Selectivity and stoichiometry boosting of beta-cyclodextrin in cationic/anionic surfactant systems: when host-guest equilibrium meets biased aggregation equilibrium.

PubMed

Jiang, Lingxiang; Yu, Caifang; Deng, Manli; Jin, Changwen; Wang, Yilin; Yan, Yun; Huang, Jianbin

2010-02-18

Cationic surfactant/anionic surfactant/beta-CD ternary aqueous systems provide a platform for the coexistence of the host-guest (beta-CD/surfactant) equilibrium and the biased aggregation (monomeric/aggregated surfactants) equilibrium. We report here that the interplay between the two equilibria dominates the systems as follows. (1) The biased aggregation equilibrium imposes an apparent selectivity on the host-guest equilibrium, namely, beta-CD has to always selectively bind the major surfactant (molar fraction > 0.5) even if binding constants of beta-CD to the pair of surfactants are quite similar. (2) In return, the host-guest equilibrium amplifies the bias of the aggregation equilibrium, that is, the selective binding partly removes the major surfactant from the aggregates and leaves the aggregate composition approaching the electroneutral mixing stoichiometry. (3) This composition variation enhances electrostatic attractions between oppositely charged surfactant head groups, thus resulting in less-curved aggregates. In particular, the present apparent host-guest selectivity is of remarkably high values, and the selectivity stems from the bias of the aggregation equilibrium rather than the difference in binding constants. Moreover, beta-CD is defined as a "stoichiometry booster" for the whole class of cationic/anionic surfactant systems, which provides an additional degree of freedom to directly adjust aggregate compositions of the systems. The stoichiometry boosting of the compositions can in turn affect or even determine microstructures and macroproperties of the systems.

New phenomena in non-equilibrium quantum physics

NASA Astrophysics Data System (ADS)

Kitagawa, Takuya

From its beginning in the early 20th century, quantum theory has become progressively more important especially due to its contributions to the development of technologies. Quantum mechanics is crucial for current technology such as semiconductors, and also holds promise for future technologies such as superconductors and quantum computing. Despite of the success of quantum theory, its applications have been mostly limited to equilibrium or static systems due to 1. lack of experimental controllability of non-equilibrium quantum systems 2. lack of theoretical frameworks to understand non-equilibrium dynamics. Consequently, physicists have not yet discovered too many interesting phenomena in non-equilibrium quantum systems from both theoretical and experimental point of view and thus, non-equilibrium quantum physics did not attract too much attentions. The situation has recently changed due to the rapid development of experimental techniques in condensed matter as well as cold atom systems, which now enables a better control of non-equilibrium quantum systems. Motivated by this experimental progress, we constructed theoretical frameworks to study three different non-equilibrium regimes of transient dynamics, steady states and periodically drives. These frameworks provide new perspectives for dynamical quantum process, and help to discover new phenomena in these systems. In this thesis, we describe these frameworks through explicit examples and demonstrate their versatility. Some of these theoretical proposals have been realized in experiments, confirming the applicability of the theories to realistic experimental situations. These studies have led to not only the improved fundamental understanding of non-equilibrium processes in quantum systems, but also suggested entirely different venues for developing quantum technologies.

Generalized thermodynamic relations for a system experiencing heat and mass diffusion in the far-from-equilibrium realm based on steepest entropy ascent.

PubMed

Li, Guanchen; von Spakovsky, Michael R

2016-09-01

This paper presents a nonequilibrium thermodynamic model for the relaxation of a local, isolated system in nonequilibrium using the principle of steepest entropy ascent (SEA), which can be expressed as a variational principle in thermodynamic state space. The model is able to arrive at the Onsager relations for such a system. Since no assumption of local equilibrium is made, the conjugate fluxes and forces are intrinsic to the subspaces of the system's state space and are defined using the concepts of hypoequilibrium state and nonequilibrium intensive properties, which describe the nonmutual equilibrium status between subspaces of the thermodynamic state space. The Onsager relations are shown to be a thermodynamic kinematic feature of the system independent of the specific details of the micromechanical dynamics. Two kinds of relaxation processes are studied with different constraints (i.e., conservation laws) corresponding to heat and mass diffusion. Linear behavior in the near-equilibrium region as well as nonlinear behavior in the far-from-equilibrium region are discussed. Thermodynamic relations in the equilibrium and near-equilibrium realm, including the Gibbs relation, the Clausius inequality, and the Onsager relations, are generalized to the far-from-equilibrium realm. The variational principle in the space spanned by the intrinsic conjugate fluxes and forces is expressed via the quadratic dissipation potential. As an application, the model is applied to the heat and mass diffusion of a system represented by a single-particle ensemble, which can also be applied to a simple system of many particles. Phenomenological transport coefficients are also derived in the near-equilibrium realm.

