our MS-EVB framework in treating both the solute and solute/solvent interactions. The simulations provide additional insight into the dynamics at sub-picosecond time scales that are difficult to resolve experimentally. In particular, the simulations show that (immediately following deuterium abstraction) the nascent DF finds itself in a non-equilibrium regime in two different respects: (1) it is highly vibrationally excited, with ∼23 kcal mol{sup −1} localized in the stretch and (2) its post-reaction solvation environment, in which it is not yet hydrogen-bonded to CD{sub 3}CN solvent molecules, is intermediate between the non-interacting gas-phase limit and the solution-phase equilibrium limit. Vibrational

  17. Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model.

    Science.gov (United States)

    Glowacki, David R; Orr-Ewing, Andrew J; Harvey, Jeremy N

    2015-07-28

    We describe a parallelized linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM and TINKER. Forces are obtained using the Hellmann-Feynman relationship, giving continuous gradients, and good energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to explicitly correlated coupled cluster theory, we built a 64-state MS-EVB model designed to study the F + CD3CN → DF + CD2CN reaction in CD3CN solvent (recently reported in Dunning et al. [Science 347(6221), 530 (2015)]). This approach allows us to build a reactive potential energy surface whose balanced accuracy and efficiency considerably surpass what we could achieve otherwise. We ran molecular dynamics simulations to examine a range of observables which follow in the wake of the reactive event: energy deposition in the nascent reaction products, vibrational relaxation rates of excited DF in CD3CN solvent, equilibrium power spectra of DF in CD3CN, and time dependent spectral shifts associated with relaxation of the nascent DF. Many of our results are in good agreement with time-resolved experimental observations, providing evidence for the accuracy of our MS-EVB framework in treating both the solute and solute/solvent interactions. The simulations provide additional insight into the dynamics at sub-picosecond time scales that are difficult to resolve experimentally. In particular, the simulations show that (immediately following deuterium abstraction) the nascent DF finds itself in a non-equilibrium regime in two different respects: (1) it is highly vibrationally excited, with ∼23 kcal mol(-1) localized in the stretch and (2) its post-reaction solvation environment, in which it is not yet hydrogen-bonded to CD3CN solvent molecules, is intermediate between the non-interacting gas-phase limit and the solution-phase equilibrium limit. Vibrational relaxation of the nascent DF results in a spectral

  18. 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)

  19. Systems biology and the origins of life? part II. Are biochemical networks possible ancestors of living systems? networks of catalysed chemical reactions: non-equilibrium, self-organization and evolution.

    Science.gov (United States)

    Ricard, Jacques

    2010-01-01

    The present article discusses the possibility that catalysed chemical networks can evolve. Even simple enzyme-catalysed chemical reactions can display this property. The example studied is that of a two-substrate proteinoid, or enzyme, reaction displaying random binding of its substrates A and B. The fundamental property of such a system is to display either emergence or integration depending on the respective values of the probabilities that the enzyme has bound one of its substrate regardless it has bound the other substrate, or, specifically, after it has bound the other substrate. There is emergence of information if p(A)>p(AB) and p(B)>p(BA). Conversely, if p(A)equilibrium. Moreover, in such systems, emergence results in an increase of the energy level of the ternary EAB complex that becomes closer to the transition state of the reaction, thus leading to the enhancement of catalysis. Hence a drift from quasi-equilibrium is, to a large extent, responsible for the production of information and enhancement of catalysis. Non-equilibrium of these simple systems must be an important aspect that leads to both self-organization and evolutionary processes. These conclusions can be extended to networks of catalysed chemical reactions. Such networks are, in fact, networks of networks, viz. meta-networks. In this formal representation, nodes are chemical reactions catalysed by poorly specific proteinoids, and links can be identified to the transport of metabolites from proteinoid to proteinoid. The concepts of integration and emergence can be applied to such situations and can be used to define the identity of these networks and therefore their evolution. Defined as open non-equilibrium structures, such biochemical networks possess two remarkable properties: (1) the probability of occurrence of their nodes is dependant upon the input and output of matter in, and from, the system and (2) the probability of occurrence of the nodes is strictly linked to their degree of

  20. 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.

  1. Transport processes and sound velocity in vibrationally non-equilibrium gas of anharmonic oscillators

    Science.gov (United States)

    Rydalevskaya, Maria A.; Voroshilova, Yulia N.

    2018-05-01

    Vibrationally non-equilibrium flows of chemically homogeneous diatomic gases are considered under the conditions that the distribution of the molecules over vibrational levels differs significantly from the Boltzmann distribution. In such flows, molecular collisions can be divided into two groups: the first group corresponds to "rapid" microscopic processes whereas the second one corresponds to "slow" microscopic processes (their rate is comparable to or larger than that of gasdynamic parameters variation). The collisions of the first group form quasi-stationary vibrationally non-equilibrium distribution functions. The model kinetic equations are used to study the transport processes under these conditions. In these equations, the BGK-type approximation is used to model only the collision operators of the first group. It allows us to simplify derivation of the transport fluxes and calculation of the kinetic coefficients. Special attention is given to the connection between the formulae for the bulk viscosity coefficient and the sound velocity square.

  2. 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.

  3. 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....

  4. Non-equilibrium Friedmann cosmologies

    International Nuclear Information System (INIS)

    Oliveira, H.P. de; Salim, J.M.

    1987-01-01

    A uniform cosmological model filled with a fluid which possesses pressure and bulk viscosity is developed using extended thermodynamics. The Einsten and thermodynamic equations can be exactly integrated on Friedmann-like situation. One of the solutions is non singular: it starts from a steady state behavior and expands to a situation where viscosity dies out. (author) [pt

  5. 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.).

  6. 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.

  7. Ordered phase and non-equilibrium fluctuation in stock market

    Science.gov (United States)

    Maskawa, Jun-ichi

    2002-08-01

    We analyze the statistics of daily price change of stock market in the framework of a statistical physics model for the collective fluctuation of stock portfolio. In this model the time series of price changes are coded into the sequences of up and down spins, and the Hamiltonian of the system is expressed by spin-spin interactions as in spin glass models of disordered magnetic systems. Through the analysis of Dow-Jones industrial portfolio consisting of 30 stock issues by this model, we find a non-equilibrium fluctuation mode on the point slightly below the boundary between ordered and disordered phases. The remaining 29 modes are still in disordered phase and well described by Gibbs distribution. The variance of the fluctuation is outlined by the theoretical curve and peculiarly large in the non-equilibrium mode compared with those in the other modes remaining in ordinary phase.

  8. The macroeconomic effects of ambitious energy efficiency policy in Germany – Combining bottom-up energy modelling with a non-equilibrium macroeconomic model

    International Nuclear Information System (INIS)

    Hartwig, Johannes; Kockat, Judit; Schade, Wolfgang; Braungardt, Sibylle

    2017-01-01

    Energy efficiency is one of the fastest and most cost-effective contributions to a sustainable, secure and affordable energy system. Furthermore, the so-called “non-energy benefits”, “co-benefits” or “multiple benefits” of energy efficiency are receiving increased interest from policy makers and the scientific community. Among the various non-energy benefits of energy efficiency initiatives, the macroeconomic benefits play an important role. Our study presents a detailed analysis of the long-term macroeconomic effects of German energy efficiency policy including the industry and service sectors as well as residential energy demand. We quantify the macroeconomic effects of an ambitious energy efficiency scenario by combining bottom-up models with an extended dynamic input-output model. We study sectoral shifts within the economy regarding value added and employment compared to the baseline scenario. We provide an in-depth analysis of the effects of energy efficiency policy on consumers, individual industry sectors, and the economy as a whole. We find significant positive macroeconomic effects resulting from energy efficiency initiatives, with growth effects for both GDP and employment ranging between 0.88% and 3.38%. Differences in sectoral gains lead to a shift in the economy. Our methodological approach provides a comprehensive framework for analyzing the macroeconomic benefits of energy efficiency. - Highlights: • Integration of detailed sectoral models for energy demand with macroeconomic model. • Detailed assessment of effects of ambitious energy efficiency targets for Germany. • Positive macroeconomic effects can support policymaking and reduce uncertainty.

  9. 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

  10. 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.

  11. Non-Equilibrium Chemistry of O-Rich AGB Stars as Revealed by ALMA

    Science.gov (United States)

    Wong, Ka Tat

    2018-04-01

    Chemical models suggest that pulsation driven shocks propagating from the stellar surfaces of oxygen-rich evolved stars to the dust formation zone trigger non-equilibrium chemistry in the shocked gas near the star, including the formation of carbon-bearing molecules in the stellar winds dominated by oxygen-rich chemistry. Recent long-baseline ALMA observations are able to give us a detailed view of the molecular line emission and absorption at an angular resolution of a few stellar radii. I am going to present the latest results from the ALMA observations of IK Tau and o Cet in late 2017, with a particular focus on HCN.

  12. 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

  13. 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

  14. 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)

  15. 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

  16. 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)

  17. 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

  18. 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.

  19. A general unified non-equilibrium model for predicting saturated and subcooled critical two-phase flow rates through short and long tubes

    International Nuclear Information System (INIS)

    Fraser, D.W.H.; Abdelmessih, A.H.

    1995-01-01

    A general unified model is developed to predict one-component critical two-phase pipe flow. Modelling of the two-phase flow is accomplished by describing the evolution of the flow between the location of flashing inception and the exit (critical) plane. The model approximates the nonequilibrium phase change process via thermodynamic equilibrium paths. Included are the relative effects of varying the location of flashing inception, pipe geometry, fluid properties and length to diameter ratio. The model predicts that a range of critical mass fluxes exist and is bound by a maximum and minimum value for a given thermodynamic state. This range is more pronounced at lower subcooled stagnation states and can be attributed to the variation in the location of flashing inception. The model is based on the results of an experimental study of the critical two-phase flow of saturated and subcooled water through long tubes. In that study, the location of flashing inception was accurately controlled and adjusted through the use of a new device. The data obtained revealed that for fixed stagnation conditions, the maximum critical mass flux occurred with flashing inception located near the pipe exit; while minimum critical mass fluxes occurred with the flashing front located further upstream. Available data since 1970 for both short and long tubes over a wide range of conditions are compared with the model predictions. This includes test section L/D ratios from 25 to 300 and covers a temperature and pressure range of 110 to 280 degrees C and 0.16 to 6.9 MPa. respectively. The predicted maximum and minimum critical mass fluxes show an excellent agreement with the range observed in the experimental data

  20. A general unified non-equilibrium model for predicting saturated and subcooled critical two-phase flow rates through short and long tubes

    Energy Technology Data Exchange (ETDEWEB)

    Fraser, D.W.H. [Univ. of British Columbia (Canada); Abdelmessih, A.H. [Univ. of Toronto, Ontario (Canada)

    1995-09-01

    A general unified model is developed to predict one-component critical two-phase pipe flow. Modelling of the two-phase flow is accomplished by describing the evolution of the flow between the location of flashing inception and the exit (critical) plane. The model approximates the nonequilibrium phase change process via thermodynamic equilibrium paths. Included are the relative effects of varying the location of flashing inception, pipe geometry, fluid properties and length to diameter ratio. The model predicts that a range of critical mass fluxes exist and is bound by a maximum and minimum value for a given thermodynamic state. This range is more pronounced at lower subcooled stagnation states and can be attributed to the variation in the location of flashing inception. The model is based on the results of an experimental study of the critical two-phase flow of saturated and subcooled water through long tubes. In that study, the location of flashing inception was accurately controlled and adjusted through the use of a new device. The data obtained revealed that for fixed stagnation conditions, the maximum critical mass flux occurred with flashing inception located near the pipe exit; while minimum critical mass fluxes occurred with the flashing front located further upstream. Available data since 1970 for both short and long tubes over a wide range of conditions are compared with the model predictions. This includes test section L/D ratios from 25 to 300 and covers a temperature and pressure range of 110 to 280{degrees}C and 0.16 to 6.9 MPa. respectively. The predicted maximum and minimum critical mass fluxes show an excellent agreement with the range observed in the experimental data.

  1. 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

  2. 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.

  3. 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.

  4. 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.

  5. A nested-LES wall-modeling approach for computation of high Reynolds number equilibrium and non-equilibrium wall-bounded turbulent flows

    Science.gov (United States)

    Tang, Yifeng; Akhavan, Rayhaneh

    2014-11-01

    A nested-LES wall-modeling approach for high Reynolds number, wall-bounded turbulence is presented. In this approach, a coarse-grained LES is performed in the full-domain, along with a nested, fine-resolution LES in a minimal flow unit. The coupling between the two domains is achieved by renormalizing the instantaneous LES velocity fields to match the profiles of kinetic energies of components of the mean velocity and velocity fluctuations in both domains to those of the minimal flow unit in the near-wall region, and to those of the full-domain in the outer region. The method is of fixed computational cost, independent of Reτ , in homogenous flows, and is O (Reτ) in strongly non-homogenous flows. The method has been applied to equilibrium turbulent channel flows at 1000 shear-driven, 3D turbulent channel flow at Reτ ~ 2000 . In equilibrium channel flow, the friction coefficient and the one-point turbulence statistics are predicted in agreement with Dean's correlation and available DNS and experimental data. In shear-driven, 3D channel flow, the evolution of turbulence statistics is predicted in agreement with experimental data of Driver & Hebbar (1991) in shear-driven, 3D boundary layer flow.

  6. 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

  7. 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.)

  8. A new model and gas sensitivity of non-equilibrium xSnO2-(1-x)alpha-Fe2O3 nanopowders prepared by mechanical alloying

    DEFF Research Database (Denmark)

    Zhu, W.; Tan, O.K.; Jiang, Jianzhong

    1998-01-01

    )alpha-Fe2O3 materials. This model can explain non only the lattice expansion of the milled samples, but also takes into account the charge balance by adding oxygen dangling bonds at the particle surfaces, which can be visualized in the nano-sized powders. The thich film gas sensors made by such mechanically......Nano-sized xSnO2-(1-x)alpha-Fe2O3 materials have been prepared using the high energy ball milling technique and their structural and gas sensing properties have been characterized. Based on experimental results, we propose a new structure model, xxx, forthese non-equilibrium, nano-sized xSnO2-(1-x...... alloyed materials have high ethanol gas sensitivity values of 289 in air and 1016 in nitrogen at 1000 p.p.m. and very good gas selectivity to ethanol over CO and H2 gases. It is believed that the high ethanol gas sensitivity of these materials is related to the enormous defects such as O- and O2- dangling...

  9. 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.)

  10. 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.

  11. Simplified Thermo-Chemical Modelling For Hypersonic Flow

    Science.gov (United States)

    Sancho, Jorge; Alvarez, Paula; Gonzalez, Ezequiel; Rodriguez, Manuel

    2011-05-01

    Hypersonic flows are connected with high temperatures, generally associated with strong shock waves that appear in such flows. At high temperatures vibrational degrees of freedom of the molecules may become excited, the molecules may dissociate into atoms, the molecules or free atoms may ionize, and molecular or ionic species, unimportant at lower temperatures, may be formed. In order to take into account these effects, a chemical model is needed, but this model should be simplified in order to be handled by a CFD code, but with a sufficient precision to take into account the physics more important. This work is related to a chemical non-equilibrium model validation, implemented into a commercial CFD code, in order to obtain the flow field around bodies in hypersonic flow. The selected non-equilibrium model is composed of seven species and six direct reactions together with their inverse. The commercial CFD code where the non- equilibrium model has been implemented is FLUENT. For the validation, the X38/Sphynx Mach 20 case is rebuilt on a reduced geometry, including the 1/3 Lref forebody. This case has been run in laminar regime, non catalytic wall and with radiative equilibrium wall temperature. The validated non-equilibrium model is applied to the EXPERT (European Experimental Re-entry Test-bed) vehicle at a specified trajectory point (Mach number 14). This case has been run also in laminar regime, non catalytic wall and with radiative equilibrium wall temperature.

  12. 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...

  13. A chemical model for the interstellar medium in galaxies

    OpenAIRE

    Bovino, S.; Grassi, Tommaso; Capelo, P. R.; Schleicher, D. R. G.; Banerjee, R.

    2016-01-01

    Aims: We present and test chemical models for three-dimensional hydrodynamical simulations of galaxies. We explore the effect of changing key parameters such as metallicity, radiation, and non-equilibrium versus equilibrium metal cooling approximations on the transition between the gas phases in the interstellar medium. Methods: The microphysics was modelled by employing the public chemistry package KROME, and the chemical networks were tested to work in a wide range of densities and temp...

  14. 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

  15. Modification of surfaces and surface layers by non equilibrium processes

    International Nuclear Information System (INIS)

    Beamson, G.; Brennan, W.J.; Clark, D.T.; Howard, J.

    1988-01-01

    Plasmas are examples of non-equilibrium phenomena which are being used increasingly for the synthesis and modification of materials impossible by conventional routes. This paper introduces methods available by describing the construction and characteristics of some equipment used for the production of different types of plasmas and other non-equilibrium phenomena. This includes high energy ion beams. The special features, advantages and disadvantages of the techniques will be described. There are a multitude of potential application relevant to electronic, metallic, ceramic, and polymeric materials. However, scale-up from the laboratory to production equipment depends on establishing a better understanding of both the physics and chemistry of plasma as well as plasma-solid interactions. Examples are given of how such an understanding can be gained. The chemical analysis of polymer surfaces undergoing modification by inert gas, hydrogen or oxygen plasmas is shown to give physical information regarding the relative roles of diffusion of active species, and direct and radiative energy transfer from the plasma. Surface modification by plasma depositing a new material onto an existing substrate is discussed with particular reference to the deposition of amorphous carbon films. Applications of the unique properties of these films are outlined together with our current understanding of these properties based on chemical and physical methods of analysis of both the films and the plasmas producing them. Finally, surface modification by ion beams is briefly illustrated using examples from the electronics and metals industries where the modification has had a largely physical rather than chemical effect on the starting material. (orig.)

  16. 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.

  17. 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)

  18. 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.

  19. Non-equilibrium dissipative supramolecular materials with a tunable lifetime

    Science.gov (United States)

    Tena-Solsona, Marta; Rieß, Benedikt; Grötsch, Raphael K.; Löhrer, Franziska C.; Wanzke, Caren; Käsdorf, Benjamin; Bausch, Andreas R.; Müller-Buschbaum, Peter; Lieleg, Oliver; Boekhoven, Job

    2017-07-01

    Many biological materials exist in non-equilibrium states driven by the irreversible consumption of high-energy molecules like ATP or GTP. These energy-dissipating structures are governed by kinetics and are thus endowed with unique properties including spatiotemporal control over their presence. Here we show man-made equivalents of materials driven by the consumption of high-energy molecules and explore their unique properties. A chemical reaction network converts dicarboxylates into metastable anhydrides driven by the irreversible consumption of carbodiimide fuels. The anhydrides hydrolyse rapidly to the original dicarboxylates and are designed to assemble into hydrophobic colloids, hydrogels or inks. The spatiotemporal control over the formation and degradation of materials allows for the development of colloids that release hydrophobic contents in a predictable fashion, temporary self-erasing inks and transient hydrogels. Moreover, we show that each material can be re-used for several cycles.

  20. 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.

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. 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.)

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

    Energy Technology Data Exchange (ETDEWEB)

    He, Yu, E-mail: heyuyhe@gmail.com; Wang, Yu; Klimeck, Gerhard; Kubis, Tillmann [Network for Computational Nanotechnology, Purdue University, West Lafayette, Indiana 47907 (United States)

    2014-11-24

    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 Si{sub 0.5}Ge{sub 0.5}. It is found that alloy randomness in the leads can reduce the predicted ON-state current of Si{sub 0.5}Ge{sub 0.5} transistors by 45% compared to conventional lead methods.

  7. 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.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

    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 Si 0.5 Ge 0.5 . It is found that alloy randomness in the leads can reduce the predicted ON-state current of Si 0.5 Ge 0.5 transistors by 45% compared to conventional lead methods

  9. Thermal Non-equilibrium Consistent with Widespread Cooling

    Science.gov (United States)

    Winebarger, A.; Lionello, R.; Mikic, Z.; Linker, J.; Mok, Y.

    2014-01-01

    Time correlation analysis has been used to show widespread cooling in the solar corona; this cooling has been interpreted as a result of impulsive (nanoflare) heating. In this work, we investigate wide-spread cooling using a 3D model for a solar active region which has been heated with highly stratified heating. This type of heating drives thermal non-equilibrium solutions, meaning that though the heating is effectively steady, the density and temperature in the solution are not. We simulate the expected observations in narrowband EUV images and apply the time correlation analysis. We find that the results of this analysis are qualitatively similar to the observed data. We discuss additional diagnostics that may be applied to differentiate between these two heating scenarios.

  10. 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

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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

  16. 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

  17. 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

  18. 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.

  19. 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.

  20. Non-equilibrium statistical thermodynamics of neutron gas in reactor

    International Nuclear Information System (INIS)

    Hayasaka, Hideo

    1977-01-01

    The thermodynamic structures of non-equilibrium steady states of highly rarefied neutron gas in various media are considered for the irreversible processes owing to creative and destructive reactions of neutrons with nuclei of these media and supply from the external sources. Under the so-called clean and cold condition in reactor, the medium is regarded virtually as offering the different chemical potential fields for each subsystem of a steady neutron gas system. The fluctuations around a steady state are considered in a Markovian-Gaussian process. The generalized Einstein relations are derived for stationary neutron gas systems. The forces and flows of neutron gases in a medium are defined upon the general stationary solution of the Fokker-Planck equation. There exist the symmetry of the kinetic coefficients, and the minimum entropy production upon neutron-nuclear reactions. The distribution functions in various media are determined by each corresponding extremum condition under the vanishing of changes of the respective total entropies in the Gibbs equation. (auth.)

  1. 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.

  2. 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)

  3. Non-equilibrium reacting gas flows kinetic theory of transport and relaxation processes

    CERN Document Server

    Nagnibeda, Ekaterina; Nagnibeda, Ekaterina

    2009-01-01

    This volume develops the kinetic theory of transport phenomena and relaxation processes in the flows of reacting gas mixtures. The theory is applied to the modeling of non-equilibrium flows behind strong shock waves, in the boundary layer, and in nozzles.

  4. 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...

  5. Travelling wave solutions for the Richards equation incorporating non-equilibrium effects in the capillarity pressure

    NARCIS (Netherlands)

    van Duijn, C. J.; Mitra, K.; Pop, I. S.

    2018-01-01

    The Richards equation is a mathematical model for unsaturated flow through porous media. This paper considers an extension of the Richards equation, where non-equilibrium effects like hysteresis and dynamic capillarity are incorporated in the relationship that relates the water pressure and the

  6. Non equilibrium quantum fields in cosmology

    International Nuclear Information System (INIS)

    Paz, J.P.

    1991-01-01

    The authors discuss the general framework used to construct a quantum mechanical model of the inflationary phase transition. The emer-gence of classical behavior in the longwavelength modes of the inflation is one of the facts that these models should address. For some toy examples (in which the inflation interacts with an environment consti-tuted by other fields) decoherence is shown of the modes with physical wavelength greater than the horizon. The authors use an approach based on a master equation. They take advantage of the similarities that exist between the master equation for the toy cosmological models and the one for the simple Quantum Brownian Motion. Recent results are discussed obtained for the general QBM problem (in which the environment has a generic spectral density). (author). 10 refs

  7. Thermal non-equilibrium in heterogeneous media

    CERN Document Server

    de Lemos, Marcelo J S

    2016-01-01

    This book presents, in a self-contained fashion, a series of studies on flow and heat transfer in porous media, in which distinct energy balances are considered for the porous matrix and for the permeating fluid. Detailed mathematical modeling is presented considering both volume and time averaging operators simultaneously applied to the governing equations. System involving combustion in the gaseous phase, moving bed and double-diffusion mechanism are analyzed. Numerical results are presented for each case. In the end, this book contains the description of a tool that might benefit engineers in developing and designing more efficient thermal equipment.

  8. Non equilibrium effects in nuclear dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Papa, M.; Arena, N.; Cardella, G.; Lanzano, G.; Filippo, E. de; Lanzalone, G.; Pagano, A.; Pirrone, S.; Politi, G. [Catania Univ., INFN Catania and Dipartimento di Fisica e Astronomia (Italy); Amorini, F.; Anzalone, A.; Bonasera, A.; Cavallaro, S.; Di Pietro, A.; Figuera, P.; Giustolisi, F.; Iacono Manno, M.; La Guidara, E.; Maiolino, C.; Porto, F.; Rizzo, F.; Sperduto, M.L. [Catania Univ., INFN-LNS and Dipartimento di Fisica e Astronomia (Italy); Auditore, L.; Trifiro, A.; Trimarchi, M. [Messina Univ., INFN and Dipartimento di Fisica (Italy)

    2003-07-01

    A Constraint Molecular Dynamics (CoMD) approach is used to study dynamical effects related to both the average dynamics and the fluctuations around it. Data obtained in the REVERSE and in TRASMARAD experiments were compared with the theoretical simulations. The concept of temperature, as derived from a fully dynamical description of the GDR (giant dipole resonance) mode, is also discussed. In this contribution we have discussed the comparison between the CoMD model and two classes of phenomena, induced by heavy ion collisions. The first one is related to the IMF (intermediate mass fragment) production in semi-peripheral collisions for the {sup 124}Sn + {sup 64}Ni system at 35 MeV/nucleon. The comparison put in evidence clear preequilibrium effects in the fragment production mechanism which are essentially related to the behavior of the average dynamics. The second one concerns the high {gamma}-ray productions, due to dipolar resonant mechanisms, in the {sup 40}Ca + {sup 48}Ca system at 25 MeV/nucleon. In this case the comparisons with the model allows to put in evidence preequilibrium effects related both to the average dynamics and to the fluctuating one.

  9. 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

    found to be a Lyapunov functional of the deterministic spatially dependent system. Therefore, the intrinsic potential landscape can characterize the global stability of the deterministic system. The relative entropy functional of the stochastic spatially dependent non-equilibrium system is found to be the Lyapunov functional of the stochastic dynamics of the system. Therefore, the relative entropy functional quantifies the global stability of the stochastic system with finite fluctuations. Our theory offers an alternative general approach to other field-theoretic techniques, to study the global stability and dynamics of spatially dependent non-equilibrium field systems. It can be applied to many physical, chemical, and biological spatially dependent non-equilibrium systems.

  10. 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.

  11. 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

  12. Non-equilibrium phase transitions in complex plasma

    International Nuclear Information System (INIS)

    Suetterlin, K R; Raeth, C; Ivlev, A V; Thomas, H M; Khrapak, S; Zhdanov, S; Rubin-Zuzic, M; Morfill, G E; Wysocki, A; Loewen, H; Goedheer, W J; Fortov, V E; Lipaev, A M; Molotkov, V I; Petrov, O F

    2010-01-01

    Complex plasma being the 'plasma state of soft matter' is especially suitable for investigations of non-equilibrium phase transitions. Non-equilibrium phase transitions can manifest in dissipative structures or self-organization. Two specific examples are lane formation and phase separation. Using the permanent microgravity laboratory PK-3 Plus, operating onboard the International Space Station, we performed unique experiments with binary mixtures of complex plasmas that showed both lane formation and phase separation. These observations have been augmented by comprehensive numerical and theoretical studies. In this paper we present an overview of our most important results. In addition we put our results in context with research of complex plasmas, binary systems and non-equilibrium phase transitions. Necessary and promising future complex plasma experiments on phase separation and lane formation are briefly discussed.

  13. Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA

    OpenAIRE

    Papior, Nick Rübner; Lorente, Nicolás; Frederiksen, Thomas; García, Alberto; Brandbyge, Mads

    2017-01-01

    We present novel methods implemented within the non-equilibrium Green function code (NEGF) TRANSIESTA based on density functional theory (DFT). Our flexible, next-generation DFT–NEGF code handles devices with one or multiple electrodes (Ne≥1) with individual chemical potentials and electronic temperatures. We describe its novel methods for electrostatic gating, contour optimizations, and assertion of charge conservation, as well as the newly implemented algorithms for optimized and scalable m...

  14. A corrected NEGF + DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration

    International Nuclear Information System (INIS)

    Li Rui; Zhang Jiaxing; Hou Shimin; Qian Zekan; Shen Ziyong; Zhao Xingyu; Xue Zengquan

    2007-01-01

    We discuss two problems in the conventional approach for studying charge transport in molecular electronic devices that is based on the non-equilibrium Green's function formalism and density functional theory, i.e., the bound states and the numerical integration of the non-equilibrium density matrix. A scheme of filling the bound states in the bias window and a method of patching the non-equilibrium integration are proposed, both of which are referred to as the non-equilibrium correction. The discussion is illustrated by means of calculations on a model system consisting of a 4,4 bipyridine molecule connected to two semi-infinite gold monatomic chains

  15. Temperature relaxation in collisional non equilibrium plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Potapenko, I.F.; Bobylev, A.V.; Azevedo, C.A.; Assis, A.S. [Universidade do Estado, Rio de Janeiro, RJ (Brazil). Inst. de Fisica

    1997-12-31

    Full text. We study the relaxation of a space uniform plasma composed of electrons and one species of ions. To simplified the consideration, standard approach is usually accepted: the distribution functions are considered to be a Maxwellian with time dependent electron T{sub e}(t) and ion T{sub i}(t) temperatures. This approach imposes a severe restriction on the electron/ion distributions that could be very far from the equilibrium. In the present work the problem is investigated on the basis of the nonlinear kinetic Fokker - Planck equation, which is widely used for the description of collisional plasmas. This equation has many applications in plasma physics as an intrinsic part of physical models, both analytical and numerical. A new detailed description of this classical problem of the collisional plasma kinetic theory is given. A deeper examination of the problem shows that the unusual perturbation theory can not be used. The part of the perturbation of the electron distribution has the character of a boundary layer in the neighborhood of small velocities. In this work the boundary layer is thoroughly studied. The correct distribution electron function is given. Nonmonotonic character of the distribution relaxation in the tail region is observed. The corrected formula for temperature equalization is obtained. The comparison of the calculation results with the asymptotic approach is made. We should stress the important role of the completely conservative different scheme used here, which keeps the symmetric properties of the nonlinear exact equation. This allows us to make calculations without numerical error accumulations, except for machine errors. (author)

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. Reaction networks as systems for resource allocation: a variational principle for their non-equilibrium steady states.

    Directory of Open Access Journals (Sweden)

    Andrea De Martino

    Full Text Available Within a fully microscopic setting, we derive a variational principle for the non-equilibrium steady states of chemical reaction networks, valid for time-scales over which chemical potentials can be taken to be slowly varying: at stationarity the system minimizes a global function of the reaction fluxes with the form of a Hopfield Hamiltonian with hebbian couplings, that is explicitly seen to correspond to the rate of decay of entropy production over time. Guided by this analogy, we show that reaction networks can be formally re-cast as systems of interacting reactions that optimize the use of the available compounds by competing for substrates, akin to agents competing for a limited resource in an optimal allocation problem. As an illustration, we analyze the scenario that emerges in two simple cases: that of toy (random reaction networks and that of a metabolic network model of the human red blood cell.

  1. 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

  2. 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.

  3. 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 .

  4. 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)

  5. 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

  6. Non-equilibrium oxidation states of zirconium during early stages of metal oxidation

    International Nuclear Information System (INIS)

    Ma, Wen; Yildiz, Bilge; Herbert, F. William; Senanayake, Sanjaya D.

    2015-01-01

    The chemical state of Zr during the initial, self-limiting stage of oxidation on single crystal zirconium (0001), with oxide thickness on the order of 1 nm, was probed by synchrotron x-ray photoelectron spectroscopy. Quantitative analysis of the Zr 3d spectrum by the spectrum reconstruction method demonstrated the formation of Zr 1+ , Zr 2+ , and Zr 3+ as non-equilibrium oxidation states, in addition to Zr 4+ in the stoichiometric ZrO 2 . This finding resolves the long-debated question of whether it is possible to form any valence states between Zr 0 and Zr 4+ at the metal-oxide interface. The presence of local strong electric fields and the minimization of interfacial energy are assessed and demonstrated as mechanisms that can drive the formation of these non-equilibrium valence states of Zr

  7. Dynamic scaling for the growth of non-equilibrium fluctuations during thermophoretic diffusion in microgravity.

    Science.gov (United States)

    Cerbino, Roberto; Sun, Yifei; Donev, Aleksandar; Vailati, Alberto

    2015-09-30

    Diffusion processes are widespread in biological and chemical systems, where they play a fundamental role in the exchange of substances at the cellular level and in determining the rate of chemical reactions. Recently, the classical picture that portrays diffusion as random uncorrelated motion of molecules has been revised, when it was shown that giant non-equilibrium fluctuations develop during diffusion processes. Under microgravity conditions and at steady-state, non-equilibrium fluctuations exhibit scale invariance and their size is only limited by the boundaries of the system. In this work, we investigate the onset of non-equilibrium concentration fluctuations induced by thermophoretic diffusion in microgravity, a regime not accessible to analytical calculations but of great relevance for the understanding of several natural and technological processes. A combination of state of the art simulations and experiments allows us to attain a fully quantitative description of the development of fluctuations during transient diffusion in microgravity. Both experiments and simulations show that during the onset the fluctuations exhibit scale invariance at large wave vectors. In a broader range of wave vectors simulations predict a spinodal-like growth of fluctuations, where the amplitude and length-scale of the dominant mode are determined by the thickness of the diffuse layer.

  8. Towards understanding how surface life can affect interior geological processes: a non-equilibrium thermodynamics approach

    Directory of Open Access Journals (Sweden)

    J. G. Dyke

    2011-06-01

    Full Text Available Life has significantly altered the Earth's atmosphere, oceans and crust. To what extent has it also affected interior geological processes? To address this question, three models of geological processes are formulated: mantle convection, continental crust uplift and erosion and oceanic crust recycling. These processes are characterised as non-equilibrium thermodynamic systems. Their states of disequilibrium are maintained by the power generated from the dissipation of energy from the interior of the Earth. Altering the thickness of continental crust via weathering and erosion affects the upper mantle temperature which leads to changes in rates of oceanic crust recycling and consequently rates of outgassing of carbon dioxide into the atmosphere. Estimates for the power generated by various elements in the Earth system are shown. This includes, inter alia, surface life generation of 264 TW of power, much greater than those of geological processes such as mantle convection at 12 TW. This high power results from life's ability to harvest energy directly from the sun. Life need only utilise a small fraction of the generated free chemical energy for geochemical transformations at the surface, such as affecting rates of weathering and erosion of continental rocks, in order to affect interior, geological processes. Consequently when assessing the effects of life on Earth, and potentially any planet with a significant biosphere, dynamical models may be required that better capture the coupled nature of biologically-mediated surface and interior processes.

  9. 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.

  10. 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

  11. Step-wise pulling protocols for non-equilibrium dynamics

    Science.gov (United States)

    Ngo, Van Anh

    -from-equilibrium ensembles, which can be used to characterize non-equilibrium dynamics. Furthermore, we have applied the stepwise pulling protocols and Jarzynski's Equality to investigate the ion selectivity of potassium channels via molecular dynamics simulations. The mechanism of the potassium ion selectivity has remained poorly understood for over fifty years, although a Nobel Prize was awarded to the discovery of the molecular structure of a potassium-selective channel in 2003. In one year of performing simulations, we were able to reproduce the major results of ion selectivity accumulated in fifty years. We have been even boldly going further to propose a new model for ion selectivity based on the structural rearrangement of the selectivity filter of potassium-selective KcsA channels. This structural rearrangement has never been shown to play such a pivotal role in selecting and conducting potassium ions, but effectively rejecting sodium ions. Using the stepwise pulling protocols, we are also able to estimate conductance for ion channels, which remains elusive by using other methods. In the light of ion channels, we have also investigated how a synthetic channel of telemeric G-quadruplex conducts different types of ions. These two studies on ion selectivity not only constitute an interesting part of this dissertation, but also will enable us to further explore a new set of ion-selectivity principles. Beside the focus of my dissertation, I used million-atom molecular dynamics simulations to investigate the mechanical properties of body-centered-cubic (BCCS) and face-centered-cubic (FCCS) supercrystals of DNA-functionalized gold nanoparticles. These properties are valuable for examining whether these supercrystals can be used in gene delivery and gene therapy. The formation of such ordered supercrystals is useful to protect DNAs or RNAs from being attacked and destroyed by enzymes in cells. I also performed all-atom molecular dynamics simulations to study a pure oleic acid (OA) membrane

  12. 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.

  13. 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

  14. 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

  15. 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.

  16. 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...

  17. 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.

  18. 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.)

  19. Measurement of Radiative Non-Equilibrium for Air Shocks Between 7-9 Km/s

    Science.gov (United States)

    Cruden, Brett A.; Brandis, Aaron M.

    2016-01-01

    This paper describes a recent characterization of non-equilibrium radiation for shock speeds between 7 and 9 km/s in the NASA Ames Electric Arc Shock Tube (EAST) Facility. Data is spectrally resolved from 190- 1450 nm and spatially resolved behind the shock front. Comparisons are made to DPLR/NEQAIR simulations using different modeling options and recommendations for future study are made based on these comparisons.

  20. 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

  1. 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

  2. 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

  3. 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.)

  4. Theoretical investigation of shock stand-off distance for non-equilibrium flows over spheres

    KAUST Repository

    Shen, Hua

    2018-02-20

    We derived a theoretical solution of the shock stand-off distance for a non-equilibrium flow over spheres based on Wen and Hornung’s solution and Olivier’s solution. Compared with previous approaches, the main advantage of the present approach is allowing an analytic solution without involving any semi-empirical parameter for the whole non-equilibrium flow regimes. The effects of some important physical quantities therefore can be fully revealed via the analytic solution. By combining the current solution with Ideal Dissociating Gas (IDG) model, we investigate the effects of free stream kinetic energy and free stream dissociation level (which can be very different between different facilities) on the shock stand-off distance.

  5. Dynamics of unstable sound waves in a non-equilibrium medium at the nonlinear stage

    Science.gov (United States)

    Khrapov, Sergey; Khoperskov, Alexander

    2018-03-01

    A new dispersion equation is obtained for a non-equilibrium medium with an exponential relaxation model of a vibrationally excited gas. We have researched the dependencies of the pump source and the heat removal on the medium thermodynamic parameters. The boundaries of sound waves stability regions in a non-equilibrium gas have been determined. The nonlinear stage of sound waves instability development in a vibrationally excited gas has been investigated within CSPH-TVD and MUSCL numerical schemes using parallel technologies OpenMP-CUDA. We have obtained a good agreement of numerical simulation results with the linear perturbations dynamics at the initial stage of the sound waves growth caused by instability. At the nonlinear stage, the sound waves amplitude reaches the maximum value that leads to the formation of shock waves system.

  6. 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)

  7. 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)

  8. Non-equilibrium Thermodynamic Dissolution Theory for Multi-Component Solid/Liquid Surfaces Involving Surface Adsorption and Radiolysis Kinetics

    International Nuclear Information System (INIS)

    Stout, R B

    2001-01-01

    A theoretical expression is developed for the dissolution rate response for multi-component radioactive materials that have surface adsorption kinetics and radiolysis kinetics when wetted by a multi-component aqueous solution. An application for this type of dissolution response is the performance evaluation of multi-component spent nuclear fuels (SNFs) for long term interim storage and for geological disposition. Typically, SNF compositions depend on initial composition, uranium oxide and metal alloys being most common, and on reactor burnup which results in a wide range of fission product and actinide concentrations that decay by alpha, beta, and gamma radiation. These compositional/burnup ranges of SNFs, whether placed in interim storage or emplaced in a geologic repository, will potentially be wetted by multi-component aqueous solutions, and these solutions may be further altered by radiolytic aqueous species due to three radiation fields. The solid states of the SNFs are not thermodynamically stable when wetted and will dissolve, with or without radiolysis. The following development of a dissolution theory is based on a non-equilibrium thermodynamic analysis of energy reactions and energy transport across a solid-liquid phase change discontinuity that propagates at a quasi-steady, dissolution velocity. The integral form of the energy balance equation is used for this spatial surface discontinuity analysis. The integral formulation contains internal energy functional of classical thermodynamics for both the SNFs' solid state and surface adsorption species, and the adjacent liquid state, which includes radiolytic chemical species. The steady-state concentrations of radiolytic chemical species are expressed by an approximate analysis of the decay radiation transport equation. For purposes of illustration a modified Temkin adsorption isotherm was assumed for the surface adsorption kinetics on an arbitrary, finite area of the solid-liquid dissolution interface. For

  9. Prediction of Non-Equilibrium Kinetics of Fuel-Rich Kerosene/LOX Combustion in Gas Generator

    International Nuclear Information System (INIS)

    Yu, Jung Min; Lee, Chang Jin

    2007-01-01

    Gas generator is the device to produce high enthalpy gases needed to drive turbo-pump system in liquid rocket engine. And, the combustion temperature in gas generator should be controlled below around 1,000K to avoid any possible thermal damages to turbine blade by using either fuel rich combustion or oxidizer rich combustion. Thus, nonequilibrium chemical reaction dominates in fuel-rich combustion of gas generator. Meanwhile, kerosene is a compounded fuel with various types of hydrocarbon elements and difficult to model the chemical kinetics. This study focuses on the prediction of the non-equilibrium reaction of fuel rich kerosene/LOX combustion with detailed kinetics developed by Dagaut using PSR (Perfectly Stirred Reactor) assumption. In Dagaut's surrogate model for kerosene, chemical kinetics of kerosene consists of 1,592 reaction steps with 207 chemical species. Also, droplet evaporation time is taken into account in the PSR calculation by changing the residence time of droplet in the gas generator. Frenklach's soot model was implemented along with detailed kinetics to calculate the gas properties of fuel rich combustion efflux. The results could provide very reliable and accurate numbers in the prediction of combustion gas temperature,species fraction and material properties

  10. Entropy generation of viscous dissipative flow in thermal non-equilibrium porous media with thermal asymmetries

    International Nuclear Information System (INIS)

    Chee, Yi Shen; Ting, Tiew Wei; Hung, Yew Mun

    2015-01-01

    The effect of thermal asymmetrical boundaries on entropy generation of viscous dissipative flow of forced convection in thermal non-equilibrium porous media is analytically studied. The two-dimensional temperature, Nusselt number and entropy generation contours are analysed comprehensively to provide insights into the underlying physical significance of the effect on entropy generation. By incorporating the effects of viscous dissipation and thermal non-equilibrium, the first-law and second-law characteristics of porous-medium flow are investigated via various pertinent parameters, i.e. heat flux ratio, effective thermal conductivity ratio, Darcy number, Biot number and averaged fluid velocity. For the case of symmetrical wall heat flux, an optimum condition with a high Nusselt number and a low entropy generation is identified at a Darcy number of 10 −4 , providing an ideal operating condition from the second-law aspect. This type of heat and fluid transport in porous media covers a wide range of engineering applications, involving porous insulation, packed-bed catalytic process in nuclear reactors, filtration transpiration cooling, and modelling of transport phenomena of microchannel heat sinks. - Highlights: • Effects of thermal asymmetries on convection in porous-medium are studied. • Exergetic effectiveness of porous media with thermal asymmetries is investigated. • 2-D temperature, Nusselt number and entropy generation contours are analyzed. • Significance of viscous dissipation in entropy generation is scrutinized. • Significance of thermal non-equilibrium in entropy generation is studied

  11. 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.