Bifurcation and Stability Analysis of the Equilibrium States in Thermodynamic Systems in a Small Vicinity of the Equilibrium Values of Parameters

NASA Astrophysics Data System (ADS)

Barsuk, Alexandr A.; Paladi, Florentin

2018-04-01

The dynamic behavior of thermodynamic system, described by one order parameter and one control parameter, in a small neighborhood of ordinary and bifurcation equilibrium values of the system parameters is studied. Using the general methods of investigating the branching (bifurcations) of solutions for nonlinear equations, we performed an exhaustive analysis of the order parameter dependences on the control parameter in a small vicinity of the equilibrium values of parameters, including the stability analysis of the equilibrium states, and the asymptotic behavior of the order parameter dependences on the control parameter (bifurcation diagrams). The peculiarities of the transition to an unstable state of the system are discussed, and the estimates of the transition time to the unstable state in the neighborhood of ordinary and bifurcation equilibrium values of parameters are given. The influence of an external field on the dynamic behavior of thermodynamic system is analyzed, and the peculiarities of the system dynamic behavior are discussed near the ordinary and bifurcation equilibrium values of parameters in the presence of external field. The dynamic process of magnetization of a ferromagnet is discussed by using the general methods of bifurcation and stability analysis presented in the paper.

Calculating and Visualizing Thermodynamic Equilibrium: A Tutorial on the Isolated System with an Internal Adiabatic Piston

ERIC Educational Resources Information Center

Ferreira, Joao Paulo M.

2007-01-01

The problem of the equilibrium state of an isolated composite system with a movable internal adiabatic wall is a recurrent one in the literature. Classical equilibrium thermodynamics is unable to predict the equilibrium state, unless supplemented with information about the process taking place. This conclusion is clearly demonstrated in this…

Equilibrium sampling by reweighting nonequilibrium simulation trajectories

NASA Astrophysics Data System (ADS)

Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

2016-03-01

Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

Equilibrium sampling by reweighting nonequilibrium simulation trajectories.

PubMed

Yang, Cheng; Wan, Biao; Xu, Shun; Wang, Yanting; Zhou, Xin

2016-03-01

Based on equilibrium molecular simulations, it is usually difficult to efficiently visit the whole conformational space of complex systems, which are separated into some metastable regions by high free energy barriers. Nonequilibrium simulations could enhance transitions among these metastable regions and then be applied to sample equilibrium distributions in complex systems, since the associated nonequilibrium effects can be removed by employing the Jarzynski equality (JE). Here we present such a systematical method, named reweighted nonequilibrium ensemble dynamics (RNED), to efficiently sample equilibrium conformations. The RNED is a combination of the JE and our previous reweighted ensemble dynamics (RED) method. The original JE reproduces equilibrium from lots of nonequilibrium trajectories but requires that the initial distribution of these trajectories is equilibrium. The RED reweights many equilibrium trajectories from an arbitrary initial distribution to get the equilibrium distribution, whereas the RNED has both advantages of the two methods, reproducing equilibrium from lots of nonequilibrium simulation trajectories with an arbitrary initial conformational distribution. We illustrated the application of the RNED in a toy model and in a Lennard-Jones fluid to detect its liquid-solid phase coexistence. The results indicate that the RNED sufficiently extends the application of both the original JE and the RED in equilibrium sampling of complex systems.

Studying non-equilibrium many-body dynamics using one-dimensional Bose gases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Langen, Tim; Gring, Michael; Kuhnert, Maximilian

2014-12-04

Non-equilibrium dynamics of isolated quantum many-body systems play an important role in many areas of physics. However, a general answer to the question of how these systems relax is still lacking. We experimentally study the dynamics of ultracold one-dimensional (1D) Bose gases. This reveals the existence of a quasi-steady prethermalized state which differs significantly from the thermal equilibrium of the system. Our results demonstrate that the dynamics of non-equilibrium quantum many-body systems is a far richer process than has been assumed in the past.