  12. Synthesis of silane and silicon in a non-equilibrium plasma jet

    Science.gov (United States)

    Calcote, H. F.; Felder, W.

    1977-01-01

    The feasibility of using a non-equilibrium hydrogen plasma jet as a chemical synthesis tool was investigated. Four possible processes were identified for further study: (1) production of polycrystalline silicon photovoltaic surfaces, (2) production of SiHCl3 from SiCl4, (3) production of SiH4 from SiHCl3, and (4) purification of SiCl4 by metal impurity nucleation. The most striking result was the recognition that the strongly adhering silicon films, amorphous or polycrystalline, produced in our studies could be the basis for preparing a photovoltaic surface directly; this process has potential advantages over other vapor deposition processes.

  13. 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.

  14. 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

  15. 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

  16. Integer channels in nonuniform non-equilibrium 2D systems

    Science.gov (United States)

    Shikin, V.

    2018-01-01

    We discuss the non-equilibrium properties of integer channels in nonuniform 2D electron (hole) systems in the presence of a strong magnetic field. The results are applied to a qualitative explanation of the Corbino disk current-voltage characteristics (IVC) in the quantum Hall effect (QHE) regime. Special consideration is paid to the so-called "QHE breakdown" effect, which is readily observed in both the Hall bar and Corbino geometries of the tested cells. The QHE breakdown is especially evident in the Corbino samples, allowing for a more in-depth study of these effects.

  17. "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

  18. HUBBLE-BUBBLE 1. A computer program for the analysis of non-equilibrium flows of water

    International Nuclear Information System (INIS)

    Mather, D.J.

    1978-02-01

    A description is given of the computer program HUBBLE-BUBBLE I which simulates the non-equilibrium flow of water and steam in a pipe. The code is designed to examine the transient flow developing in a pipe containing hot compressed water following the rupture of a retaining diaphragm. Allowance is made for an area change in the pipe. Particular attention is paid to the non-equilibrium development of vapour bubbles and to the transition from a bubble-liquid regime to a droplet-vapour regime. The mathematical and computational model is described together with a summary of the FORTRAN subroutines and listing of data input. (UK)

  19. 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.

  20. 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)

  1. 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.

  2. 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.

  3. 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...

  4. 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.

  5. Equilibrium and non-equilibrium extraction separation of rare earth metals in presence of diethylenetriaminepentaacetic acid in aqueous phase

    International Nuclear Information System (INIS)

    Azis, Abdul; Teramoto, Masaaki; Matsuyama, Hideto.

    1995-01-01

    Equilibrium and non-equilibrium extraction separations of rare earth metals were carried out in the presence of chelating agent in the aqueous phase. The separation systems of the rare earth metal mixtures used were Y/Dy, Y/Ho, Y/Er and Y/Tm, and the chelating agent and the extractant were diethylenetriaminepentaacetic acid (DTPA) and bis (2,4,4-trimethylpentyl) phosphinic acid (CYANEXR 272), respectively. For Y/Dy and Y/Ho systems, higher selectivities were obtained in equilibrium separation compared with those in non-equilibrium separation. On the other hand, the selectivities in non-equilibrium separation were higher for Y/Er and Y/Tm systems. In the separation condition suitable to each system, the addition of DTPA to the aqueous phase was found to be very effective for obtaining higher selectivities. The distribution ratios of the rare earth metals and the selectivities in the equilibrium separations obtained experimentally were thoroughly analyzed by considering various equilibria such as the extraction equilibrium and the complex formation equilibrium between rare earth metals and DTPA in the aqueous phase. Moreover, the extraction rates and the selectivities in the non-equilibrium separations were also analyzed by the extraction model considering the dissociation reactions of the rare earth metal-DTPA complexes in the aqueous stagnant layer. Based on these analyses, we presented an index which is useful for selecting the optimum operation mode. Using this index, we can predict that the selectivities under equilibrium conditions are higher than those under non-equilibrium conditions for Y/Dy and Y/Ho systems, while for Y/Er and Y/Tm systems, higher selectivities are obtained under non-equilibrium conditions. The experimental results were in agreement with predictions by this index. Further, the selectivities in various systems including other chelating agents and extractants were discussed based on this index. (J.P.N.)

  6. Heat transfer in porous medium embedded with vertical plate: Non-equilibrium approach - Part A

    Energy Technology Data Exchange (ETDEWEB)

    Badruddin, Irfan Anjum [Dept. of Mechanical Engineering, University of Malaya, Kuala Lumpur, 50603 (Malaysia); Quadir, G. A. [School of Mechatronic Engineering, University Malaysia Perlis, Pauh Putra, 02600 Arau, Perlis (Malaysia)

    2016-06-08

    Heat transfer in a porous medium embedded with vertical flat plate is investigated by using thermal non-equilibrium model. Darcy model is employed to simulate the flow inside porous medium. It is assumed that the heat transfer takes place by natural convection and radiation. The vertical plate is maintained at isothermal temperature. The governing partial differential equations are converted into non-dimensional form and solved numerically using finite element method. Results are presented in terms of isotherms and streamlines for various parameters such as heat transfer coefficient parameter, thermal conductivity ratio, and radiation parameter.

  7. Heat transfer in porous medium embedded with vertical plate: Non-equilibrium approach - Part A

    International Nuclear Information System (INIS)

    Badruddin, Irfan Anjum; Quadir, G. A.

    2016-01-01

    Heat transfer in a porous medium embedded with vertical flat plate is investigated by using thermal non-equilibrium model. Darcy model is employed to simulate the flow inside porous medium. It is assumed that the heat transfer takes place by natural convection and radiation. The vertical plate is maintained at isothermal temperature. The governing partial differential equations are converted into non-dimensional form and solved numerically using finite element method. Results are presented in terms of isotherms and streamlines for various parameters such as heat transfer coefficient parameter, thermal conductivity ratio, and radiation parameter

  8. The effect of SNR structure on non-equilibrium X-ray spectra

    International Nuclear Information System (INIS)

    Hamilton, A.J.S.; Sarazin, C.L.

    1983-01-01

    A technique is presented for characterizing the ionization structure and consequent thermal X-ray emission of a SNR when non-equilibrium ionization effects are important. The technique allows different theoretical SNR models to be compared and contrasted rapidly in advance of detailed numerical computations. In particular it is shown that the spectrum of a Sedov remnant can probably be applied satisfactorily in a variety of SNR structures, including the reverse shock model advocated by Chevalier (1982) for Type I SN, the isothermal similarity solution of Solinger, Rappaport and Buff (1975), and various inhomogenous or 'messy' structures. (Auth.)

  9. A research on the spatial disparity of China's private economic capital : Based on an Institutional non-equilibrium approach

    NARCIS (Netherlands)

    Jiang, J.; Zhang, J.

    2010-01-01

    In this paper we investigate China’s private economic capital and its spatial disparity from the perspective of institutional non-equilibrium, and then we test the efficiency coefficient of the institutional change of a region and inter-regions,which is analyzed on a special cost-benefit model.The

  10. 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)

  11. Non-equilibrium dilepton production in hadronic transport approaches

    International Nuclear Information System (INIS)

    Staudenmaier, Jan; Weil, Janus; Petersen, Hannah

    2017-01-01

    In this work the non-equilibrium dilepton production from a hadronic transport approach (SMASH) is presented. The dilepton emission from the hadronic stage is of interest for current HADES results measured at GSI in the beam energy range from 1.25 - 3.5 GeV. Also at high collision energies (RHIC/LHC) the later dilute stages of the reaction are dominated by hadronic dynamics. The newly developed hadronic transport approach called SMASH (=Simulating Many Accelerated Strongly-interacting Hadrons) is introduced first. After explaining the basic interaction mechanisms, a comparison of elementary cross sections for pion production to experimental data is shown. The dilepton production within SMASH is explained in detail. The main contribution to the dilepton spectra in the low energy regime of GSI/FAIR/RHIC-BES originates from resonance decays. Results of the dilepton production with SMASH such as invariant mass spectra are shown. (paper)

  12. 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

  13. Quantum gases finite temperature and non-equilibrium dynamics

    CERN Document Server

    Szymanska, Marzena; Davis, Matthew; Gardiner, Simon

    2013-01-01

    The 1995 observation of Bose-Einstein condensation in dilute atomic vapours spawned the field of ultracold, degenerate quantum gases. Unprecedented developments in experimental design and precision control have led to quantum gases becoming the preferred playground for designer quantum many-body systems. This self-contained volume provides a broad overview of the principal theoretical techniques applied to non-equilibrium and finite temperature quantum gases. Covering Bose-Einstein condensates, degenerate Fermi gases, and the more recently realised exciton-polariton condensates, it fills a gap by linking between different methods with origins in condensed matter physics, quantum field theory, quantum optics, atomic physics, and statistical mechanics. Thematically organised chapters on different methodologies, contributed by key researchers using a unified notation, provide the first integrated view of the relative merits of individual approaches, aided by pertinent introductory chapters and the guidance of ed...

  14. Non-equilibrium dynamics near a quantum multicritical point

    International Nuclear Information System (INIS)

    Patra, Ayoti; Mukherjee, Victor; Dutta, Amit

    2011-01-01

    We study the non-equilibrium dynamics of a quantum system close to a quantum multi-critical point (MCP) using the example of a one-dimensional spin-1/2 transverse XY spin chain. We summarize earlier results of defect generenation and fidelity susceptibility for quenching through MCP and close to the MCP, respectively. For a quenching scheme which enables the system to hit the MCP along different paths, we emphasize the role of path on exponents associated with quasicritical points which appear in the scaling relations. Finally, we explicitly derive the scaling of concurrence and negativity for two spin entanglement generated following a slow quenching across the MCP and enlist the results for different quenching schemes. We explicity show the dependence of the scaling on the quenching path and dicuss the limiting situations.

  15. Non-equilibrium spin and charge transport in superconducting heterojunctions

    Energy Technology Data Exchange (ETDEWEB)

    Thalmann, Marcel; Rudolf, Marcel; Braun, Julian; Pietsch, Torsten; Scheer, Elke [Department of Physics, University of Konstanz, Universitaetsstrasse 10, 78464 Konstanz (Germany)

    2015-07-01

    Ferromagnet Superconductance (F/S) junctions are rich in exciting quantum-physical-phenomena, which are still poorly understood but may provide bright prospects for new applications. In contrast to conventional normal-metal proximity systems, Andreev reflection is suppressed for singlet cooper pairs in F/S heterostructures. However, long-range triplet pairing may be observed in S/F systems with non-collinear magnetization or spin-active interfaces. Herein, we investigate non-equilibrium transport properties of lateral S/F heterojunctions, defined via electron beam lithography. In particular we focus microwave- and magneto-transport spectroscopy on conventional type-I (Al, Pb, Zn) and type-II (Nb) superconductors in combination with strong transition metal ferromagnets (Ni, Co, Fe). A cryogenic HF readout platform and advanced electronic filtering is developed and results on Al-based heterojunctions are shown.

  16. Dynamical Symmetries and Causality in Non-Equilibrium Phase Transitions

    Directory of Open Access Journals (Sweden)

    Malte Henkel

    2015-11-01

    Full Text Available Dynamical symmetries are of considerable importance in elucidating the complex behaviour of strongly interacting systems with many degrees of freedom. Paradigmatic examples are cooperative phenomena as they arise in phase transitions, where conformal invariance has led to enormous progress in equilibrium phase transitions, especially in two dimensions. Non-equilibrium phase transitions can arise in much larger portions of the parameter space than equilibrium phase transitions. The state of the art of recent attempts to generalise conformal invariance to a new generic symmetry, taking into account the different scaling behaviour of space and time, will be reviewed. Particular attention will be given to the causality properties as they follow for co-variant n-point functions. These are important for the physical identification of n-point functions as responses or correlators.

  17. 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

  18. Shot noise enhancement from non-equilibrium plasmons in Luttinger liquid junctions

    International Nuclear Information System (INIS)

    Kim, Jaeuk U; Kinaret, Jari M; Choi, Mahn-Soo

    2005-01-01

    We consider a quantum wire double junction system with each wire segment described by a spinless Luttinger model, and study theoretically shot noise in this system in the sequential tunnelling regime. We find that the non-equilibrium plasmonic excitations in the central wire segment give rise to qualitatively different behaviour compared to the case with equilibrium plasmons. In particular, shot noise is greatly enhanced by them, and exceeds the Poisson limit. We show that the enhancement can be explained by the emergence of several current-carrying processes, and that the effect disappears if the channels effectively collapse to one because of fast plasmon relaxation processes, for example

  19. 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.

  20. Upwind MacCormack Euler solver with non-equilibrium chemistry

    Science.gov (United States)

    Sherer, Scott E.; Scott, James N.

    1993-01-01

    A computer code, designated UMPIRE, is currently under development to solve the Euler equations in two dimensions with non-equilibrium chemistry. UMPIRE employs an explicit MacCormack algorithm with dissipation introduced via Roe's flux-difference split upwind method. The code also has the capability to employ a point-implicit methodology for flows where stiffness is introduced through the chemical source term. A technique consisting of diagonal sweeps across the computational domain from each corner is presented, which is used to reduce storage and execution requirements. Results depicting one dimensional shock tube flow for both calorically perfect gas and thermally perfect, dissociating nitrogen are presented to verify current capabilities of the program. Also, computational results from a chemical reactor vessel with no fluid dynamic effects are presented to check the chemistry capability and to verify the point implicit strategy.

  1. 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.

  2. A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

    Science.gov (United States)

    Kretchmer, Joshua S.; Chan, Garnet Kin-Lic

    2018-02-01

    We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

  3. 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.

  4. Observation of non-chemical equilibrium effect on Ar-CO2-H2 thermal plasma model by changing pressure

    International Nuclear Information System (INIS)

    Al-Mamun, Sharif Abdullah; Tanaka, Yasunori; Uesugi, Yoshihiko

    2009-01-01

    The authors developed a two-dimensional one-temperature chemical non-equilibrium (1T-NCE) model of Ar-CO 2 -H 2 inductively coupled thermal plasmas (ICTP) to investigate the effect of pressure variation. The basic concept of one-temperature model is the assumption and treatment of the same energy conservation equation for electrons and heavy particles. The energy conservation equations consider reaction heat effects and energy transfer among the species produced as well as enthalpy flow resulting from diffusion. Assuming twenty two (22) different particles in this model and by solving mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from hundred and ninety eight (198) chemical reactions, chemical non-equilibrium effects were taken into account. Transport and thermodynamic properties of Ar-CO 2 -H 2 thermal plasmas were self-consistently calculated using the first-order approximation of the Chapman-Enskog method. Finally results obtained at atmospheric pressure (760 Torr) and at reduced pressure (500, 300 Torr) were compared with results from one-temperature chemical equilibrium (1T-CE) model. And of course, this comparison supported discussion of chemical non-equilibrium effects in the inductively coupled thermal plasmas (ICTP).

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Controlling Non-Equilibrium Structure Formation on the Nanoscale.

    Science.gov (United States)

    Buchmann, Benedikt; Hecht, Fabian Manfred; Pernpeintner, Carla; Lohmueller, Theobald; Bausch, Andreas R

    2017-12-06

    Controlling the structure formation of gold nanoparticle aggregates is a promising approach towards novel applications in many fields, ranging from (bio)sensing to (bio)imaging to medical diagnostics and therapeutics. To steer structure formation, the DNA-DNA interactions of DNA strands that are coated on the surface of the particles have become a valuable tool to achieve precise control over the interparticle potentials. In equilibrium approaches, this technique is commonly used to study particle crystallization and ligand binding. However, regulating the structural growth processes from the nano- to the micro- and mesoscale remains elusive. Here, we show that the non-equilibrium structure formation of gold nanoparticles can be stirred in a binary heterocoagulation process to generate nanoparticle clusters of different sizes. The gold nanoparticles are coated with sticky single stranded DNA and mixed at different stoichiometries and sizes. This not only allows for structural control but also yields access to the optical properties of the nanoparticle suspensions. As a result, we were able to reliably control the kinetic structure formation process to produce cluster sizes between tens of nanometers up to micrometers. Consequently, the intricate optical properties of the gold nanoparticles could be utilized to control the maximum of the nanoparticle suspension extinction spectra between 525 nm and 600 nm. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. 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.

  11. Non-equilibrium phenomena near vapor-liquid interfaces

    CERN Document Server

    Kryukov, Alexei; Puzina, Yulia

    2013-01-01

    This book presents information on the development of a non-equilibrium approach to the study of heat and mass transfer problems using vapor-liquid interfaces, and demonstrates its application to a broad range of problems. In the process, the following peculiarities become apparent: 1. At vapor condensation on the interface from gas-vapor mixture, non-condensable components can lock up the interface surface and condensation stops completely. 2. At the evolution of vapor film on the heater in superfluid helium (He-II), the boiling mass flux density from the vapor-liquid interface is effectively zero at the macroscopic scale. 3. In problems concerning the motion of He-II bridges inside capillaries filled by vapor, in the presence of axial heat flux the He-II bridge cannot move from the heater as would a traditional liquid, but in the opposite direction instead. Thus the heater attracts the superfluid helium bridge. 4. The shape of liquid-vapor interface at film boiling on the axis-symmetric heaters immersed in l...

  12. 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

  13. Non-equilibrium dynamics due to moving deflagration front at RDX/HTPB interface

    Science.gov (United States)

    Chaudhuri, Santanu; Joshi, Kaushik; Lacevic, Naida

    Reactive dissipative particle dynamics (DPD-RX), a promising tool in characterizing the sensitivity and performance of heterogeneous solid propellants like polymer bonded explosives (PSXs), requires further testing for non-equilibrium dynamics. It is important to understand detailed atomistic chemistry for developing coarse grain reactive models needed for the DPD-RX. In order to obtain insights into combustion chemistry of RDX/HTPB binder, we used reactive molecular dynamics (RMD) to obtain energy up-pumping and reaction mechanisms at RDX/HTPB interface when exposed to a self-sustaining deflagration front. Hot spots are ignited near and away from the heterogeneous interface using the thermal pulse. The results show that the hot spot near interface significantly delays the transition from ignition to deflagration. We will present the mechanical response and the combustion chemistry of HTPB when the propagating deflagration front hits the polymer binder. We will discuss our efforts to incorporate this RMD based chemistry into the DPD-RX which will enable us to perform such non-equilibrium dynamics simulations on large-length scale with microstructural heterogeneities. Funding from DTRA Grant Number HDTRA1-15-1-0034 is acknowledged.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Non-equilibrium thermodynamics of highly rarefied neutron gas under creative and destructive reactions

    International Nuclear Information System (INIS)

    Hayasaka, Hideo

    1978-01-01

    The thermodynamic structures of non-equilibrium steady states of a highly rarefied neutron gas in various media are considered in terms of the irreversible processes due to creative and destructive reactions of neutrons with nuclei of these media and to neutrons supplied from external sources. The respective subsystems of the stationary neutron gas are regarded as imperfect equilibrium systems in the presence of the medium and the external neutron sources, and are treated like different species in a mixture. The entropy production due to neutron-nuclear reactions has a minimum value at the steady state. The distribution function of such a neutron gas is determined from the extremum condition in which entropy does not change, and is expressed as a shifted Boltzmann distribution specified by the respective values of the generalized chemical potential for each energy level. (author)

  19. Molecular sieving through a graphene nanopore: non-equilibrium molecular dynamics simulation

    Institute of Scientific and Technical Information of China (English)

    Chengzhen Sun; Bofeng Bai

    2017-01-01

    Two-dimensional graphene nanopores have shown great promise as ultra-permeable molecular sieves based on their size-sieving effects.We design a nitrogen/hydrogen modified graphene nanopore and conduct a transient non-equilibrium molecular dynamics simulation on its molecular sieving effects.The distinct time-varying molecular crossing numbers show that this special nanopore can efficiently sieve CO2 and H2S molecules from CH4 molecules with high selectivity.By analyzing the molecular structure and pore functionalization-related molecular orientation and permeable zone in the nanopore,density distribution in the molecular adsorption layer on the graphene surface,as well as other features,the molecular sieving mechanisms of graphene nanopores are revealed.Finally,several implications on the design of highly-efficient graphene nanopores,especially for determining the porosity and chemical functionalization,as gas separation membranes are summarized based on the identified phenomena and mechanisms.

  20. Laser Thomson scattering diagnostics of non-equilibrium high pressure plasmas

    International Nuclear Information System (INIS)

    Muraoka, K.; Uchino, K.; Bowden, M.D.; Noguchi, Y.

    2001-01-01

    For various applications of non-equilibrium high pressure plasmas, knowledge of electron properties, such as electron density, electron temperature and/or electron energy distribution function (eedf), is prerequisite for any rational approach to understanding physical and chemical processes occurring in the plasmas. For this purpose, laser Thomson scattering has been successfully applied for the first time to measure the electron properties in plasmas for excimer laser pumping and in microdischarges. Although this diagnostic technique is well established for measurements in high temperature plasmas, its applications to these glow discharge plasmas have had various inherent difficulties, such as a presence of high density neutral particles (>10 21 m -3 ) in the excimer laser pumping discharges and an extremely small plasma size (<0.1 mm) and the presence of nearby walls for microdischarges. These difficulties have been overcome and clear signals have been obtained. The measured results are presented and their implications in the respective discharge phenomena are discussed

  1. HIGH METALLICITY AND NON-EQUILIBRIUM CHEMISTRY IN THE DAYSIDE ATMOSPHERE OF HOT-NEPTUNE GJ 436b

    International Nuclear Information System (INIS)

    Madhusudhan, N.; Seager, S.

    2011-01-01

    We present a detailed analysis of the dayside atmosphere of the hot-Neptune GJ 436b, based on recent Spitzer observations. We report statistical constraints on the thermal and chemical properties of the planetary atmosphere, study correlations between the various molecular species, and discuss scenarios of equilibrium and non-equilibrium chemistry in GJ 436b. We model the atmosphere with a one-dimensional line-by-line radiative transfer code with parameterized molecular abundances and temperature structure. We explore the model parameter space with 10 6 models, using a Markov chain Monte Carlo scheme. Our results encompass previous findings, indicating a paucity of methane, an overabundance of CO and CO 2 , and a slight underabundance of H 2 O, as compared to equilibrium chemistry with solar metallicity. The concentrations of the species are highly correlated. Our best-fit, and most plausible, constraints require a CH 4 mixing ratio of 10 -7 to10 -6 , with CO ≥10 -3 , CO 2 ∼10 -6 to10 -4 , and H 2 O ≤10 -4 ; higher CH 4 would require much higher CO and CO 2 . Based on calculations of equilibrium and non-equilibrium chemistry, we find that the observed abundances can potentially be explained by a combination of high metallicity (∼10x solar) and vertical mixing with K zz ∼ 10 6 -10 7 cm 2 s -1 . The inferred metallicity is enhanced over that of the host star which is known to be consistent with solar metallicity. Our constraints rule out a dayside thermal inversion in GJ 436b. We emphasize that the constraints reported in this work depend crucially on the observations in the two Spitzer channels at 3.6 μm and 4.5 μm. Future observations with warm Spitzer and with the James Webb Space Telescope will be extremely important to improve upon the present constraints on the abundances of carbon species in the dayside atmosphere of GJ 436b.

  2. 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).

  3. 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

  4. 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.

  5. 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.

  6. 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

  7. Measurement and Prediction of Radiative Non-Equilibrium for Air Shocks Between 7-9 km/s

    Science.gov (United States)

    Cruden, Brett A.; Brandis, Aaron M.

    2017-01-01

    The present paper describes a recent characterization of thermochemical non-equilibrium for shock speeds between 7 and 9 km/s in the NASA Ames Electric Arc Shock Tube (EAST) Facility. Data are spectrally resolved from 190-1450 nm and spatially resolved behind the shock front. The data are analyzed in terms of a spectral non-equilibrium metric, defined as the average radiance within +/- 2 cm of the peak. Simulations with DPLR/NEQAIR using different rate chemistries show these conditions to be poorly replicated. The sources of discrepancy are examined, leading to an update to the NEQAIR non-Boltzmann model and DPLR rate chemistry. New parameters for the rate chemistry and non-Boltzmann modeling are reported.

  8. Non-equilibrium physics and evolution—adaptation, extinction, and ecology: a Key Issues review

    International Nuclear Information System (INIS)

    Kussell, E; Vucelja, M

    2014-01-01

    Evolutionary dynamics in nature constitute an immensely complex non-equilibrium process. We review the application of physical models of evolution, by focusing on adaptation, extinction, and ecology. In each case, we examine key concepts by working through examples. Adaptation is discussed in the context of bacterial evolution, with a view toward the relationship between growth rates, mutation rates, selection strength, and environmental changes. Extinction dynamics for an isolated population are reviewed, with emphasis on the relation between timescales of extinction, population size, and temporally correlated noise. Ecological models are discussed by focusing on the effect of spatial interspecies interactions on diversity. Connections between physical processes—such as diffusion, turbulence, and localization—and evolutionary phenomena are highlighted. (key issues reviews)

  9. Behavior of Triple Langmuir Probes in Non-Equilibrium Plasmas

    Science.gov (United States)

    Polzin, Kurt A.; Ratcliffe, Alicia C.

    2018-01-01

    The triple Langmuir probe is an electrostatic probe in which three probe tips collect current when inserted into a plasma. The triple probe differs from a simple single Langmuir probe in the nature of the voltage applied to the probe tips. In the single probe, a swept voltage is applied to the probe tip to acquire a waveform showing the collected current as a function of applied voltage (I-V curve). In a triple probe three probe tips are electrically coupled to each other with constant voltages applied between each of the tips. The voltages are selected such that they would represent three points on the single Langmuir probe I-V curve. Elimination of the voltage sweep makes it possible to measure time-varying plasma properties in transient plasmas. Under the assumption of a Maxwellian plasma, one can determine the time-varying plasma temperature T(sub e)(t) and number density n(sub e)(t) from the applied voltage levels and the time-histories of the collected currents. In the present paper we examine the theory of triple probe operation, specifically focusing on the assumption of a Maxwellian plasma. Triple probe measurements have been widely employed for a number of pulsed and timevarying plasmas, including pulsed plasma thrusters (PPTs), dense plasma focus devices, plasma flows, and fusion experiments. While the equilibrium assumption may be justified for some applications, it is unlikely that it is fully justifiable for all pulsed and time-varying plasmas or for all times during the pulse of a plasma device. To examine a simple non-equilibrium plasma case, we return to basic governing equations of probe current collection and compute the current to the probes for a distribution function consisting of two Maxwellian distributions with different temperatures (the two-temperature Maxwellian). A variation of this method is also employed, where one of the Maxwellians is offset from zero (in velocity space) to add a suprathermal beam of electrons to the tail of the

  10. Error suppression and error correction in adiabatic quantum computation: non-equilibrium dynamics

    International Nuclear Information System (INIS)

    Sarovar, Mohan; Young, Kevin C

    2013-01-01

    While adiabatic quantum computing (AQC) has some robustness to noise and decoherence, it is widely believed that encoding, error suppression and error correction will be required to scale AQC to large problem sizes. Previous works have established at least two different techniques for error suppression in AQC. In this paper we derive a model for describing the dynamics of encoded AQC and show that previous constructions for error suppression can be unified with this dynamical model. In addition, the model clarifies the mechanisms of error suppression and allows the identification of its weaknesses. In the second half of the paper, we utilize our description of non-equilibrium dynamics in encoded AQC to construct methods for error correction in AQC by cooling local degrees of freedom (qubits). While this is shown to be possible in principle, we also identify the key challenge to this approach: the requirement of high-weight Hamiltonians. Finally, we use our dynamical model to perform a simplified thermal stability analysis of concatenated-stabilizer-code encoded many-body systems for AQC or quantum memories. This work is a companion paper to ‘Error suppression and error correction in adiabatic quantum computation: techniques and challenges (2013 Phys. Rev. X 3 041013)’, which provides a quantum information perspective on the techniques and limitations of error suppression and correction in AQC. In this paper we couch the same results within a dynamical framework, which allows for a detailed analysis of the non-equilibrium dynamics of error suppression and correction in encoded AQC. (paper)

  11. Particle creation and non-equilibrium thermodynamical prescription of dark fluids for universe bounded by an event horizon

    OpenAIRE

    Saha, Subhajit; Biswas, Atreyee; Chakraborty, Subenoy

    2015-01-01

    In the present work, flat FRW model of the universe is considered to be an isolated open thermodynamical system where non-equilibrium prescription has been studied using the mechanism of particle creation. In the perspective of recent observational evidences, the matter distribution in the universe is assumed to be dominated by dark matter and dark energy. The dark matter is chosen as dust while for dark energy, the following choices are considered: (i) Perfect fluid with constant equation of...

  12. PAINeT: An object-oriented software package for simulations of flow-field, transport coefficients and flux terms in non-equilibrium gas mixture flows

    Science.gov (United States)

    Istomin, V. A.

    2018-05-01

    The software package Planet Atmosphere Investigator of Non-equilibrium Thermodynamics (PAINeT) has been devel-oped for studying the non-equilibrium effects associated with electronic excitation, chemical reactions and ionization. These studies are necessary for modeling process in shock tubes, in high enthalpy flows, in nozzles or jet engines, in combustion and explosion processes, in modern plasma-chemical and laser technologies. The advantages and possibilities of the package implementation are stated. Within the framework of the package implementation, based on kinetic theory approximations (one-temperature and state-to-state approaches), calculations are carried out, and the limits of applicability of a simplified description of shock-heated air flows and any other mixtures chosen by the user are given. Using kinetic theory algorithms, a numerical calculation of the heat fluxes and relaxation terms can be performed, which is necessary for further comparison of engineering simulation with experi-mental data. The influence of state-to-state distributions over electronic energy levels on the coefficients of thermal conductivity, diffusion, heat fluxes and diffusion velocities of the components of various gas mixtures behind shock waves is studied. Using the software package the accuracy of different approximations of the kinetic theory of gases is estimated. As an example state-resolved atomic ionized mixture of N/N+/O/O+/e- is considered. It is shown that state-resolved diffusion coefficients of neutral and ionized species vary from level to level. Comparing results of engineering applications with those given by PAINeT, recommendations for adequate models selection are proposed.

  13. Progress in Non-equilibrium Green's Functions (PNGF VI)

    International Nuclear Information System (INIS)

    2016-01-01

    The sixth interdisciplinary conference 'Progress in Non-equilibrium Green's Functions' (PNGF6) took place at Lund University, Sweden, on 17-21 August 2015. The conference was attended by 60 scientists, from Europe and overseas, sharing an interest in Green's function methods and/or non-equilibrium phenomena. At the conference, 34 invited and contributed talks were given, together with a poster session with 17 contributions. As its predecessors (Rostock 1999, Dresden 2002, Kiel 2005, Glasgow 2009, Jyväskylä 2012) did, the conference succeeded in gathering different communities for the exchange of recent developments and results. Among the topics of the conference, we mention approaches for strongly correlated systems, improvements of existing perturbative many-body schemes, electron-phonon/-photon interactions in time-dependent treatments, numerical scalability of NEGF approaches, connections with other non-equilibrium methods and concrete physical applications. For the latter, we mention quantum transport, semiconductor kinetics, multiply excited states in atoms and ions, nuclear reactions, high energy physics, quantum cascade lasers, strongly correlated model systems, graphene-nanostructures, optoelectronics, superconductors, spin-dynamics, photovoltaics, excitations in atoms and ions and time-resolved spectroscopy. The present volume contains 20 articles from participants of PNGF6, devoted to these topics. Compared to previous conferences, a completely novel and successful aspect of PNGF6 was the participation of experimentalists among the invited speakers, to establish a connection between emerging experimental techniques (for example, time-dependent spectroscopies) and the theoretical NEGF community. As at the previous PNGF conferences, the atmosphere was friendly and exciting at the same time, favoring vivid and stimulating discussions among experienced scientists, young researchers and students. The conference would not have been

  14. Numerical Analysis on Thermal Non-Equilibrium Process of Laser-Supported Detonation Wave in Axisymmetric Nozzle

    International Nuclear Information System (INIS)

    Shiraishi, Hiroyuki

    2008-01-01

    Numerical Analyses on Laser-Supported Plasma (LSP) have been performed for researching the mechanism of laser absorption occurring in the laser propulsion system. Above all, Laser-Supported Detonation (LSD), categorized as one type of LSP, is considered as one of the most important phenomena because it can generate high pressure and high temperature for performing highly effective propulsion. For simulating generation and propagation of LSD wave, I have performed thermal non-equilibrium analyses by Navier-stokes equations, using a CO 2 gasdynamic laser into an inert gas, where the most important laser absorption mechanism for LSD propagation is Inverse Bremsstrahlung. As a numerical method, TVD scheme taken into account of real gas effects and thermal non-equilibrium effects by using a 2-temperature model, is applied. In this study, I analyze a LSD wave propagating through a conical nozzle, where an inner space of an actual laser propulsion system is simplified

  15. Impact of early stage non-equilibrium dynamics on photon production in relativistic heavy ion collisions

    International Nuclear Information System (INIS)

    Oliva, L; Plumari, S; Scardina, F; Greco, V; Ruggieri, M

    2017-01-01

    In this study we discuss our results on the spectrum of photons emitted from the quark-gluon plasma produced in heavy ion collisions at RHIC energies. Simulating the space-time evolution of the fireball by solving the relativistic Boltzmann transport equation and including two-particle scattering processes with photon emission allows us to make a first step in the description of thermal photons from the QGP as well as of those produced in the pre-equilibrium stage. Indeed, we consider not only a standard Glauber initial condition but also a model in which quarks and gluons are produced in the very early stage through the Schwinger mechanism by the decay of an initial color-electric field. In the latter approach relativistic kinetic equations are coupled in a self-consistent way to field equations. We aim at spotting the impact of early stage non-equilibrium dynamics on the photon production. (paper)

  16. Non-equilibrium steady state of a driven levitated particle with feedback cooling

    International Nuclear Information System (INIS)

    Gieseler, Jan; Novotny, Lukas; Moritz, Clemens; Dellago, Christoph

    2015-01-01

    Laser trapped nanoparticles have been recently used as model systems to study fundamental relations holding far from equilibrium. Here we study a nanoscale silica sphere levitated by a laser in a low density gas. The center of mass motion of the particle is subjected, at the same time, to feedback cooling and a parametric modulation driving the system into a non-equilibrium steady state. Based on the Langevin equation of motion of the particle, we derive an analytical expression for the energy distribution of this steady state showing that the average and variance of the energy distribution can be controlled separately by appropriate choice of the friction, cooling and modulation parameters. Energy distributions determined in computer simulations and measured in a laboratory experiment agree well with the analytical predictions. We analyze the particle motion also in terms of the quadratures and find thermal squeezing depending on the degree of detuning. (paper)

  17. Elliptic flow from non-equilibrium initial condition with a saturation scale

    International Nuclear Information System (INIS)

    Ruggieri, M.; Scardina, F.; Plumari, S.; Greco, V.

    2013-01-01

    A current goal of relativistic heavy-ion collisions experiments is the search for a Color Glass Condensate (CGC) as the limiting state of QCD matter at very high density. In viscous hydrodynamics simulations, a standard Glauber initial condition leads to estimate 4πη/s∼1, while employing the Kharzeev–Levin–Nardi (KLN) modeling of the glasma leads to at least a factor of 2 larger η/s. Within a kinetic theory approach based on a relativistic Boltzmann-like transport simulation, our main result is that the out-of-equilibrium initial distribution reduces the efficiency in building-up the elliptic flow. At RHIC energy we find the available data on v 2 are in agreement with a 4πη/s∼1 also for KLN initial conditions. More generally, our study shows that the initial non-equilibrium in p-space can have a significant impact on the build-up of anisotropic flow

  18. 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.

  19. 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.

  20. Reactive species in non-equilibrium atmospheric-pressure plasmas: Generation, transport, and biological effects

    Energy Technology Data Exchange (ETDEWEB)

    Lu, X., E-mail: luxinpei@hotmail.com [State Key Laboratory of Advanced Electromagnetic Engineering and Technology, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); IFSA Collaborative Innovation Center, Shanghai Jiao Tong University, Shanghai 200240 (China); Naidis, G.V. [Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow 125412 (Russian Federation); Laroussi, M. [Plasma Engineering & Medicine Institute, Old Dominion University, Norfolk, VA 23529 (United States); Reuter, S. [Leibniz Institute for Plasma Science and Technology, Felix-Hausdorff-Strasse 2, 17489 Greifswald (Germany); Graves, D.B. [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA 94720 (United States); Ostrikov, K. [Institute for Future Environments, Queensland University of Technology, Brisbane, QLD 4000 (Australia); School of Physics, Chemistry, and Mechanical Engineering, Queensland University of Technology, Brisbane, QLD 4000 (Australia); Commonwealth Scientific and Industrial Research Organization, P.O.Box 218, Lindfield, NSW 2070 (Australia); School of Physics, The University of Sydney, Sydney, NSW 2006 (Australia)

    2016-05-04

    Non-equilibrium atmospheric-pressure plasmas have recently become a topical area of research owing to their diverse applications in health care and medicine, environmental remediation and pollution control, materials processing, electrochemistry, nanotechnology and other fields. This review focuses on the reactive electrons and ionic, atomic, molecular, and radical species that are produced in these plasmas and then transported from the point of generation to the point of interaction with the material, medium, living cells or tissues being processed. The most important mechanisms of generation and transport of the key species in the plasmas of atmospheric-pressure plasma jets and other non-equilibrium atmospheric-pressure plasmas are introduced and examined from the viewpoint of their applications in plasma hygiene and medicine and other relevant fields. Sophisticated high-precision, time-resolved plasma diagnostics approaches and techniques are presented and their applications to monitor the reactive species and plasma dynamics in the plasma jets and other discharges, both in the gas phase and during the plasma interaction with liquid media, are critically reviewed. The large amount of experimental data is supported by the theoretical models of reactive species generation and transport in the plasmas, surrounding gaseous environments, and plasma interaction with liquid media. These models are presented and their limitations are discussed. Special attention is paid to biological effects of the plasma-generated reactive oxygen and nitrogen (and some other) species in basic biological processes such as cell metabolism, proliferation, survival, etc. as well as plasma applications in bacterial inactivation, wound healing, cancer treatment and some others. Challenges and opportunities for theoretical and experimental research are discussed and the authors’ vision for the emerging convergence trends across several disciplines and application domains is presented to

  1. Strong magnetic fields and non equilibrium dynamics in QCD

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, Niklas

    2017-06-21

    and topology is intriguing and often mysterious, yet central to many of the fundamental mechanisms of nature. As the anomalous violation of classical symmetries in the earliest stages of the universe is conjectured to be responsible for the dominance of matter over anti-matter, researchers attempt to recreate the dynamics of matter under extreme conditions at heavy ion collider experiments and thus understand these challenging mechanisms. In the early universe as well as in present day experiments the emergence of quantum anomalies is tied to out-of-equilibrium systems. In this thesis we focus on a comprehensive attempt at establishing the theoretical foundations of the non-equilibrium description of anomalous and topological dynamics. To this end we present a selection of different techniques and approximation schemes, which are motivated by the properties of the space-time evolution of QCD matter in ultra-relativistic heavy ion collisions. Most importantly we aim to illustrate that the techniques, which are presented here, are applicable to a number of systems in nature, starting from strong-field laser physics to cosmology. The nature of topological effects is much richer in out-of-equilibrium systems and in accord with present progress in the experimental study of anomalous effects, we hope to contribute to the establishment of a novel view on anomalies and topology beyond the previous equilibrium paradigm.

  2. Anomalous non-equilibrium electron transport in one-dimensional quantum nano wire at half-filling: time dependent density renormalization group study

    Energy Technology Data Exchange (ETDEWEB)

    Okumura, M; Onishi, H; Yamada, S; Machida, M, E-mail: okumura@riken.j

    2010-11-01

    We study non-equilibrium properties of one-dimensional Hubbard model by the density-matrix renormalization-group method. First, we demonstrate stability of 'doublon', which characterized by double occupation on a site due to the integrability of the model. Next, we present a kind of anomalous transport caused by the doublons created under strong non-equilibrium conditions in an optical lattice system regarded as an ideal testbed to investigate fundamental properties of the Hubbard model. Finally, we give a result on development of the pair correlation function in a strong non-equilibrium condition. This can be understood as a development of coherence among many excited doublons.

  3. Modeling Complex Chemical Systems: Problems and Solutions

    Science.gov (United States)

    van Dijk, Jan

    2016-09-01

    Non-equilibrium plasmas in complex gas mixtures are at the heart of numerous contemporary technologies. They typically contain dozens to hundreds of species, involved in hundreds to thousands of reactions. Chemists and physicists have always been interested in what are now called chemical reduction techniques (CRT's). The idea of such CRT's is that they reduce the number of species that need to be considered explicitly without compromising the validity of the model. This is usually achieved on the basis of an analysis of the reaction time scales of the system under study, which identifies species that are in partial equilibrium after a given time span. The first such CRT that has been widely used in plasma physics was developed in the 1960's and resulted in the concept of effective ionization and recombination rates. It was later generalized to systems in which multiple levels are effected by transport. In recent years there has been a renewed interest in tools for chemical reduction and reaction pathway analysis. An example of the latter is the PumpKin tool. Another trend is that techniques that have previously been developed in other fields of science are adapted as to be able to handle the plasma state of matter. Examples are the Intrinsic Low Dimension Manifold (ILDM) method and its derivatives, which originate from combustion engineering, and the general-purpose Principle Component Analysis (PCA) technique. In this contribution we will provide an overview of the most common reduction techniques, then critically assess the pros and cons of the methods that have gained most popularity in recent years. Examples will be provided for plasmas in argon and carbon dioxide.

  4. 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.

  5. 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.

  6. Modeling chemical kinetics graphically

    NARCIS (Netherlands)

    Heck, A.