Local equilibrium and the second law of thermodynamics for irreversible systems with thermodynamic inertia.

PubMed

Glavatskiy, K S

2015-10-28

Validity of local equilibrium has been questioned for non-equilibrium systems which are characterized by delayed response. In particular, for systems with non-zero thermodynamic inertia, the assumption of local equilibrium leads to negative values of the entropy production, which is in contradiction with the second law of thermodynamics. In this paper, we address this question by suggesting a variational formulation of irreversible evolution of a system with non-zero thermodynamic inertia. We introduce the Lagrangian, which depends on the properties of the normal and the so-called "mirror-image" systems. We show that the standard evolution equations, in particular, the Maxwell-Cattaneo-Vernotte equation, can be derived from the variational procedure without going beyond the assumption of local equilibrium. We also argue that the second law of thermodynamics in non-equilibrium should be understood as a consequence of the variational procedure and the property of local equilibrium. For systems with instantaneous response this leads to the standard requirement of the local instantaneous entropy production being always positive. However, if a system is characterized by delayed response, the formulation of the second law of thermodynamics should be altered. In particular, the quantity, which is always positive, is not the instantaneous entropy production, but the entropy production averaged over a proper time interval.

Dynamic relaxation of a levitated nanoparticle from a non-equilibrium steady state.

PubMed

Gieseler, Jan; Quidant, Romain; Dellago, Christoph; Novotny, Lukas

2014-05-01

Fluctuation theorems are a generalization of thermodynamics on small scales and provide the tools to characterize the fluctuations of thermodynamic quantities in non-equilibrium nanoscale systems. They are particularly important for understanding irreversibility and the second law in fundamental chemical and biological processes that are actively driven, thus operating far from thermal equilibrium. Here, we apply the framework of fluctuation theorems to investigate the important case of a system relaxing from a non-equilibrium state towards equilibrium. Using a vacuum-trapped nanoparticle, we demonstrate experimentally the validity of a fluctuation theorem for the relative entropy change occurring during relaxation from a non-equilibrium steady state. The platform established here allows non-equilibrium fluctuation theorems to be studied experimentally for arbitrary steady states and can be extended to investigate quantum fluctuation theorems as well as systems that do not obey detailed balance.

Finding equilibrium in the spatiotemporal chaos of the complex Ginzburg-Landau equation

NASA Astrophysics Data System (ADS)

Ballard, Christopher C.; Esty, C. Clark; Egolf, David A.

2016-11-01

Equilibrium statistical mechanics allows the prediction of collective behaviors of large numbers of interacting objects from just a few system-wide properties; however, a similar theory does not exist for far-from-equilibrium systems exhibiting complex spatial and temporal behavior. We propose a method for predicting behaviors in a broad class of such systems and apply these ideas to an archetypal example, the spatiotemporal chaotic 1D complex Ginzburg-Landau equation in the defect chaos regime. Building on the ideas of Ruelle and of Cross and Hohenberg that a spatiotemporal chaotic system can be considered a collection of weakly interacting dynamical units of a characteristic size, the chaotic length scale, we identify underlying, mesoscale, chaotic units and effective interaction potentials between them. We find that the resulting equilibrium Takahashi model accurately predicts distributions of particle numbers. These results suggest the intriguing possibility that a class of far-from-equilibrium systems may be well described at coarse-grained scales by the well-established theory of equilibrium statistical mechanics.

Finding equilibrium in the spatiotemporal chaos of the complex Ginzburg-Landau equation.