    2012-01-01

    In literature on chemistry education it has often been suggested that students, at high school level and beyond, can benefit in their studies of chemical kinetics from computer supported activities. Use of system dynamics modeling software is one of the suggested quantitative approaches that could

  7. DC electrophoresis and viscosity of realistic salt-free concentrated suspensions: non-equilibrium dissociation-association processes.

    Science.gov (United States)

    Ruiz-Reina, Emilio; Carrique, Félix; Lechuga, Luis

    2014-03-01

    Most of the suspensions usually found in industrial applications are concentrated, aqueous and in contact with the atmospheric CO2. The case of suspensions with a high concentration of added salt is relatively well understood and has been considered in many studies. In this work we are concerned with the case of concentrated suspensions that have no ions different than: (1) those stemming from the charged colloidal particles (the added counterions, that counterbalance their surface charge); (2) the H(+) and OH(-) ions from water dissociation, and (3) the ions generated by the atmospheric CO2 contamination. We call this kind of systems "realistic salt-free suspensions". We show some theoretical results about the electrophoretic mobility of a colloidal particle and the electroviscous effect of realistic salt-free concentrated suspensions. The theoretical framework is based on a cell model that accounts for particle-particle interactions in concentrated suspensions, which has been successfully applied to many different phenomena in concentrated suspensions. On the other hand, the water dissociation and CO2 contamination can be described following two different levels of approximation: (a) by local equilibrium mass-action equations, because it is supposed that the reactions are so fast that chemical equilibrium is attained everywhere in the suspension, or (b) by non-equilibrium dissociation-association kinetic equations, because it is considered that some reactions are not rapid enough to ensure local chemical equilibrium. Both approaches give rise to different results in the range from dilute to semidilute suspensions, causing possible discrepancies when comparing standard theories and experiments concerning transport properties of realistic salt-free suspensions. Copyright © 2013 Elsevier Inc. All rights reserved.

  8. 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

  9. A non-equilibrium 24-hour vasopressin radioimmunoassay: development and basal levels in the rat brain

    International Nuclear Information System (INIS)

    Brinton, R.E.; Deshmukh, P.P.; Chen, A.; Davis, T.P.; Hsiao, S.; Yamamura, H.I.

    1983-01-01

    In this paper the authors report a highly-sensitive non-equilibrium RIA which can be performed within 24 h. To demonstrate the sensitivity of this RIA, brain regions from rat were examined for vasopressin content. (Auth.)

  10. 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.)

  11. 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.

  12. 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

  13. Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA

    Science.gov (United States)

    Papior, Nick; Lorente, Nicolás; Frederiksen, Thomas; García, Alberto; Brandbyge, Mads

    2017-03-01

    We present novel methods implemented within the non-equilibrium Green function code (NEGF) TRANSIESTA based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes (Ne ≥ 1) with individual chemical potentials and electronic temperatures. We describe its novel methods for electrostatic gating, contour optimizations, and assertion of charge conservation, as well as the newly implemented algorithms for optimized and scalable matrix inversion, performance-critical pivoting, and hybrid parallelization. Additionally, a generic NEGF "post-processing" code (TBTRANS/PHTRANS) for electron and phonon transport is presented with several novelties such as Hamiltonian interpolations, Ne ≥ 1 electrode capability, bond-currents, generalized interface for user-defined tight-binding transport, transmission projection using eigenstates of a projected Hamiltonian, and fast inversion algorithms for large-scale simulations easily exceeding 106 atoms on workstation computers. The new features of both codes are demonstrated and bench-marked for relevant test systems.

  14. Non-equilibrium processes in p + Ag collisions at GeV energies

    Science.gov (United States)

    Fidelus, M.; Filges, D.; Goldenbaum, F.; Jarczyk, L.; Kamys, B.; Kistryn, M.; Kistryn, St.; Kozik, E.; Kulessa, P.; Machner, H.; Magiera, A.; Piskor-Ignatowicz, B.; Pysz, K.; Rudy, Z.; Sharma, Sushil K.; Siudak, R.; Wojciechowski, M.; PISA Collaboration

    2017-12-01

    The double differential spectra d2σ /d Ω d E of p , d , t , 3,4,6He, 6,7,8,9Li, 7,9,10Be, and 10,11,12B were measured at seven scattering angles, 15.6∘, 20∘, 35∘, 50∘, 65∘, 80∘, and 100∘, in the laboratory system for proton induced reactions on a silver target. Measurements were done for three proton energies: 1.2, 1.9, and 2.5 GeV. The experimental data were compared to calculations performed by means of two-step theoretical microscopic models. The first step of the reaction was described by the intranuclear cascade model incl4.6 and the second one by four different models (ABLA07, GEM2, gemini++, and SMM) using their standard parameter settings. Systematic deviations of the data from predictions of the models were observed. The deviations were especially large for the forward scattering angles and for the kinetic energy of emitted particles in the range from about 50 to 150 MeV. This suggests that some important non-equilibrium mechanism is lacking in the present day microscopic models of proton-nucleus collisions in the studied beam energy range.

  15. Self-assembled materials and supramolecular chemistry within microfluidic environments: from common thermodynamic states to non-equilibrium structures.

    Science.gov (United States)

    Sevim, S; Sorrenti, A; Franco, C; Furukawa, S; Pané, S; deMello, A J; Puigmartí-Luis, J

    2018-05-01

    Self-assembly is a crucial component in the bottom-up fabrication of hierarchical supramolecular structures and advanced functional materials. Control has traditionally relied on the use of encoded building blocks bearing suitable moieties for recognition and interaction, with targeting of the thermodynamic equilibrium state. On the other hand, nature leverages the control of reaction-diffusion processes to create hierarchically organized materials with surprisingly complex biological functions. Indeed, under non-equilibrium conditions (kinetic control), the spatio-temporal command of chemical gradients and reactant mixing during self-assembly (the creation of non-uniform chemical environments for example) can strongly affect the outcome of the self-assembly process. This directly enables a precise control over material properties and functions. In this tutorial review, we show how the unique physical conditions offered by microfluidic technologies can be advantageously used to control the self-assembly of materials and of supramolecular aggregates in solution, making possible the isolation of intermediate states and unprecedented non-equilibrium structures, as well as the emergence of novel functions. Selected examples from the literature will be used to confirm that microfluidic devices are an invaluable toolbox technology for unveiling, understanding and steering self-assembly pathways to desired structures, properties and functions, as well as advanced processing tools for device fabrication and integration.

  16. LLNL Chemical Kinetics Modeling Group

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K; Mehl, M; Herbinet, O; Curran, H J; Silke, E J

    2008-09-24

    The LLNL chemical kinetics modeling group has been responsible for much progress in the development of chemical kinetic models for practical fuels. The group began its work in the early 1970s, developing chemical kinetic models for methane, ethane, ethanol and halogenated inhibitors. Most recently, it has been developing chemical kinetic models for large n-alkanes, cycloalkanes, hexenes, and large methyl esters. These component models are needed to represent gasoline, diesel, jet, and oil-sand-derived fuels.

  17. An approximate method for calculating composition of the non-equilibrium explosion products of hydrocarbons and oxygen

    International Nuclear Information System (INIS)

    Shargatov, V A; Gubin, S A; Okunev, D Yu

    2016-01-01

    We develop a method for calculating the changes in composition of the explosion products in the case where the complete chemical equilibrium is absent but the bimolecular reactions are in quasi-equilibrium with the exception bimolecular reactions with one of the components of the mixture. We investigate the possibility of using the method of 'quasiequilibrium' for mixtures of hydrocarbons and oxygen. The method is based on the assumption of the existence of the partial chemical equilibrium in the explosion products. Without significant loss of accuracy to the solution of stiff differential equations detailed kinetic mechanism can be replaced by one or two differential equation and a system of algebraic equations. This method is always consistent with the detailed mechanism and can be used separately or in conjunction with the solution of a stiff system for chemically non-equilibrium mixtures replacing it when bimolecular reactions are near to equilibrium. (paper)

  18. An entropy-variables-based formulation of residual distribution schemes for non-equilibrium flows

    Science.gov (United States)

    Garicano-Mena, Jesús; Lani, Andrea; Degrez, Gérard

    2018-06-01

    In this paper we present an extension of Residual Distribution techniques for the simulation of compressible flows in non-equilibrium conditions. The latter are modeled by means of a state-of-the-art multi-species and two-temperature model. An entropy-based variable transformation that symmetrizes the projected advective Jacobian for such a thermophysical model is introduced. Moreover, the transformed advection Jacobian matrix presents a block diagonal structure, with mass-species and electronic-vibrational energy being completely decoupled from the momentum and total energy sub-system. The advantageous structure of the transformed advective Jacobian can be exploited by contour-integration-based Residual Distribution techniques: established schemes that operate on dense matrices can be substituted by the same scheme operating on the momentum-energy subsystem matrix and repeated application of scalar scheme to the mass-species and electronic-vibrational energy terms. Finally, the performance gain of the symmetrizing-variables formulation is quantified on a selection of representative testcases, ranging from subsonic to hypersonic, in inviscid or viscous conditions.

  19. Disassembly of Faceted Macrosteps in the Step Droplet Zone in Non-Equilibrium Steady State

    Directory of Open Access Journals (Sweden)

    Noriko Akutsu

    2017-02-01

    Full Text Available A Wulff figure—the polar graph of the surface tension of a crystal—with a discontinuity was calculated by applying the density matrix renormalization group method to the p-RSOS model, a restricted solid-on-solid model with a point-contact-type step–step attraction. In the step droplet zone in this model, the surface tension is discontinuous around the (111 surface and continuous around the (001 surface. The vicinal surface of 4H-SiC crystal in a Si–Cr–C solution is thought to be in the step droplet zone. The dependence of the vicinal surface growth rate and the macrostep size 〈 n 〉 on the driving force Δ μ for a typical state in the step droplet zone in non-equilibrium steady state was calculated using the Monte Carlo method. In contrast to the known step bunching phenomenon, the size of the macrostep was found to decrease with increasing driving force. The detachment of elementary steps from a macrostep was investigated, and it was found that 〈 n 〉 satisfies a scaling function. Moreover, kinetic roughening was observed for | Δ μ | > Δ μ R , where Δ μ R is the crossover driving force above which the macrostep disappears.

  20. NON-EQUILIBRIUM CHEMISTRY OF DYNAMICALLY EVOLVING PRESTELLAR CORES. II. IONIZATION AND MAGNETIC FIELD

    International Nuclear Information System (INIS)

    Tassis, Konstantinos; Willacy, Karen; Yorke, Harold W.; Turner, Neal J.

    2012-01-01

    We study the effect that non-equilibrium chemistry in dynamical models of collapsing molecular cloud cores has on measurements of the magnetic field in these cores, the degree of ionization, and the mean molecular weight of ions. We find that OH and CN, usually used in Zeeman observations of the line-of-sight magnetic field, have an abundance that decreases toward the center of the core much faster than the density increases. As a result, Zeeman observations tend to sample the outer layers of the core and consistently underestimate the core magnetic field. The degree of ionization follows a complicated dependence on the number density at central densities up to 10 5 cm –3 for magnetic models and 10 6 cm –3 in non-magnetic models. At higher central densities, the scaling approaches a power law with a slope of –0.6 and a normalization which depends on the cosmic-ray ionization rate ζ and the temperature T as (ζT) 1/2 . The mean molecular weight of ions is systematically lower than the usually assumed value of 20-30, and, at high densities, approaches a value of 3 due to the asymptotic dominance of the H + 3 ion. This significantly lower value implies that ambipolar diffusion operates faster.

  1. Transonic flow of steam with non-equilibrium and homogenous condensation

    Science.gov (United States)

    Virk, Akashdeep Singh; Rusak, Zvi

    2017-11-01

    A small-disturbance model for studying the physical behavior of a steady transonic flow of steam with non-equilibrium and homogeneous condensation around a thin airfoil is derived. The steam thermodynamic behavior is described by van der Waals equation of state. The water condensation rate is calculated according to classical nucleation and droplet growth models. The current study is based on an asymptotic analysis of the fluid flow and condensation equations and boundary conditions in terms of the small thickness of the airfoil, small angle of attack, closeness of upstream flow Mach number to unity and small amount of condensate. The asymptotic analysis gives the similarity parameters that govern the problem. The flow field may be described by a non-homogeneous transonic small-disturbance equation coupled with a set of four ordinary differential equations for the calculation of the condensate mass fraction. An iterative numerical scheme which combines Murman & Cole's (1971) method with Simpson's integration rule is applied to solve the coupled system of equations. The model is used to study the effects of energy release from condensation on the aerodynamic performance of airfoils operating at high pressures and temperatures and near the vapor-liquid saturation conditions.

  2. Non-equilibrium solidification of undercooled droplets during ...

    Indian Academy of Sciences (India)

    Unknown

    mathematical model, based on classical theory of heterogeneous nucleation and volume separation of nucleants ... atomization processes working on this principle on a ..... Holman J P 1989 Heat transfer (New Delhi: McGraw Hill Book. Co.) p.

  3. Non-equilibrium thermochemical heat storage in porous media

    DEFF Research Database (Denmark)

    Nagel, T.; Shao, H.; Singh, Ashok

    2013-01-01

    determine reaction kinetics. To advance this technology beyond the laboratory stage requires a thorough theoretical understanding of the multiphysics phenomena and their quantification on a scale relevant to engineering analyses. Here, the theoretical derivation of a macroscopic model for multicomponent...... compressible gas flow through a porous solid is presented along with its finite element implementation where solid-gas reactions occur and both phases have individual temperature fields. The model is embedded in the Theory of Porous Media and the derivation is based on the evaluation of the Clausius......-Duhem inequality. Special emphasis is placed on the interphase coupling via mass, momentum and energy interaction terms and their effects are partially illustrated using numerical examples. Novel features of the implementation of the described model are verified via comparisons to analytical solutions...

  4. Flooding and non-equilibrium in counter-current flows with reference to pressurised water reactors

    International Nuclear Information System (INIS)

    Megahed, M.M.M.

    1981-12-01

    During the refill stage of a Loss of Coolant Accident (LOCA) in a Pressurised Water Reactor (PWR) the effectiveness with which the emergency coolant penetrates to the lower plenum, and hence to the core, is of paramount importance. Results of experimental and theoretical work carried out at the University of Strathclyde on two 1/10 scale planar test sections of a PWR downcomer annulus are presented. The experiments involved the countercurrent flows of air and water and the data were compared with existing flooding correlations for tubes. It was found experimentally that, as the inlet air flowed upwards against two opposing waterfalls, an increase in air flowrate caused the waterfalls to mover closer together until a critical air flowrate was reached where the waterfalls collapsed. A theoretical model defined this collapse condition. It was shown to be analogous to the choked flow of air through a nozzle whose cross sectional area varied with pressure. Previous experimental results for steam-water mixtures on similar test sections and the present air-water data were used to study condensation effects. Non-equilibrium effects were isolated and correlated against the dependent parameters of inlet water flowrate, inlet subcooling and downcomer wall temperature. A theoretical model giving good qualitative and quantitative agreement with experiment was developed. (author)

  5. 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

  6. Dynamical TAP equations for non-equilibrium Ising spin glasses

    DEFF Research Database (Denmark)

    Roudi, Yasser; Hertz, John

    2011-01-01

    We derive and study dynamical TAP equations for Ising spin glasses obeying both synchronous and asynchronous dynamics using a generating functional approach. The system can have an asymmetric coupling matrix, and the external fields can be time-dependent. In the synchronously updated model, the TAP...... equations take the form of self consistent equations for magnetizations at time t+1, given the magnetizations at time t. In the asynchronously updated model, the TAP equations determine the time derivatives of the magnetizations at each time, again via self consistent equations, given the current values...... of the magnetizations. Numerical simulations suggest that the TAP equations become exact for large systems....

  7. Quantifying Non-Equilibrium in Hypersonic Flows Using Entropy Generation

    Science.gov (United States)

    2007-03-01

    do this, two experimental cases performed at the Calspan- University of Buffalo Research Center ( CUBRC ) were modeled using Navier-Stokes based CFD...data provided by the CUBRC hypersonic wind tunnel facility (Holden and Wadhams, 2004). The wall data in Figure 9 and Figure 10 reveals some difference

  8. Contribution from the interaction Hamiltonian to the expectation value of particle number with the non-equilibrium quantum field theory

    International Nuclear Information System (INIS)

    Hotta, Ryuuichi; Morozumi, Takuya; Takata, Hiroyuki

    2012-01-01

    We develop the method analyzing particle number non-conserving phenomena with non-equilibrium quantum field-theory. In this study, we consider a CP violating model with interaction Hamiltonian that breaks particle number conservation. To derive the quantum Boltzmann equation for the particle number, we solve Schwinger-Dyson equation, which are obtained from two particle irreducible closed-time-path (2PI CTP) effective action. In this calculation, we show the contribution from interaction Hamiltonian to the time evolution of expectation value of particle number.

  9. 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.

  10. Hypersonic Transition and Turbulence with Non-Equilibrium Thermochemistry

    Science.gov (United States)

    2009-08-31

    from the literamre. In summary, this AFOSR MURI project has resulted in the production of new knowledge that should significantly improve the accuracy...behavior. The accumulated knowledge and understanding are expected to help development of better dissipation models for compressible flow fields. 2.23.2...8ffipüC<Pressurt Modieung suggestions from physics study <T acautttc Hypersonic Mach numbers Supersonic Mach numbers * skier * *a Subsonic

  11. 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.

  12. Radiation-induced non-equilibrium redox chemistry of plutonium: implications for environmental migration

    International Nuclear Information System (INIS)

    Haschke, J.M.; Siekhaus, W.J.

    2009-01-01

    Static concentrations of plutonium oxidation states in solution and at surfaces in oxide-water systems are identified as non-equilibrium steady states. These kinetically controlled systems are described by redox cycles based on irreversible disproportionation of Pu(IV), Pu(V), and Pu(VI) in OH-bridged intermediate complexes and at OH-covered oxide surfaces. Steady state is fixed by continuous redox cycles driven by radioactivity-promoted electron-transfer and energetically favorable reactions of Pu(III) and Pu(VII) disproportionation products with H2O. A model based on the redox cycles accounts for the high steady-state (Pu) coexisting with Pu(IV) hydrous oxide at pH 0-15 and for predominance of Pu(V) and Pu(VI) in solution. The steady-state (Pu) depends on pH and the surface area of oxide in solution, but not on the initial Pu oxidation state. PuO 2+x formation is attributed to high Pu(V) concentrations existing at water-exposed oxide surfaces. Results infer that migration of Pu in an aqueous environment is controlled by kinetic factors unique to that site and that the predominant oxidation states in solution are Pu(V) and Pu(VI)

  13. Experimental determination of order in non-equilibrium solids using colloidal gels

    International Nuclear Information System (INIS)

    Gao Yongxiang; Kilfoil, Maria

    2004-01-01

    The idea of quantifying order in disordered systems has been introduced recently by Torquato and co-workers (2000 Phys. Rev. E 62 993-1001). We are interested in the application of this idea to measure structure in non-equilibrium systems. Here we focus on gels, using as a model system colloidal gels formed from hard spheres with polymer added to the systems to induce a controlled, weak attraction. To describe the structure of the gels we use real space imaging via confocal microscopy to obtain the full three-dimensional structure. We measure experimentally both translational order and bond angle correlations, defining a new (refined) translational order parameter that is sensitive to long range order in these non-random packings. This metric is also sensitive to anisotropy, which should be important in the many physical situations where an external force is present. The bond angle distribution shows coordinated organization. To give a clearer physical picture for gels, we compare the experimental data to computer generated hard sphere systems

  14. Understanding Non-Equilibrium Charge Transport and Rectification at Chromophore/Metal Interfaces

    Science.gov (United States)

    Darancet, Pierre

    Understanding non-equilibrium charge and energy transport across nanoscale interfaces is central to developing an intuitive picture of fundamental processes in solar energy conversion applications. In this talk, I will discuss our theoretical studies of finite-bias transport at organic/metal interfaces. First, I will show how the finite-bias electronic structure of such systems can be quantitatively described using density functional theory in conjunction with simple models of non-local correlations and bias-induced Stark effects.. Using these methods, I will discuss the conditions of emergence of highly non-linear current-voltage characteristics in bilayers made of prototypical organic materials, and their implications in the context of hole- and electron-blocking layers in organic photovoltaic. In particular, I will show how the use of strongly-hybridized, fullerene-coated metallic surfaces as electrodes is a viable route to maximizing the diodic behavior and electrical functionality of molecular components. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory (Argonne). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357.

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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, ...

  20. Studying effects of non-equilibrium radiative transfer via HPC

    Energy Technology Data Exchange (ETDEWEB)

    Holladay, Daniel [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2018-01-24

    This report presents slides on Ph.D. Research Goals; Local Thermodynamic Equilibrium (LTE) Implications; Calculating an Opacity; Opacity: Pictographic Representation; Opacity: Pictographic Representation; Opacity: Pictographic Representation; Collisional Radiative Modeling; Radiative and Collisional Excitation; Photo and Electron Impact Ionization; Autoionization; The Rate Matrix; Example: Total Photoionization rate; The Rate Coefficients; inlinlte version 1.1; inlinlte: Verification; New capabilities: Rate Matrix – Flexibility; Memory Option Comparison; Improvements over previous DCA solver; Inter- and intra-node load balancing; Load Balance – Full Picture; Load Balance – Full Picture; Load Balance – Internode; Load Balance – Scaling; Description; Performance; xRAGE Simulation; Post-process @ 2hr; Post-process @ 4hr; Post-process @ 8hr; Takeaways; Performance for 1 realization; Motivation for QOI; Multigroup Er; Transport and NLTE large effects (1mm, 1keV); Transport large effect, NLTE lesser (1mm, 750eV); Blastwave Diagnostici – Description & Performance; Temperature Comparison; NLTE has effect on dynamics at wall; NLTE has lesser effect in the foam; Global Takeaways; The end.

  1. 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...

  2. 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

  3. 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.)

  4. 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)

  5. 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)

  6. Flow reactor studies of non-equilibrium plasma-assisted oxidation of n-alkanes.

    Science.gov (United States)

    Tsolas, Nicholas; Lee, Jong Guen; Yetter, Richard A

    2015-08-13

    The oxidation of n-alkanes (C1-C7) has been studied with and without the effects of a nanosecond, non-equilibrium plasma discharge at 1 atm pressure from 420 to 1250 K. Experiments have been performed under nearly isothermal conditions in a flow reactor, where reactive mixtures are diluted in Ar to minimize temperature changes from chemical reactions. Sample extraction performed at the exit of the reactor captures product and intermediate species and stores them in a multi-position valve for subsequent identification and quantification using gas chromatography. By fixing the flow rate in the reactor and varying the temperature, reactivity maps for the oxidation of fuels are achieved. Considering all the fuels studied, fuel consumption under the effects of the plasma is shown to have been enhanced significantly, particularly for the low-temperature regime (T<800 K). In fact, multiple transitions in the rates of fuel consumption are observed depending on fuel with the emergence of a negative-temperature-coefficient regime. For all fuels, the temperature for the transition into the high-temperature chemistry is lowered as a consequence of the plasma being able to increase the rate of fuel consumption. Using a phenomenological interpretation of the intermediate species formed, it can be shown that the active particles produced from the plasma enhance alkyl radical formation at all temperatures and enable low-temperature chain branching for fuels C3 and greater. The significance of this result demonstrates that the plasma provides an opportunity for low-temperature chain branching to occur at reduced pressures, which is typically observed at elevated pressures in thermal induced systems. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

  7. 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.

  8. 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.

  9. Effect of magnetic field on charge imbalance relaxation of non-equilibrium superconductivity

    International Nuclear Information System (INIS)

    Tsuboi, Kazuki; Yagi, Ryuta

    2010-01-01

    We have studied relaxation of charge imbalance of non-equilibrium superconductivity in magnetic field. We found that excess current due to charge imbalance showed striking dependence on magnitude of magnetic field and its orientation. We discussed origin of the relaxation.

  10. Thermodynamics of Growth, Non-Equilibrium Thermodynamics of Bacterial Growth : The Phenomenological and the Mosaic Approach

    NARCIS (Netherlands)

    Westerhoff, Hans V.; Lolkema, Juke S.; Otto, Roel; Hellingwerf, K

    1982-01-01

    Microbial growth is analyzed in terms of mosaic and phenomenological non-equilibrium thermodynamics. It turns out that already existing parameters devised to measure bacterial growth, such as YATP, µ, and Qsubstrate, have as thermodynamic equivalents flow ratio, output flow and input flow. With this

  11. Theoretical investigation of shock stand-off distance for non-equilibrium flows over spheres

    KAUST Repository

    Shen, Hua; WEN, Chih-Yung

    2018-01-01

    We derived a theoretical solution of the shock stand-off distance for a non-equilibrium flow over spheres based on Wen and Hornung’s solution and Olivier’s solution. Compared with previous approaches, the main advantage of the present approach

  12. 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

  13. A general theory of non-equilibrium dynamics of lipid-protein fluid membranes

    DEFF Research Database (Denmark)

    Lomholt, Michael Andersen; Hansen, Per Lyngs; Miao, L.

    2005-01-01

    We present a general and systematic theory of non-equilibrium dynamics of multi-component fluid membranes, in general, and membranes containing transmembrane proteins, in particular. Developed based on a minimal number of principles of statistical physics and designed to be a meso...

  14. Reduction of chemical reaction models

    Science.gov (United States)

    Frenklach, Michael

    1991-01-01

    An attempt is made to reconcile the different terminologies pertaining to reduction of chemical reaction models. The approaches considered include global modeling, response modeling, detailed reduction, chemical lumping, and statistical lumping. The advantages and drawbacks of each of these methods are pointed out.

  15. Effect of Non-Equilibrium Surface Thermochemistry in Simulation of Carbon Based Ablators

    Science.gov (United States)

    Chen, Yih-Kanq; Gokcen, Tahir

    2012-01-01

    This study demonstrates that coupling of a material thermal response code and a flow solver using non-equilibrium gas/surface interaction model provides time-accurate solutions for the multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal-response and AblatioN Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas mass conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between the material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of nonequilibrium gas/surface interaction chemistry between air and the carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

  16. Collective phenomena in the non-equilibrium quark-gluon plasma

    Energy Technology Data Exchange (ETDEWEB)

    Schenke, Bjoern Peter

    2008-07-03

    In this work we study the non-equilibrium dynamics of a quark-gluon plasma, as created in heavy-ion collisions. We investigate how big of a role plasma instabilities can play in the isotropization and equilibration of a quark-gluon plasma. In particular, we determine, among other things, how much collisions between the particles can reduce the growth rate of unstable modes. This is done both in a model calculation using the hard-loop approximation, as well as in a real-time lattice simulation combining both classical Yang-Mills-fields as well as inter-particle collisions. The new extended version of the simulation is also used to investigate jet transport in isotropic media, leading to a cutoff-independent result for the transport coefficient q. The precise determination of such transport coefficients is essential, since they can provide important information about the medium created in heavy ion collisions. In anisotropic media, the effect of instabilities on jet transport is studied, leading to a possible explanation for the experimental observation that high-energy jets traversing the plasma perpendicular to the beam axis experience much stronger broadening in rapidity than in azimuth. The investigation of collective modes in the hard-loop limit is extended to fermionic modes, which are shown to be all stable. Finally, we study the possibility of using high energy photon production as a tool to experimentally determine the anisotropy of the created system. Knowledge of the degree of local momentum-space anisotropy reached in a heavy-ion collision is essential for the study of instabilities and their role for isotropization and thermalization, because their growth rate depends strongly on the anisotropy. (orig.)

  17. Colloidal dispersions in external fields: from equilibrium to non-equilibrium

    Science.gov (United States)

    Lowen, Hartmut

    2010-03-01

    Dispersions of colloidal particles are excellent model systems of classical statistical mechanics in order to understand the principles of self-organization processes. Using an external field (e.g. electric or magnetic field) the effective interaction between the colloidal particles can be tailored and the system can be brought into non-equilibrium in a controlled way. Glass formation after an ultrafast quench in a two-dimensional superparamagnetic binary colloidal mixture [1,2] will be discussed as well as lane [3,4,5,6,7] and band [8] formation in mixtures of charged suspensions and dusty plasmas driven by an electric field. [4pt] References:[0pt] [1] L. Assoud, F. Ebert, P. Keim, R. Messina, G. Maret, H. Lowen, Phys. Rev. Letters 102, 238301 (2009). [0pt] [2] L. Assoud, F. Ebert, P. Keim, R. Messina, G. Maret, H. Lowen, J. Phys.: Condensed Matter 21, 464114 (2009). [0pt] [3] J. Dzubiella, G. P. Hoffmann, H. Lowen, Phys. Rev. E 65, 021402 (1-8) (2002). [0pt] [4] M. E. Leunissen, C. G. Christova, A. P. Hynninen, C. P. Royall, A. I. Campbell, A. Imhof, M. Dijkstra, R. van Roij, A. van Blaaderen, Nature 437, 235 (2005). [0pt] [5] M. Rex, H. Lowen, Phys. Rev. E 75, 051402 (2007). [0pt] [6] M. Rex, C. P. Royall, A. van Blaaderen, H. Lowen, Lane formation in driven colloidal mixtures: is it continuous or discontinuous?, http://arxiv.org/abs/0812.0908 [0pt] [7] K. R. Sutterlin, A. Wysocki, A. V. Ivlev, C. Rath, H. M. Thomas, M. Rubin-Zuzic, W. J. Goedheer, V. E. Fortov, A. M. Lipaev, V. I. Molotkov, O. F. Petrov, G. E. Morfill, H. Lowen, Phys. Rev. Letters 102, 085003 (2009). [0pt] [8] A. Wysocki, H. Lowen, Phys. Rev. E 79, 041408 (2009).

  18. The Influence of Non-Equilibrium Excitation on the Electron Density in One-Dimensional MFD Channel Flow

    Energy Technology Data Exchange (ETDEWEB)

    Eichert, K.; Kaeppeler, H. J. [Institut fuer Plasmaforschung der Technischen Hochschule Stuttgart, Federal Republic of Germany (Germany)

    1966-10-15

    In previous publications, a system of equations was derived from the gas-kinetic description of a multi-component reacting plasma and employed for the calculation of one-dimensional subsonic flows. This system is now extended to include non-equilibrium excitation. No thermal or chemical equilibrium between the various components of the plasma is assumed. The components of the plasma considered are a non-reacting working fluid, an alkali metal vapour as a seeding material, ions of this seeding substance, and electrons. Three levels for the excited states are introduced. The reactions considered are excitation and ionization by electron collisions, and photo-ionization, as well as the corresponding reverse processes. For the reaction velocities, analytical equations are introduced permitting insertion of any excitation or ionization cross-sections of either experimental or theoretical origin. The method employed had been previously suggested by one of the authors. As examples, the degrees of excitation and ionization in the flow of a helium working fluid with 1% caesium seeding through a channel against transverse magnetic fields of 15 and 40 kg at Mach numbers of 0.7 and 0.8, respectively, were calculated. The results of the calculations show that for relatively small magnetic fields there is no rapid rise of the ionization to Saha-equilibrium as a function of electron temperature. A comparison with the results of a calculation neglecting excitation shows that especially for relatively large magnetic fields non-equilibrium excitation has an essential influence on the electron density and its approach to equilibrium. Neglecting excitation, there results a nearly frozen behaviour of the degree of ionization within channel lengths of technical interest for small magnetic fields. (author)

  19. Infinite-mode squeezed coherent states and non-equilibrium statistical mechanics (phase-space-picture approach)

    International Nuclear Information System (INIS)

    Yeh, L.

    1992-01-01

    The phase-space-picture approach to quantum non-equilibrium statistical mechanics via the characteristic function of infinite- mode squeezed coherent states is introduced. We use quantum Brownian motion as an example to show how this approach provides an interesting geometrical interpretation of quantum non-equilibrium phenomena

  20. Kapitza thermal conductance at the interface between Lennard-Jones crystals using non-equilibrium molecular dynamics simulations

    International Nuclear Information System (INIS)

    Merabia, Samy; Termentzidis, Konstantinos

    2012-01-01

    We characterize the thermal Kapitza conductance between Lennard-Jones solids using non-equilibrium molecular dynamics simulations. We consider a series of perfect interfaces between mass-mismatched solids. We show that both the acoustic mismatch model (AMM) and the diffuse mismatch model (DMM) fail to predict the interfacial conductance even for large acoustic mismatched solids. This poor agreement may be explained by the use of equilibrium distributions of phonons in the expression of the conductance. On the other hand, we show that an extension of AMM taking into account the out-of-equilibrium phonon distribution on both sides of the interface leads to a good agreement with the simulation results, even for interfaces between almost similar materials. This opens the way to understand interfacial heat transport across real semi-conductors and dielectrics.

  1. Non-equilibrium thermodynamics, heat transport and thermal waves in laminar and turbulent superfluid helium

    Science.gov (United States)

    Mongiovì, Maria Stella; Jou, David; Sciacca, Michele

    2018-01-01

    This review paper puts together some results concerning non equilibrium thermodynamics and heat transport properties of superfluid He II. A one-fluid extended model of superfluid helium, which considers heat flux as an additional independent variable, is presented, its microscopic bases are analyzed, and compared with the well known two-fluid model. In laminar situations, the fundamental fields are density, velocity, absolute temperature, and heat flux. Such a theory is able to describe the thermomechanical phenomena, the propagation of two sounds in liquid helium, and of fourth sound in superleak. It also leads in a natural way to a two-fluid model on purely macroscopical grounds and allows a small amount of entropy associated with the superfluid component. Other important features of liquid He II arise in rotating situations and in superfluid turbulence, both characterized by the presence of quantized vortices (thin vortex lines whose circulation is restricted by a quantum condition). Such vortices have a deep influence on the transport properties of superfluid helium, as they increase very much its thermal resistance. Thus, heat flux influences the vortices which, in turn, modify the heat flux. The dynamics of vortex lines is the central topic in turbulent superfluid helium. The model is generalized to take into account the vortices in different cases of physical interest: rotating superfluids, counterflow superfluid turbulence, combined counterflow and rotation, and mass flow in addition to heat flow. To do this, the averaged vortex line density per unit volume L, is introduced and its dynamical equations are considered. Linear and non-linear evolution equations for L are written for homogeneous and inhomogeneous, isotropic and anisotropic situations. Several physical experiments are analyzed and the influence of vortices on the effective thermal conductivity of turbulent superfluid helium is found. Transitions from laminar to turbulent flows, from diffusive to

  2. Non-equilibrium phase transition in a spreading process on a timeline

    International Nuclear Information System (INIS)

    Barato, Andre C; Hinrichsen, Haye

    2009-01-01

    We consider a non-equilibrium process on a timeline with discrete sites which evolves following a non-Markovian update rule in such a way that an active site at time t activates one or several sites in the future at time t+Δt. The time intervals Δt are distributed algebraically as (Δt) −1−κ , where 0<κ<1 is a control parameter. Depending on the activation rate, the system displays a non-equilibrium phase transition which may be interpreted as directed percolation transition driven by temporal Lévy flights in the limit of zero space dimensions. The critical properties are investigated by means of extensive numerical simulations and compared with field-theoretic predictions

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. Shear Viscosity of Benzene, Toluene, and p-Xylene by Non-equilibrium Molecular Dynamics Simulations

    International Nuclear Information System (INIS)

    Lee, Song Hi

    2004-01-01

    Green and Kubo showed that the phenomenological coefficients describing many transport processes and time dependent phenomena in general could be written as integrals over a certain type of function called a time correlation function. The Green-Kubo formulas are the formal expressions for hydrodynamic field variables and some of the thermodynamic properties in terms of the microscopic variables of an N-particle system. The identification of microscopic expressions for macroscopic variables is made by a process of comparison of the conservation equations of hydrodynamics with the microscopic equations of change for conserved densities. The importance of these formulas is three-fold: they provide an obvious method for calculating transport coefficients using computer simulation, a convenient starting point for constructing analytic theories for non-equilibrium processes, and an essential information for designing non-equilibrium molecular dynamics (NEMD) algorithm.

  8. 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)

  9. 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.

  10. Effect of Dielectric Barrier Discharge Plasma Actuators on Non-equilibrium Hypersonic Flows

    Science.gov (United States)

    2014-10-28

    results for MIG with the US3D code devel- oped at the University of Minnesota.61 US3D is an unstruc- tured CFD code for hypersonic flow solution used...Effect of dielectric barrier discharge plasma actuators on non-equilibrium hypersonic flows Ankush Bhatia,1 Subrata Roy,1 and Ryan Gosse2 1Applied...a cylindrical body in Mach 17 hypersonic flow is presented. This application focuses on using sinusoidal dielectric barrier discharge plasma actuators

  11. Non-equilibrium effects in the magnetic behavior of Co_3O_4 nanoparticles

    OpenAIRE

    Bisht, Vijay; Rajeev, K. P.

    2011-01-01

    We report detailed studies on non-equilibrium magnetic behavior of antiferromagnetic Co_3O_4 nanoparticles. Temperature and field dependence of magnetization, wait time dependence of magnetic relaxation (aging), memory effects and temperature dependence of specific heat have been investigated to understand the magnetic behavior of these particles. We find that the system shows some features characteristic of nanoparticle magnetism such as bifurcation of field cooled (FC) and zero field cooled...

  12. 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.

  13. Dynamics and non-equilibrium steady state in a system of coupled harmonic oscillators

    Energy Technology Data Exchange (ETDEWEB)

    Ghesquière, Anne, E-mail: Anne.Ghesquiere@nithep.ac.za; Sinayskiy, Ilya, E-mail: sinayskiy@ukzn.ac.za; Petruccione, Francesco, E-mail: petruccione@ukzn.ac.za

    2013-10-15

    A system of two coupled oscillators, each of them coupled to an independent reservoir, is analysed. The analytical solution of the non-rotating wave master equation is obtained in the high-temperature and weak coupling limits. No thermal entanglement is found in the high-temperature limit. In the weak coupling limit the system converges to an entangled non-equilibrium steady state. A critical temperature for the appearance of quantum correlations is found.

  14. Non-equilibrium Thermodynamics and the Production of Entropy Life, Earth, and Beyond

    CERN Document Server

    Kleidon, Axel

    2005-01-01

    The present volume studies the application of concepts from non-equilibrium thermodynamics to a variety of research topics. Emphasis is on the Maximum Entropy Production (MEP) principle and applications to Geosphere-Biosphere couplings. Written by leading researchers form a wide range of background, the book proposed to give a first coherent account of an emerging field at the interface of thermodynamics, geophysics and life sciences.

  15. Non-equilibrium carrier efect in the optical properties of semiconductors

    International Nuclear Information System (INIS)

    Teschke, O.

    1980-01-01

    The time-resolved reflectivity of picosecond pulses from optically excited carrier distributions can provide important information about the energy relaxation rates of hot electrons and holes in semiconductors. the basic optical properties of non-equilibrium carrier distributions of GaAs are discussed. A semi-empirical analysis of the reflectivity spectrum is presented and the contributions of different effects are estimated. The results are in qualitative agreement with recent experiments employing dye lasers. (Author) [pt

  16. Non-equilibrium thermodynamics theory of econometric source discovery for large data analysis

    Science.gov (United States)

    van Bergem, Rutger; Jenkins, Jeffrey; Benachenhou, Dalila; Szu, Harold

    2014-05-01

    Almost all consumer and firm transactions are achieved using computers and as a result gives rise to increasingly large amounts of data available for analysts. The gold standard in Economic data manipulation techniques matured during a period of limited data access, and the new Large Data Analysis (LDA) paradigm we all face may quickly obfuscate most tools used by Economists. When coupled with an increased availability of numerous unstructured, multi-modal data sets, the impending 'data tsunami' could have serious detrimental effects for Economic forecasting, analysis, and research in general. Given this reality we propose a decision-aid framework for Augmented-LDA (A-LDA) - a synergistic approach to LDA which combines traditional supervised, rule-based Machine Learning (ML) strategies to iteratively uncover hidden sources in large data, the artificial neural network (ANN) Unsupervised Learning (USL) at the minimum Helmholtz free energy for isothermal dynamic equilibrium strategies, and the Economic intuitions required to handle problems encountered when interpreting large amounts of Financial or Economic data. To make the ANN USL framework applicable to economics we define the temperature, entropy, and energy concepts in Economics from non-equilibrium molecular thermodynamics of Boltzmann viewpoint, as well as defining an information geometry, on which the ANN can operate using USL to reduce information saturation. An exemplar of such a system representation is given for firm industry equilibrium. We demonstrate the traditional ML methodology in the economics context and leverage firm financial data to explore a frontier concept known as behavioral heterogeneity. Behavioral heterogeneity on the firm level can be imagined as a firm's interactions with different types of Economic entities over time. These interactions could impose varying degrees of institutional constraints on a firm's business behavior. We specifically look at behavioral heterogeneity for firms

  17. 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.

  18. 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

  19. A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

    International Nuclear Information System (INIS)

    Alves, Giselle M; Kremer, Gilberto M; Marques, Wilson Jr; Soares, Ana Jacinta

    2011-01-01

    The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman–Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal–diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode

  20. A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

    Science.gov (United States)

    Alves, Giselle M.; Kremer, Gilberto M.; Marques, Wilson, Jr.; Jacinta Soares, Ana

    2011-03-01

    The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman-Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal-diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode.

  1. Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics

    Science.gov (United States)

    Futera, Zdenek; English, Niall J.

    2017-07-01

    The response of water to externally applied electric fields is of central relevance in the modern world, where many extraneous electric fields are ubiquitous. Historically, the application of external fields in non-equilibrium molecular dynamics has been restricted, by and large, to relatively inexpensive, more or less sophisticated, empirical models. Here, we report long-time non-equilibrium ab initio molecular dynamics in both static and oscillating (time-dependent) external electric fields, therefore opening up a new vista in rigorous studies of electric-field effects on dynamical systems with the full arsenal of electronic-structure methods. In so doing, we apply this to liquid water with state-of-the-art non-local treatment of dispersion, and we compute a range of field effects on structural and dynamical properties, such as diffusivities and hydrogen-bond kinetics.

  2. Monte-Carlo simulation of the evolution of point defects in solids under non-equilibrium conditions

    International Nuclear Information System (INIS)

    Maurice, Francoise; Doan, N.V.