PubMed

Ballard, Christopher C; Esty, C Clark; Egolf, David A

2016-11-01

Equilibrium statistical mechanics allows the prediction of collective behaviors of large numbers of interacting objects from just a few system-wide properties; however, a similar theory does not exist for far-from-equilibrium systems exhibiting complex spatial and temporal behavior. We propose a method for predicting behaviors in a broad class of such systems and apply these ideas to an archetypal example, the spatiotemporal chaotic 1D complex Ginzburg-Landau equation in the defect chaos regime. Building on the ideas of Ruelle and of Cross and Hohenberg that a spatiotemporal chaotic system can be considered a collection of weakly interacting dynamical units of a characteristic size, the chaotic length scale, we identify underlying, mesoscale, chaotic units and effective interaction potentials between them. We find that the resulting equilibrium Takahashi model accurately predicts distributions of particle numbers. These results suggest the intriguing possibility that a class of far-from-equilibrium systems may be well described at coarse-grained scales by the well-established theory of equilibrium statistical mechanics.

Direct measurement of the Einstein relation in a macroscopic, non-equilibrium system of chaotic surface waves

NASA Astrophysics Data System (ADS)

Welch, Kyle; Liebman-Pelaez, Alexander; Corwin, Eric

Equilibrium statistical mechanics is traditionally limited to thermal systems. Can it be applied to athermal, non-equilibrium systems that nonetheless satisfy the basic criteria of steady-state chaos and isotropy? We answer this question using a macroscopic system of chaotic surface waves which is, by all measures, non-equilibrium. The waves are generated in a dish of water that is vertically oscillated above a critical amplitude. We have constructed a rheometer that actively measures the drag imparted by the waves on a buoyant particle, a quantity entirely divorced in origin from the drag imparted by the fluid in which the particle floats. We also perform a separate, passive measurement, extracting a diffusion constant and effective temperature. Having directly measured all three properties (temperature, diffusion constant, and drag coefficient) we go on to show that our macroscopic, non-equilibrium case is wholly consistent with the Einstein relation, a classic result for equilibrium thermal systems.

Local Nash equilibrium in social networks.

PubMed

Zhang, Yichao; Aziz-Alaoui, M A; Bertelle, Cyrille; Guan, Jihong

2014-08-29

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures.

Local Nash Equilibrium in Social Networks

PubMed Central

Zhang, Yichao; Aziz-Alaoui, M. A.; Bertelle, Cyrille; Guan, Jihong

2014-01-01

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures. PMID:25169150

Local Nash Equilibrium in Social Networks

NASA Astrophysics Data System (ADS)

Zhang, Yichao; Aziz-Alaoui, M. A.; Bertelle, Cyrille; Guan, Jihong

2014-08-01

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures.

CO2 and humidity removal system for extended Shuttle missions - CO2, H2O, and trace contaminant equilibrium testing

NASA Technical Reports Server (NTRS)

Davis, S. H.; Kissinger, L. D.

1977-01-01

The equilibrium relationships for the co-adsorption of CO2 and H2O on an amine coated acrylic ester are presented. The equilibrium data collection and reduction techniques are discussed. Based on the equilibrium relationship, other modes of operation of systems containing HS-C are discussed and specific space applications for HS-C are presented. Equilibrium data for 10 compounds which are found as trace contaminants in closed environments are also presented.

Long-term aging behaviors in a model soft colloidal system.

PubMed

Li, Qi; Peng, Xiaoguang; McKenna, Gregory B

2017-02-15

Colloidal and molecular systems share similar behaviors near to the glass transition volume fraction or temperature. Here, aging behaviors after volume fraction up-jump (induced by performing temperature down-jumps) conditions for a PS-PNIPAM/AA soft colloidal system were investigated using light scattering (diffusing wave spectroscopy, DWS). Both aging responses and equilibrium dynamics were investigated. For the aging responses, long-term experiments (100 000 s) were performed, and both equilibrium and non-equilibrium behaviors of the system were obtained. In the equilibrium state, as effective volume fraction increases (or temperature decreases), the colloidal dispersion displays a transition from the liquid to a glassy state. The equilibrium α-relaxation dynamics strongly depend on both the effective volume fraction and the initial mass concentration for the studied colloidal systems. Compared with prior results from our lab [X. Di, X. Peng and G. B. McKenna, J. Chem. Phys., 2014, 140, 054903], the effective volume fractions investigated spanned a wider range, to deeper into the glassy domain. The results show that the α-relaxation time τ α of the samples aged into equilibrium deviate from the classical Vogel-Fulcher-Tammann (VFT)-type expectations and the super-Arrhenius signature disappears above the glass transition volume fraction. The non-equilibrium aging response shows that the time for the structural evolution into equilibrium and the α-relaxation time are decoupled. The DWS investigation of the aging behavior after different volume fraction jumps reveals a different non-equilibrium or aging behavior for the considered colloidal systems compared with either molecular glasses or the macroscopic rheology of a similar colloidal dispersions.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Analytical expressions for the evolution of many-body quantum systems quenched far from equilibrium