    1981-11-01

    This report was written in order to serve as a guide for courageous users who want to tackle the problem of the evolution of point defect populations in a solid under non-equilibrium conditions by the Monte-Carlo technique. The original program, developed by Lanore in her swelling investigations on solids under irradiation by different particles, was generalized in order to take into account the effects and the phenomena related to the presence of solute atoms. Detailed descriptions of the simulation model, computational procedures and formulae used in the calculations are given. Two examples are shown to illustrate the applications to the swelling phenomenon: first, the effect to temperature or dose rate changes on void-swelling in electron-irradiated copper; second, the influence of solute atoms on the void nucleation in electron-irradiated nickel [fr

  3. Particle creation and non-equilibrium thermodynamical prescription of dark fluids for universe bounded by an event horizon

    Science.gov (United States)

    Saha, Subhajit; Biswas, Atreyee; Chakraborty, Subenoy

    2015-03-01

    In the present work, flat FRW model of the universe is considered to be an isolated open thermodynamical system where non-equilibrium prescription has been studied using the mechanism of particle creation. In the perspective of recent observational evidences, the matter distribution in the universe is assumed to be dominated by dark matter and dark energy. The dark matter is chosen as dust while for dark energy, the following choices are considered: (i) Perfect fluid with constant equation of state and (ii) Holographic dark energy. In both the cases, the validity of generalized second law of thermodynamics (GSLT) which states that the total entropy of the fluid as well as that of the horizon should not decrease with the evolution of the universe, has been examined graphically for universe bounded by the event horizon. It is found that GSLT holds in both the cases with some restrictions on the interacting coupling parameter.

  4. Chemical model reduction under uncertainty

    KAUST Repository

    Malpica Galassi, Riccardo; Valorani, Mauro; Najm, Habib N.; Safta, Cosmin; Khalil, Mohammad; Ciottoli, Pietro P.

    2017-01-01

    A general strategy for analysis and reduction of uncertain chemical kinetic models is presented, and its utility is illustrated in the context of ignition of hydrocarbon fuel–air mixtures. The strategy is based on a deterministic analysis

  5. 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

  6. Non-equilibrium magnetic colloidal dispersions at liquid-air interfaces: dynamic patterns, magnetic order and self-assembled swimmers

    International Nuclear Information System (INIS)

    Snezhko, Alexey

    2011-01-01

    Colloidal dispersions of interacting particles subjected to an external periodic forcing often develop nontrivial self-assembled patterns and complex collective behavior. A fundamental issue is how collective ordering in such non-equilibrium systems arises from the dynamics of discrete interacting components. In addition, from a practical viewpoint, by working in regimes far from equilibrium new self-organized structures which are generally not available through equilibrium thermodynamics can be created. In this review spontaneous self-assembly phenomena in magnetic colloidal dispersions suspended at liquid-air interfaces and driven out of equilibrium by an alternating magnetic field are presented. Experiments reveal a new type of nontrivially ordered self-assembled structures emerging in such systems in a certain range of excitation parameters. These dynamic structures emerge as a result of the competition between magnetic and hydrodynamic forces and have complex unconventional magnetic ordering. Nontrivial self-induced hydrodynamic fields accompany each out-of-equilibrium pattern. Spontaneous symmetry breaking of the self-induced surface flows leading to a formation of self-propelled microstructures has been discovered. Some features of the self-localized structures can be understood in the framework of the amplitude equation (Ginzburg-Landau type equation) for parametric waves coupled to the conservation law equation describing the evolution of the magnetic particle density and the Navier-Stokes equation for hydrodynamic flows. To understand the fundamental microscopic mechanisms governing self-assembly processes in magnetic colloidal dispersions at liquid-air interfaces a first-principle model for a non-equilibrium self-assembly is presented. The latter model allows us to capture in detail the entire process of out-of-equilibrium self-assembly in the system and reproduces most of the observed phenomenology. (topical review)

  7. Radicals and Non-Equilibrium Processes in Low-Temperature Plasmas

    Science.gov (United States)

    Petrović, Zoran; Mason, Nigel; Hamaguchi, Satoshi; Radmilović-Radjenović, Marija

    2007-06-01

    Serbian Academy of Sciences and Arts and Institute of Physics, Belgrade. Each Symposium has sought to highlight a key topic of plasma research and the 5th EU - Japan symposium explored the role of Radicals and Non-Equilibrium Processes in Low-Temperature Plasmas since these are key elements of plasma processing. Other aspects of technologies for manufacturing integrated circuits were also considered. Unlike bio-medicine and perhaps politics, in plasma processing free radicals are `good radicals' but their kinetics are difficult to understand since there remains little data on their collisions with electrons and ions. One of the goals of the symposium was to facilitate communication between experimentalists and theorists in binary collision physics with plasma modellers and practitioners of plasma processing in order to optimize efforts to provide much needed data for both molecules and radicals of practical importance. The non-equilibrium nature of plasmas is critical in the efficient manufacturing of high resolution structures by anisotropic plasma etching on Si wafers since they allow separate control of the directionality and energy of ions and provide a high level of separation between the mean energies of electrons and ions. As nanotechnologies become practical, plasma processing may play a key role, not only in manufacturing of integrated circuits, but also for self-organization of massively parallel manufacturing of nanostructures. In this Symposium the key issues that are hindering the development of such new, higher resolution technologies were discussed and some possible solutions were proposed. In particular, damage control, fast neutral etching, processes at surface and modeling of profiles were addressed in several of the lectures. A wide range of topics are covered in this book including atomic and molecular collision physics - primarily focused towards formation and analysis of radicals, basic swarm data and breakdown kinetics, basic kinetics of RF and DC

  8. Temperature control in molecular dynamic simulations of non-equilibrium processes

    International Nuclear Information System (INIS)

    Toton, Dawid; Lorenz, Christian D; Rompotis, Nikolaos; Martsinovich, Natalia; Kantorovich, Lev

    2010-01-01

    Thermostats are often used in various condensed matter problems, e.g. when a biological molecule undergoes a transformation in a solution, a crystal surface is irradiated with energetic particles, a crack propagates in a solid upon applied stress, two surfaces slide with respect to each other, an excited local phonon dissipates its energy into a crystal bulk, and so on. In all of these problems, as well as in many others, there is an energy transfer between different local parts of the entire system kept at a constant temperature. Very often, when modelling such processes using molecular dynamics simulations, thermostatting is done using strictly equilibrium approaches serving to describe the NVT ensemble. In this paper we critically discuss the applicability of such approaches to non-equilibrium problems, including those mentioned above, and stress that the correct temperature control can only be achieved if the method is based on the generalized Langevin equation (GLE). Specifically, we emphasize that a meaningful compromise between computational efficiency and a physically appropriate implementation of the NVT thermostat can be achieved, at least for solid state and surface problems, if the so-called stochastic boundary conditions (SBC), recently derived from the GLE (Kantorovich and Rompotis 2008 Phys. Rev. B 78 094305), are used. For SBC, the Langevin thermostat is only applied to the outer part of the simulated fragment of the entire system which borders the surrounding environment (not considered explicitly) serving as a heat bath. This point is illustrated by comparing the performance of the SBC and some of the equilibrium thermostats in two problems: (i) irradiation of the Si(001) surface with an energetic CaF 2 molecule using an ab initio density functional theory based method, and (ii) the tribology of two amorphous SiO 2 surfaces coated with self-assembled monolayers of methyl-terminated hydrocarbon alkoxylsilane molecules using a classical atomistic

  9. Modeling of turbulent chemical reaction

    Science.gov (United States)

    Chen, J.-Y.

    1995-01-01

    Viewgraphs are presented on modeling turbulent reacting flows, regimes of turbulent combustion, regimes of premixed and regimes of non-premixed turbulent combustion, chemical closure models, flamelet model, conditional moment closure (CMC), NO(x) emissions from turbulent H2 jet flames, probability density function (PDF), departures from chemical equilibrium, mixing models for PDF methods, comparison of predicted and measured H2O mass fractions in turbulent nonpremixed jet flames, experimental evidence of preferential diffusion in turbulent jet flames, and computation of turbulent reacting flows.

  10. 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.

  11. 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)

  12. Experimental investigation of a non-equilibrium expansion flow after hydrogen/air combustion in hypersonic ramjet engines; Experimentelle Untersuchungen zur Nichtgleichgewichtsexpansionsstroemung nach Wasserstoff/Luft-Verbrennung in Hyperschall-Staustrahltriebwerken

    Energy Technology Data Exchange (ETDEWEB)

    Weisgerber, H.

    2002-03-01

    The exhaust gas flow in the model thrust nozzle under investigation is characterized by chemical and thermal (vibrational) non-equilibrium which is experimentally detected by differing rotational and vibrational temperatures in the supersonic region of the nozzle. An analytical method to determine the vibrational relaxation time from expansion experiments is presented and validated using literature data. The nitrogen vibrational temperature at the nozzle exit strongly depends on the relaxation time of collisions with water molecules; for this process a correlation from the literature is selected. The measurements are completed by an experimental and numerical analysis of velocimetry tracer particle motion in flows with strong velocity gradients and an experimental investigation of the causes and effects of laser beam distortions occurring in high enthalpy flows. So a reliable database is presented for a reacting flow in a model nozzle of rectangular cross-section which was already used to validate a CFD code including the model of thermal non-equilibrium effects. (orig.) [German] Die Stroemung eines Abgases in der untersuchten Modellschubduese ist charakterisiert durch chemisches und thermisches (vibratorisches) Nichtgleichgewicht, das durch die Abweichung der Vibrations- von der Rotationstemperatur des Stickstoffmolekuels im Ueberschallteil der Duese experimentell belegt wird. Eine Methode zur analytischen Ermittlung der Vibrationsrelaxationszeit aus Expansionsexperimenten wird vorgestellt und anhand von Literaturdaten validiert. Die entscheidende Groesse fuer die Vibrationstemperatur des Stickstoffs am Duesenaustritt ist die Relaxationszeit beim Stoss mit einem Wassermolekuel; aus den fuer diesen Vorgang vorliegenden Literaturangaben wird eine Korrelation ausgewaehlt. Zur Absicherung der Messungen wird zum einen das Folgeverhalten von zur Geschwindigkeitsmessung zugefuegten Partikeln in Stroemungen mit starken Geschwindigkeitsgradienten experimentell und

  13. A Study of the Polycondensation of (Tetrahydroxy(TetraarylCyclotetrasiloxanes under Equilibrium and Non-Equilibrium Conditions in the Presence and Absence of Montmorillonite

    Directory of Open Access Journals (Sweden)

    Nataliya N. Makarova

    2018-04-01

    Full Text Available Oligo- and polycyclosiloxanes were obtained by the polycondensation of (tetrahydroxy(tetraarylcyclotetrasiloxanes in equilibrium and non-equilibrium conditions in the presence and absence of montmorillonite (MMT. Their composition and the structures of their components were investigated by infrared (IR spectroscopy, 29Si nuclear magnetic resonance (NMR spectroscopy, atmospheric pressure chemical ionization (APCI mass spectrometry, powder X-ray diffraction (XRD, and gel-penetrating chromatography (GPC. Also, a comparison of polymers formed in the presence of MMT and via anionic polymerization was performed showing differences in their structures.

  14. 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

  15. 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

  16. 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.

  17. Enhancement of Combustion and Flame Stabilization Using Transient Non-Equilibrium Plasma

    Science.gov (United States)

    2007-03-31

    Plasma Chemistry, Taormina, Italy, ISPC-564, 22-27 June 2003. 8Ozlem, M.Y., Saveliev A.V., Porshnev, P.I., Fridman, A., Kennedy, L.A., "Non-Equilibrium...Kennedy, L.A., Saveliev , A. and Yardimci, O.M., "Gliding Arc Gas Discharge," Progress in Energy and Combustion Science, Vol. 25,1999, pp. 211-231...34Optical Diagnostics of Atmospheric Pressure Air Plasmas,"Plasma Sources Science and Technology, Vol. 12, May 2003, pp. 125-138.31Ozlem, M.Y., Saveliev

  18. Theory of stellar atmospheres an introduction to astrophysical non-equilibrium quantitative spectroscopic analysis

    CERN Document Server

    Hubeny, Ivan

    2015-01-01

    This book provides an in-depth and self-contained treatment of the latest advances achieved in quantitative spectroscopic analyses of the observable outer layers of stars and similar objects. Written by two leading researchers in the field, it presents a comprehensive account of both the physical foundations and numerical methods of such analyses. The book is ideal for astronomers who want to acquire deeper insight into the physical foundations of the theory of stellar atmospheres, or who want to learn about modern computational techniques for treating radiative transfer in non-equilibrium situations. It can also serve as a rigorous yet accessible introduction to the discipline for graduate students.

  19. 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.)

  20. Microcavity quantum-dot systems for non-equilibrium Bose-Einstein condensation

    International Nuclear Information System (INIS)

    Piper, I M; Ediger, M; Wilson, A M; Wu, Y; Phillips, R T; Eastham, P R; Hugues, M; Hopkinson, M

    2010-01-01

    We review the practical conditions required to achieve a non-equilibrium BEC driven by quantum dynamics in a system comprising a microcavity field mode and a distribution of localised two-level systems driven to a step-like population inversion profile. A candidate system based on eight 3.8nm layers of In 0.23 Ga 0.77 As in GaAs shows promising characteristics with regard to the total dipole strength which can be coupled to the field mode.

  1. Depletion of superfluidity in a disordered non-equilibrium quantum condensate

    Energy Technology Data Exchange (ETDEWEB)

    Janot, Alexander; Rosenow, Bernd [Institut fuer Theoretische Physik, Universitaet Leipzig, 04009 Leipzig (Germany); Hyart, Timo [Institute of Physics, Leiden University, Niels Bohrweg 2, 2333 CA Leiden (Netherlands); Eastham, Paul [School of Physics, Trinity College, Dublin 2 (Ireland)

    2013-07-01

    Observations of quantum coherence in driven systems, e.g. polariton condensates, have strongly stimulated experimental as well as theoretical efforts during the last decade. We analyze the superfluid stiffness of a non-equilibrium quantum-condensate in a disordered environment taking gain and loss of particles into account. To this end a modified effective Gross-Pitaevskii equation is employed. We find that the disorder-driven depletion of superfluidity is strongly enhanced due to the gain-loss mechanism. It turns out that the condensate remains stiff at finite length scales only.

  2. Ultrafast electron diffraction from non-equilibrium phonons in femtosecond laser heated Au films

    Energy Technology Data Exchange (ETDEWEB)

    Chase, T. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Applied Physics, Stanford University, Stanford, California 94305 (United States); Trigo, M.; Reid, A. H.; Dürr, H. A. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Li, R.; Vecchione, T.; Shen, X.; Weathersby, S.; Coffee, R.; Hartmann, N.; Wang, X. J. [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Reis, D. A. [Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Applied Physics, Stanford University, Stanford, California 94305 (United States); PULSE Institute, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States)

    2016-01-25

    We use ultrafast electron diffraction to detect the temporal evolution of non-equilibrium phonons in femtosecond laser-excited ultrathin single-crystalline gold films. From the time-dependence of the Debye-Waller factor, we extract a 4.7 ps time-constant for the increase in mean-square atomic displacements. The observed increase in the diffuse scattering intensity demonstrates that the energy transfer from laser-heated electrons to phonon modes near the X and K points in the Au fcc Brillouin zone proceeds with timescales of 2.3 and 2.9 ps, respectively, faster than the Debye-Waller average mean-square displacement.

  3. Microcavity quantum-dot systems for non-equilibrium Bose-Einstein condensation

    Energy Technology Data Exchange (ETDEWEB)

    Piper, I M; Ediger, M; Wilson, A M; Wu, Y; Phillips, R T [Cavendish Laboratory, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Eastham, P R [School of Physics, Trinity College Dublin, Dublin 2 (Ireland); Hugues, M; Hopkinson, M, E-mail: imp24@cam.ac.u [Department of Electronic and Electrical Engineering, University of Sheffield, Mappin Street, Sheffield, S1 3JD (United Kingdom)

    2010-09-01

    We review the practical conditions required to achieve a non-equilibrium BEC driven by quantum dynamics in a system comprising a microcavity field mode and a distribution of localised two-level systems driven to a step-like population inversion profile. A candidate system based on eight 3.8nm layers of In{sub 0.23}Ga{sub 0.77}As in GaAs shows promising characteristics with regard to the total dipole strength which can be coupled to the field mode.

  4. 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...

  5. 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...

  6. Chemical model reduction under uncertainty

    KAUST Repository

    Najm, Habib; Galassi, R. Malpica; Valorani, M.

    2016-01-01

    We outline a strategy for chemical kinetic model reduction under uncertainty. We present highlights of our existing deterministic model reduction strategy, and describe the extension of the formulation to include parametric uncertainty in the detailed mechanism. We discuss the utility of this construction, as applied to hydrocarbon fuel-air kinetics, and the associated use of uncertainty-aware measures of error between predictions from detailed and simplified models.

  7. Chemical model reduction under uncertainty

    KAUST Repository

    Najm, Habib

    2016-01-05

    We outline a strategy for chemical kinetic model reduction under uncertainty. We present highlights of our existing deterministic model reduction strategy, and describe the extension of the formulation to include parametric uncertainty in the detailed mechanism. We discuss the utility of this construction, as applied to hydrocarbon fuel-air kinetics, and the associated use of uncertainty-aware measures of error between predictions from detailed and simplified models.

  8. Integral Method for the Assessment of U-RANS Effectiveness in Non-Equilibrium Flows and Heat Transfer

    Science.gov (United States)

    Pond, Ian; Edabi, Alireza; Dubief, Yves; White, Christopher

    2015-11-01

    Reynolds Average Navier Stokes (RANS) modeling has established itself as a critical design tool in many engineering applications, thanks to its superior computational efficiency. The drawbacks of RANS models are well known, but not necessarily well understood: poor prediction of transition, non equilibrium flows, mixing and heat transfer, to name the ones relevant to our study. In the present study, we use a DNS of a reciprocating channel flow driven by an oscillating pressure gradient to test several low- and high-Reynolds RANS models. Temperature is introduced as a passive scalar to study heat transfer modeling. Low-Reynolds models manage to capture the overall physics of wall shear and heat flux well, yet with some phase discrepancies, whereas high Reynolds models fail. Under the microscope of the integral method for wall shear and wall heat flux, the qualitative agreement appears more serendipitous than driven by the ability of the models to capture the correct physics. The integral method is shown to be more insightful in the benchmarking of RANS models than the typical comparisons of statistical quantities. The authors acknowledges the support of NSF and DOE under grant NSF/DOE 1258697 (VT) and 1258702 (NH).

  9. 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

    Living cells are hierarchically self-organized forms of active soft matter: molecules on the nanometer scale form functional structures and organelles on the micron scale, which then compose cells on the scale of 10s of microns. While the biological functions of intracellular organelles are defined by the composition and properties of the structures themselves, how those bulk properties emerge from the properties and interactions of individual molecules remains poorly understood. Actin, a globular protein which self-assembles into dynamic semi-flexible polymers, is the basic structural material of cells and the major component of many functional organelles. In this thesis, I have used purified actin as a model system to explore the interplay between molecular-scale dynamics and organelle-scale functionality, with particular focus on the role of molecular-scale non-equilibrium activity. One of the most canonical forms of molecular-scale non-equilibrium activity is that of mechanoenzymes, also called motor proteins. These proteins utilized the free energy liberated by hydrolysis of ATP to perform mechanical work, thereby introducing non-equilibrium "active" stresses on the molecular scale. Combining experiments with mathematical modeling, we demonstrate in this thesis that non-equilibrium motor activity is sufficient to drive self-organization and pattern formation of the multimeric actin-binding motor protein Myosin II on 1D reconstituted actomyosin bundles. Like myosin, actin is itself an ATPase. However, nono-equilibrium ATP hydrolysis on actin is known to regulate the stability and assembly kinetics of actin filaments rather than generate active stresses per se. At the level of single actin filaments, the inhomogeneous nucleotide composition generated along the filament length by hydrolysis directs binding of regulatory proteins like cofilin, which mediate filament disassembly and thereby accelerate actin filament turnover. The concequences of this non-equilibrium

  10. 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

  11. 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.

  12. 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

  13. 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

  14. 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.)

  15. 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

  16. Electron density measurement of non-equilibrium atmospheric pressure plasma using dispersion interferometer

    Science.gov (United States)

    Yoshimura, Shinji; Kasahara, Hiroshi; Akiyama, Tsuyoshi

    2017-10-01

    Medical applications of non-equilibrium atmospheric plasmas have recently been attracting a great deal of attention, where many types of plasma sources have been developed to meet the purposes. For example, plasma-activated medium (PAM), which is now being studied for cancer treatment, has been produced by irradiating non-equilibrium atmospheric pressure plasma with ultrahigh electron density to a culture medium. Meanwhile, in order to measure electron density in magnetic confinement plasmas, a CO2 laser dispersion interferometer has been developed and installed on the Large Helical Device (LHD) at the National Institute for Fusion Science, Japan. The dispersion interferometer has advantages that the measurement is insensitive to mechanical vibrations and changes in neutral gas density. Taking advantage of these properties, we applied the dispersion interferometer to electron density diagnostics of atmospheric pressure plasmas produced by the NU-Global HUMAP-WSAP-50 device, which is used for producing PAM. This study was supported by the Grant of Joint Research by the National Institutes of Natural Sciences (NINS).