NASA Astrophysics Data System (ADS)

Santos, Lea F.; Torres-Herrera, E. Jonathan

2017-12-01

Possible strategies to describe analytically the dynamics of many-body quantum systems out of equilibrium include the use of solvable models and of full random matrices. None of the two approaches represent actual realistic systems, but they serve as references for the studies of these ones. We take the second path and obtain analytical expressions for the survival probability, density imbalance, and out-of-time-ordered correlator. Using these findings, we then propose an approximate expression that matches very well numerical results for the evolution of realistic finite quantum systems that are strongly chaotic and quenched far from equilibrium. In the case of the survival probability, the expression proposed covers all different time scales, from the moment the system is taken out of equilibrium to the moment it reaches a new equilibrium. The realistic systems considered are described by one-dimensional spin-1/2 models.

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

PubMed

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.

Relations between heat exchange and Rényi divergences

NASA Astrophysics Data System (ADS)

Wei, Bo-Bo

2018-04-01

In this work, we establish an exact relation which connects the heat exchange between two systems initialized in their thermodynamic equilibrium states at different temperatures and the Rényi divergences between the initial thermodynamic equilibrium state and the final nonequilibrium state of the total system. The relation tells us that the various moments of the heat statistics are determined by the Renyi divergences between the initial equilibrium state and the final nonequilibrium state of the global system. In particular the average heat exchange is quantified by the relative entropy between the initial equilibrium state and the final nonequilibrium state of the global system. The relation is applicable to both finite classical systems and finite quantum systems.

Relations between heat exchange and Rényi divergences.

PubMed

Wei, Bo-Bo

2018-04-01

In this work, we establish an exact relation which connects the heat exchange between two systems initialized in their thermodynamic equilibrium states at different temperatures and the Rényi divergences between the initial thermodynamic equilibrium state and the final nonequilibrium state of the total system. The relation tells us that the various moments of the heat statistics are determined by the Renyi divergences between the initial equilibrium state and the final nonequilibrium state of the global system. In particular the average heat exchange is quantified by the relative entropy between the initial equilibrium state and the final nonequilibrium state of the global system. The relation is applicable to both finite classical systems and finite quantum systems.

Are the Concepts of Dynamic Equilibrium and the Thermodynamic Criteria for Spontaneity, Nonspontaneity, and Equilibrium Compatible?

ERIC Educational Resources Information Center

Silverberg, Lee J.; Raff, Lionel M.

2015-01-01

Thermodynamic spontaneity-equilibrium criteria require that in a single-reaction system, reactions in either the forward or reverse direction at equilibrium be nonspontaneous. Conversely, the concept of dynamic equilibrium holds that forward and reverse reactions both occur at equal rates at equilibrium to the extent allowed by kinetic…

Local equilibrium and the second law of thermodynamics for irreversible systems with thermodynamic inertia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Glavatskiy, K. S.

Validity of local equilibrium has been questioned for non-equilibrium systems which are characterized by delayed response. In particular, for systems with non-zero thermodynamic inertia, the assumption of local equilibrium leads to negative values of the entropy production, which is in contradiction with the second law of thermodynamics. In this paper, we address this question by suggesting a variational formulation of irreversible evolution of a system with non-zero thermodynamic inertia. We introduce the Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” systems. We show that the standard evolution equations, in particular, the Maxwell-Cattaneo-Vernotte equation, can bemore » derived from the variational procedure without going beyond the assumption of local equilibrium. We also argue that the second law of thermodynamics in non-equilibrium should be understood as a consequence of the variational procedure and the property of local equilibrium. For systems with instantaneous response this leads to the standard requirement of the local instantaneous entropy production being always positive. However, if a system is characterized by delayed response, the formulation of the second law of thermodynamics should be altered. In particular, the quantity, which is always positive, is not the instantaneous entropy production, but the entropy production averaged over a proper time interval.« less