  17. Ion acceleration in non-equilibrium plasmas driven by fast drifting electron

    Energy Technology Data Exchange (ETDEWEB)

    Castro, G. [INFN- Laboratori Nazionali del Sud, via S.Sofia 62, 95123 Catania (Italy); Università degli Studi di Catania, Dipartimento di Fisica e Astronomia, V. S.Sofia 64, 95123 Catania (Italy); Di Bartolo, F., E-mail: fdibartolo@unime.it [Università di Messina, V.le F. Stagno D’Alcontres 31, 98166, Messina (Italy); Gambino, N. [INFN- Laboratori Nazionali del Sud, via S.Sofia 62, 95123 Catania (Italy); Università degli Studi di Catania, Dipartimento di Metodologie Fisiche e Chimiche per L’ingegneria, Viale A.Doria 6, 95125 Catania (Italy); Mascali, D. [INFN- Laboratori Nazionali del Sud, via S.Sofia 62, 95123 Catania (Italy); CSFNSM, Viale A. Doria 6, 95125 Catania (Italy); Romano, F.P. [INFN- Laboratori Nazionali del Sud, via S.Sofia 62, 95123 Catania (Italy); CNR-IBAM Via Biblioteca 4, 95124 Catania (Italy); Anzalone, A.; Celona, L.; Gammino, S. [INFN- Laboratori Nazionali del Sud, via S.Sofia 62, 95123 Catania (Italy); Di Giugno, R. [INFN- Laboratori Nazionali del Sud, via S.Sofia 62, 95123 Catania (Italy); Università degli Studi di Catania, Dipartimento di Fisica e Astronomia, V. S.Sofia 64, 95123 Catania (Italy); Lanaia, D. [INFN- Laboratori Nazionali del Sud, via S.Sofia 62, 95123 Catania (Italy); Miracoli, R. [INFN- Laboratori Nazionali del Sud, via S.Sofia 62, 95123 Catania (Italy); Università degli Studi di Catania, Dipartimento di Fisica e Astronomia, V. S.Sofia 64, 95123 Catania (Italy); Serafino, T. [CSFNSM, Viale A. Doria 6, 95125 Catania (Italy); Tudisco, S. [INFN- Laboratori Nazionali del Sud, via S.Sofia 62, 95123 Catania (Italy); CSFNSM, Viale A. Doria 6, 95125 Catania (Italy)

    2013-05-01

    We hereby present results on ion acceleration mechanisms in non equilibrium plasmas generated by microwaves or high intensity laser pulses. Experiments point out that in magnetized plasmas X–B conversion takes place for under resonance values of the magnetic field, i.e. an electromagnetic mode is converted into an electrostatic wave. The strong self-generated electric field, of the order of 10{sup 7} V/m, causes a E × B drift which accelerates both ions and electrons, as it is evident by localized sputtering in the plasma chamber. These fields are similar (in magnitude) to the ones obtainable in laser generated plasmas at intensity of 10{sup 12} W/cm{sup 2}. In this latter case, we observe that the acceleration mechanism is driven by electrons drifting much faster than plasma bulk, thus generating an extremely strong electric field ∼10{sup 7} V/m. The two experiments confirm that ions acceleration at low energy is possible with table-top devices and following complementary techniques: i.e. by using microwave-driven (producing CW beams) plasmas, or non-equilibrium laser-driven plasmas (producing pulsed beams). Possible applications involve ion implantation, materials surface modifications, ion beam assisted lithography, etc.

  18. 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).

  19. 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.

  20. 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).

  1. 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)

  2. Effect of Non-Equilibrium Condensation on Force Coefficients in Transonic Airfoil Flow

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Seung Min; Kang, Hui Bo; Kwon, Young Doo; Kwon, Soon Bum [Kyungpook National Univeristy, Daegu (Korea, Republic of); Jeon, Heung Kyun [Daegu Health College, Daegu (Korea, Republic of)

    2014-12-15

    The present study investigated the effects of non-equilibrium condensation with the angle of attack on the coefficients of pressure, lift, and drag in the transonic 2-D flow of NACA0012 by numerical analysis of the total variation diminishing (TVD) scheme. At T{sub 0}=298 K and α=3°, the lift coefficients for M{sub ∞}=0.78 and 0.81 decreased monotonically with increasing Φ{sub 0}. In contrast, for M{sub ∞} corresponding to the Mach number of the force break, CL increased with Φ{sub 0}. For α=3° and Φ{sub 0}=0%, CD increased markedly as M{sub ∞} increased. However, at Φ{sub 0}=60% and α=3°, which corresponded to the case of the condensation having a large influence, CD increased slightly as M{sub ∞} increased. The decrease in profile drag by non-equilibrium condensation grew as the angle of attack and stagnation relative humidity increased for the same free stream transonic Mach number. At Φ{sub 0}=0%, the coefficient of the wave drag increased with the attack angle and free stream Mach number. When Φ{sub 0}>50%, the coefficient of the wave drag decreased as α and M{sub ∞} increased. Lowering Φ{sub 0} and increasing M{sub ∞} increased the maximum Mach number.

  3. Non-Equilibrium Thermodynamic Analysis of Double Diffusive, Nanofluid Forced Convection in Catalytic Microreactors with Radiation Effects

    Directory of Open Access Journals (Sweden)

    Lilian Govone

    2017-12-01

    Full Text Available This paper presents a theoretical investigation of the second law performance of double diffusive forced convection in microreactors with the inclusion of nanofluid and radiation effects. The investigated microreactors consist of a single microchannel, fully filled by a porous medium. The transport of heat and mass are analysed by including the thick walls and a first order, catalytic chemical reaction on the internal surfaces of the microchannel. Two sets of thermal boundary conditions are considered on the external surfaces of the microchannel; (1 constant temperature and (2 constant heat flux boundary condition on the lower wall and convective boundary condition on the upper wall. The local thermal non-equilibrium approach is taken to thermally analyse the porous section of the system. The mass dispersion equation is coupled with the transport of heat in the nanofluid flow through consideration of Soret effect. The problem is analytically solved and illustrations of the temperature fields, Nusselt number, total entropy generation rate and performance evaluation criterion (PEC are provided. It is shown that the radiation effect tends to modify the thermal behaviour within the porous section of the system. The radiation parameter also reduces the overall temperature of the system. It is further demonstrated that, expectedly, the nanoparticles reduce the temperature of the system and increase the Nusselt number. The total entropy generation rate and consequently PEC shows a strong relation with radiation parameter and volumetric concentration of nanoparticles.

  4. The dynamics of a non-equilibrium bubble near bio-materials

    International Nuclear Information System (INIS)

    Ohl, S W; Klaseboer, E; Khoo, B C

    2009-01-01

    In many medical treatments oscillating (non-equilibrium) bubbles appear. They can be the result of high-intensity-focused ultrasound, laser treatments or shock wave lithotripsy for example. The physics of such oscillating bubbles is often not very well understood. This is especially so if the bubbles are oscillating near (soft) bio-materials. It is well known that bubbles oscillating near (hard) materials have a tendency to form a high speed jet directed towards the material during the collapse phase of the bubble. It is equally well studied that bubbles near a free interface (air) tend to collapse with a jet directed away from this interface. If the interface is neither 'free' nor 'hard', such as often occurs in bio-materials, the resulting flow physics can be very complex. Yet, in many bio-applications, it is crucial to know in which direction the jet will go (if there is a jet at all). Some applications require a jet towards the tissue, for example to destroy it. For other applications, damage due to impacting jets is to be prevented at all cost. This paper tries to address some of the physics involved in these treatments by using a numerical method, the boundary element method (BEM), to study the dynamics of such bubbles near several bio-materials. In the present work, the behaviour of a bubble placed in a water-like medium near various bio-materials (modelled as elastic fluids) is investigated. It is found that its behaviour depends on the material properties (Young's modulus, Poisson ratio and density) of the bio-material. For soft bio-materials (fat, skin, brain and muscle), the bubble tends to split into smaller bubbles. In certain cases, the resulting bubbles develop opposing jets. For hard bio-materials (cornea, cartilage and bone), the bubble collapses towards the interface with high speed jets (between 100 and about 250 m s -1 ). A summary graph is provided identifying the combined effects of the dimensionless elasticity (κ) and density ratio (α) of

  5. Reaction of carbon tetrachloride with methane in a non-equilibrium plasma at atmospheric pressure, and characterisation of the polymer thus formed

    Energy Technology Data Exchange (ETDEWEB)

    Gaikwad, Vaibhav [Process Safety and Environment Protection Research Group, School of Engineering, The University of Newcastle, Callaghan, NSW 2308 (Australia); Kennedy, Eric, E-mail: Eric.Kennedy@newcastle.edu.au [Process Safety and Environment Protection Research Group, School of Engineering, The University of Newcastle, Callaghan, NSW 2308 (Australia); Mackie, John [Process Safety and Environment Protection Research Group, School of Engineering, The University of Newcastle, Callaghan, NSW 2308 (Australia); Holdsworth, Clovia [Centre for Organic Electronics, Chemistry Building, School of Environmental and Life Sciences, University of Newcastle, Callaghan, NSW 2308 (Australia); Molloy, Scott; Kundu, Sazal; Stockenhuber, Michael [Process Safety and Environment Protection Research Group, School of Engineering, The University of Newcastle, Callaghan, NSW 2308 (Australia); Dlugogorski, Bogdan [School of Engineering and Information Technology, Murdoch University, Murdoch, WA 6150 (Australia)

    2014-09-15

    Highlights: • CCl{sub 4} remediation using non-equilibrium plasma and non-oxidative conditions is proposed. • The reaction mechanism relies on experimental data and quantum chemical analysis. • Comprehensive mass balance for the reaction is provided. • CCl{sub 4} is converted to an environmentally benign and potentially useful polymer. • Characterisation of the polymer structure based on NMR and FTIR analyses is presented. - Abstract: In this paper we focus on the development of a methodology for treatment of carbon tetrachloride utilising a non-equilibrium plasma operating at atmospheric pressure, which is not singularly aimed at destroying carbon tetrachloride but rather at converting it to a non-hazardous, potentially valuable commodity. This method encompasses the reaction of carbon tetrachloride and methane, with argon as a carrier gas, in a quartz dielectric barrier discharge reactor. The reaction is performed under non-oxidative conditions. Possible pathways for formation of major products based on experimental results and supported by quantum chemical calculations are outlined in the paper. We elucidate important parameters such as carbon tetrachloride conversion, product distribution, mass balance and characterise the chlorinated polymer formed in the process.

  6. Non-equilibrium ionization by a periodic electron beam. II. Synthetic Si IV and O IV transition region spectra

    Science.gov (United States)

    Dzifčáková, Elena; Dudík, Jaroslav

    2018-03-01

    Context. Transition region (TR) spectra typically show the Si IV 1402.8 Å line to be enhanced by a factor of 5 or more compared to the neighboring O IV 1401.2 Å, contrary to predictions of ionization equilibrium models and the Maxwellian distribution of particle energies. Non-equilibrium effects in TR spectra are therefore expected. Aims: To investigate the combination of non-equilibrium ionization and high-energy particles, we apply the model of the periodic electron beam, represented by a κ-distribution that recurs at periods of several seconds, to plasma at chromospheric temperatures of 104 K. This simple model can approximate a burst of energy release involving accelerated particles. Methods: Instantaneous time-dependent charge states of silicon and oxygen were calculated and used to synthesize the instantaneous and period-averaged spectra of Si IV and O IV. Results: The electron beam drives the plasma out of equilibrium. At electron densities of Ne = 1010 cm-3, the plasma is out of ionization equilibrium at all times in all cases we considered, while for a higher density of Ne = 1011 cm-3, ionization equilibrium can be reached toward the end of each period, depending on the conditions. In turn, the character of the period-averaged synthetic spectra also depends on the properties of the beam. While the case of κ = 2 results in spectra with strong or even dominant O IV, higher values of κ can approximate a range of observed TR spectra. Spectra similar to typically observed spectra, with the Si IV 1402.8 Å line about a factor 5 higher than O IV 1401.2 Å, are obtained for κ = 3. An even higher value of κ = 5 results in spectra that are exclusively dominated by Si IV, with negligible O IV emission. This is a possible interpretation of the TR spectra of UV (Ellerman) bursts, although an interpretation that requires a density that is 1-3 orders of magnitude lower than for equilibrium estimates. Movies associated to Fig. A.1 are available at http://https://www.aanda.org

  7. 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.

  8. NON-EQUILIBRIUM MOLECULAR DYNAMICS USED TO OBTAIN SORET COEFFICIENTS OF BINARY HYDROCARBON MIXTURES

    Directory of Open Access Journals (Sweden)

    F. A. Furtado

    2015-09-01

    Full Text Available AbstractThe Boundary Driven Non-Equilibrium Molecular Dynamics (BD-NEMD method is employed to evaluate Soret coefficients of binary mixtures. Using a n-decane/n-pentane mixture at 298 K, we study several parameters and conditions of the simulation procedure such as system size, time step size, frequency of perturbation, and the undesired warming up of the system during the simulation. The Soret coefficients obtained here deviated around 20% when comparing with experimental data and with simulated results from the literature. We showed that fluctuations in composition gradients and the consequent deviations of the Soret coefficient may be due to characteristic fluctuations of the composition gradient. Best results were obtained with the smallest time steps and without using a thermostat, which shows that there is room for improvement and/or development of new BD-NEMD algorithms.

  9. On atmospheric-pressure non-equilibrium plasma jets and plasma bullets

    International Nuclear Information System (INIS)

    Lu, X; Laroussi, M; Puech, V

    2012-01-01

    Atmospheric-pressure non-equilibrium plasma jets (APNP-Js), which generate plasma in open space rather than in a confined discharge gap, have recently been a topic of great interest. In this paper, the development of APNP-Js will be reviewed. Firstly, the APNP-Js are grouped based on the type of gas used to ignite them and their characteristics are discussed in detail. Secondly, one of the most interesting phenomena of APNP-Js, the ‘plasma bullet’, is discussed and its behavior described. Thirdly, the very recent developments on the behavior of plasma jets when launched in a controlled environment and pressure are also introduced. This is followed by a discussion on the interaction between plasma jets. Finally, perspectives on APNP-J research are presented. (paper)

  10. Non-equilibrium statistical theory about microscopic fatigue cracks of metal in magnetic field

    International Nuclear Information System (INIS)

    Zhao-Long, Liu; Hai-Yun, Hu; Tian-You, Fan; Xiu-San, Xing

    2010-01-01

    This paper develops the non-equilibrium statistical fatigue damage theory to study the statistical behaviour of micro-crack for metals in magnetic field. The one-dimensional homogeneous crack system is chosen for study. To investigate the effect caused by magnetic field on the statistical distribution of micro-crack in the system, the theoretical analysis on microcrack evolution equation, the average length of micro-crack, density distribution function of micro-crack and fatigue fracture probability have been performed. The derived results relate the changes of some quantities, such as average length, density distribution function and fatigue fracture probability, to the applied magnetic field, the magnetic and mechanical properties of metals. It gives a theoretical explanation on the change of fatigue damage due to magnetic fields observed by experiments, and presents an analytic approach on studying the fatigue damage of metal in magnetic field. (cross-disciplinary physics and related areas of science and technology)

  11. 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....

  12. Implicit Monte Carlo methods and non-equilibrium Marshak wave radiative transport

    International Nuclear Information System (INIS)

    Lynch, J.E.

    1985-01-01

    Two enhancements to the Fleck implicit Monte Carlo method for radiative transport are described, for use in transparent and opaque media respectively. The first introduces a spectral mean cross section, which applies to pseudoscattering in transparent regions with a high frequency incident spectrum. The second provides a simple Monte Carlo random walk method for opaque regions, without the need for a supplementary diffusion equation formulation. A time-dependent transport Marshak wave problem of radiative transfer, in which a non-equilibrium condition exists between the radiation and material energy fields, is then solved. These results are compared to published benchmark solutions and to new discrete ordinate S-N results, for both spatially integrated radiation-material energies versus time and to new spatially dependent temperature profiles. Multigroup opacities, which are independent of both temperature and frequency, are used in addition to a material specific heat which is proportional to the cube of the temperature. 7 refs., 4 figs

  13. Stochastic optimal control as non-equilibrium statistical mechanics: calculus of variations over density and current

    Science.gov (United States)

    Chernyak, Vladimir Y.; Chertkov, Michael; Bierkens, Joris; Kappen, Hilbert J.

    2014-01-01

    In stochastic optimal control (SOC) one minimizes the average cost-to-go, that consists of the cost-of-control (amount of efforts), cost-of-space (where one wants the system to be) and the target cost (where one wants the system to arrive), for a system participating in forced and controlled Langevin dynamics. We extend the SOC problem by introducing an additional cost-of-dynamics, characterized by a vector potential. We propose derivation of the generalized gauge-invariant Hamilton-Jacobi-Bellman equation as a variation over density and current, suggest hydrodynamic interpretation and discuss examples, e.g., ergodic control of a particle-within-a-circle, illustrating non-equilibrium space-time complexity.

  14. Effective temperature of the non-equilibrium electrons in a degenerate semiconductor at low lattice temperature

    Energy Technology Data Exchange (ETDEWEB)

    Das, B.; Basu, A.; Das, J.; Bhattacharya, D.P., E-mail: d_p_bhattacharya@rediffmail.com

    2015-10-01

    The energy balance equation for the electron–phonon system is recast taking the degeneracy of the carrier ensemble into account. The effect of degeneracy on the field dependence of the temperature of the non-equilibrium carriers has been studied by solving the same equation. The high field distribution function of the carriers is assumed to be given by the Fermi Dirac function at the field dependent carrier temperature. The distribution function has been approximated in a way that facilitates analytical solution of the problem without any serious loss of accuracy. The field dependence of the electron temperature thus obtained seems to be significantly different from what follows had the degeneracy not been taken into account. The agreement of the results obtained from the present analysis with the available experimental data for Ge and InSb are quite satisfactory. The scope of further refinement of the present theory is highlighted.

  15. 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.

  16. 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...

  17. Morphological instability of a non-equilibrium ice-colloid interface

    KAUST Repository

    Peppin, S. S. L.

    2009-10-02

    We assess the morphological stability of a non-equilibrium ice-colloidal suspension interface, and apply the theory to bentonite clay. An experimentally convenient scaling is employed that takes advantage of the vanishing segregation coefficient at low freezing velocities, and when anisotropic kinetic effects are included, the interface is shown to be unstable to travelling waves. The potential for travelling-wave modes reveals a possible mechanism for the polygonal and spiral ice lenses observed in frozen clays. A weakly nonlinear analysis yields a long-wave evolution equation for the interface shape containing a new parameter related to the highly nonlinear liquidus curve in colloidal systems. We discuss the implications of these results for the frost susceptibility of soils and the fabrication of microtailored porous materials. © 2009 The Royal Society.

  18. Non-equilibrium Green function method: theory and application in simulation of nanometer electronic devices

    International Nuclear Information System (INIS)

    Do, Van-Nam

    2014-01-01

    We review fundamental aspects of the non-equilibrium Green function method in the simulation of nanometer electronic devices. The method is implemented into our recently developed computer package OPEDEVS to investigate transport properties of electrons in nano-scale devices and low-dimensional materials. Concretely, we present the definition of the four real-time Green functions, the retarded, advanced, lesser and greater functions. Basic relations among these functions and their equations of motion are also presented in detail as the basis for the performance of analytical and numerical calculations. In particular, we review in detail two recursive algorithms, which are implemented in OPEDEVS to solve the Green functions defined in finite-size opened systems and in the surface layer of semi-infinite homogeneous ones. Operation of the package is then illustrated through the simulation of the transport characteristics of a typical semiconductor device structure, the resonant tunneling diodes. (review)

  19. Non-equilibrium nitrogen DC-arc plasma treatment of TiO2 nanopowder.

    Science.gov (United States)

    Suzuki, Yoshikazu; Gonzalez-Aguilar, José; Traisnel, Noel; Berger, Marie-Hélène; Repoux, Monique; Fulcheri, Laurent

    2009-01-01

    Non-equilibrium nitrogen DC-arc plasma treatment of a commercial TiO2 anatase nanopowder was examined to obtain nitrogen-doped TiO2. By using a non-thermal discharge at low current (150 mA) and high voltage (1200 V) using pure N2 gas, light yellowish-gray TiO2 powder was successfully obtained within a short period of 5-10 min. XPS and TEM-EELS studies confirmed the existence of doped nitrogen. Due to the relatively mild conditions (plasma power of 180 W), metastable anatase structure and fine crystallite size of TiO2 (ca. 10 nm) were maintained after the plasma treatment. The in-flight powder treatment system used in this study is promising for various type of powder treatment.

  20. Information Geometry of Non-Equilibrium Processes in a Bistable System with a Cubic Damping

    Directory of Open Access Journals (Sweden)

    Rainer Hollerbach

    2017-06-01

    Full Text Available A probabilistic description is essential for understanding the dynamics of stochastic systems far from equilibrium, given uncertainty inherent in the systems. To compare different Probability Density Functions (PDFs, it is extremely useful to quantify the difference among different PDFs by assigning an appropriate metric to probability such that the distance increases with the difference between the two PDFs. This metric structure then provides a key link between stochastic systems and information geometry. For a non-equilibrium process, we define an infinitesimal distance at any time by comparing two PDFs at times infinitesimally apart and sum these distances in time. The total distance along the trajectory of the system quantifies the total number of different states that the system undergoes in time and is called the information length. By using this concept, we investigate the information geometry of non-equilibrium processes involved in disorder-order transitions between the critical and subcritical states in a bistable system. Specifically, we compute time-dependent PDFs, information length, the rate of change in information length, entropy change and Fisher information in disorder-to-order and order-to-disorder transitions and discuss similarities and disparities between the two transitions. In particular, we show that the total information length in order-to-disorder transition is much larger than that in disorder-to-order transition and elucidate the link to the drastically different evolution of entropy in both transitions. We also provide the comparison of the results with those in the case of the transition between the subcritical and supercritical states and discuss implications for fitness.