A probable probability distribution of a series nonequilibrium states in a simple system out of equilibrium

NASA Astrophysics Data System (ADS)

Gao, Haixia; Li, Ting; Xiao, Changming

2016-05-01

When a simple system is in its nonequilibrium state, it will shift to its equilibrium state. Obviously, in this process, there are a series of nonequilibrium states. With the assistance of Bayesian statistics and hyperensemble, a probable probability distribution of these nonequilibrium states can be determined by maximizing the hyperensemble entropy. It is known that the largest probability is the equilibrium state, and the far a nonequilibrium state is away from the equilibrium one, the smaller the probability will be, and the same conclusion can also be obtained in the multi-state space. Furthermore, if the probability stands for the relative time the corresponding nonequilibrium state can stay, then the velocity of a nonequilibrium state returning back to its equilibrium can also be determined through the reciprocal of the derivative of this probability. It tells us that the far away the state from the equilibrium is, the faster the returning velocity will be; if the system is near to its equilibrium state, the velocity will tend to be smaller and smaller, and finally tends to 0 when it gets the equilibrium state.

The Equilibrium Rule--A Personal Discovery

ERIC Educational Resources Information Center

Hewitt, Paul G.

2016-01-01

Examples of equilibrium are evident everywhere and the equilibrium rule provides a reasoned way to view all things, whether in static (balancing rocks, steel beams in building construction) or dynamic (airplanes, bowling balls) equilibrium. Interestingly, the equilibrium rule applies not just to objects at rest but whenever any object or system of…

Examples of equilibrium and non-equilibrium behavior in evolutionary systems

NASA Astrophysics Data System (ADS)

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.

Identifying apparent local stable isotope equilibrium in a complex non-equilibrium system.

PubMed

He, Yuyang; Cao, Xiaobin; Wang, Jianwei; Bao, Huiming

2018-02-28

Although being out of equilibrium, biomolecules in organisms have the potential to approach isotope equilibrium locally because enzymatic reactions are intrinsically reversible. A rigorous approach that can describe isotope distribution among biomolecules and their apparent deviation from equilibrium state is lacking, however. Applying the concept of distance matrix in graph theory, we propose that apparent local isotope equilibrium among a subset of biomolecules can be assessed using an apparent fractionation difference (|Δα|) matrix, in which the differences between the observed isotope composition (δ') and the calculated equilibrium fractionation factor (1000lnβ) can be more rigorously evaluated than by using a previous approach for multiple biomolecules. We tested our |Δα| matrix approach by re-analyzing published data of different amino acids (AAs) in potato and in green alga. Our re-analysis shows that biosynthesis pathways could be the reason for an apparently close-to-equilibrium relationship inside AA families in potato leaves. Different biosynthesis/degradation pathways in tubers may have led to the observed isotope distribution difference between potato leaves and tubers. The analysis of data from green algae does not support the conclusion that AAs are further from equilibrium in glucose-cultured green algae than in the autotrophic ones. Application of the |Δα| matrix can help us to locate potential reversible reactions or reaction networks in a complex system such as a metabolic system. The same approach can be broadly applied to all complex systems that have multiple components, e.g. geochemical or atmospheric systems of early Earth or other planets. Copyright © 2017 John Wiley & Sons, Ltd.

Ab Initio Infrared and Raman Spectra.

DTIC Science & Technology

1982-08-01

equilibrium and non -equilibrium systems. It b pointed out that a similar ab !ni- te QFC molecular dynamic approach could be used to compute other types of...applied to -2- equilibrium and non -equilibrium system. It is pointed out that a similar oh im- ib QFCT molecular dynamic approach could be used to...desire to be able to experimentally identify and understand transient species or states (such as those existing during the course of chemical

Equilibrium time correlation functions and the dynamics of fluctuations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luban, Marshall; Luscombe, James H.

1999-12-01

Equilibrium time correlation functions are of great importance because they probe the equilibrium dynamical response to external perturbations. We discuss the properties of time correlation functions for several systems that are simple enough to illustrate the calculational steps involved. The discussion underscores the need for avoiding language which misleadingly suggests that thermal equilibrium is associated with a quiescent or moribund state of the system. (c) 1999 American Association of Physics Teachers.

Coupling Effect between Equilibrium Field and Heating Field and Modification of the Power Supply System on SUNIST Spherical Tokamak

NASA Astrophysics Data System (ADS)

He, Yexi; Li, Xiaoyan; Gao, Zhe

2005-02-01

Strong inductive coupling between the heating field and equilibrium field is confirmed to be responsible for the poor plasma equilibrium in initial discharges on the SUNIST spherical tokamak. A modification project for the power supply system of equilibrium field coils is successfully performed to increase the duration time of plasma current flattop from much less than 1ms to about 2 ms.

On equilibrium positions and stabilization of electrodynamic tether system in the orbital frame

NASA Astrophysics Data System (ADS)

Tikhonov, A. A.; Shcherbakova, L. F.

2018-05-01

An electrodynamic tether system (EDTS) in a near-Earth circular orbit is considered. EDTS contains conductive tether with lumped masses attached to it at the ends. Possible equilibrium positions of the stretched tether under the influence of gravity gradient, Ampere and Lorentz forces in orbital frame are investigated. It is shown that in addition to the vertical equilibrium position, the "inclined" equilibrium positions of the tensioned tether are also possible. Conditions are obtained for the EDTS parameters, under which there is only one vertical position of the tether equilibrium. On the basis of nonlinear differential equations of motion, using the Lyapunov functions method, sufficient conditions for the stability of the vertical position of the tether equi-librium are obtained. It is shown that stabilization of the tether in this position is possible in the presence of damping in the EDTS system. The results of numerical simulation are presented.

Phase equilibrium measurements on nine binary mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilding, W.V.; Giles, N.F.; Wilson, L.C.

1996-11-01

Phase equilibrium measurements have been performed on nine binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following systems at two temperatures each: (aminoethyl)piperazine + diethylenetriamine; 2-butoxyethyl acetate + 2-butoxyethanol; 2-methyl-2-propanol + 2-methylbutane; 2-methyl-2-propanol + 2-methyl-2-butene; methacrylonitrile + methanol; 1-chloro-1,1-difluoroethane + hydrogen chloride; 2-(hexyloxy)ethanol + ethylene glycol; butane + ammonia; propionaldehyde + butane. Equilibrium vapor and liquid phase compositions were derived form the PTx data using the Soave equation of state to represent the vapor phase and the Wilson or the NRTL activity coefficient model to represent the liquid phase. A large immiscibility region existsmore » in the butane + ammonia system at 0 C. Therefore, separate vapor-liquid-liquid equilibrium measurements were performed on this system to more precisely determine the miscibility limits and the composition of the vapor phase in equilibrium with the two liquid phases.« less

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

PubMed

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

2015-02-01

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

Non-equilibrium synergistic effects in atmospheric pressure plasmas.

PubMed

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.

Trapped ion system for sympathetic cooling and non-equilibrium dynamics

NASA Astrophysics Data System (ADS)

Doret, Charlie; Jubin, Sierra; Stevenson, Sarah

2017-04-01

Atomic systems are superbly suited to the study of non-equilibrium dynamics. These systems' exquisite isolation from environmental perturbations leads to long relaxation times that enable exploration of far-from-equilibrium phenomena. We present progress towards trapping chains of multiple co-trapped calcium isotopes geared towards measuring thermal equilibration and sympathetic cooling rates. We also discuss plans for future experiments in non-equilibrium statistical mechanics, including exploration of the quantum-to-classical crossover between ballistic transport and diffusive, Fourier's Law conduction. This work is supported by Cottrell College Science Award from the Research Corporation for Science Advancement and by Williams College.

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

PubMed

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

2018-05-14

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

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Development of solid-gas equilibrium propulsion system for small spacecraft

NASA Astrophysics Data System (ADS)

Chujo, Toshihiro; Mori, Osamu; Kubo, Yuki

2017-11-01

A phase equilibrium propulsion system is a kind of cold-gas jet in which the phase equilibrium state of the fuel is maintained in a tank and its vapor is ejected when a valve is opened. One such example is a gas-liquid equilibrium propulsion system that uses liquefied gas as fuel. This system was mounted on the IKAROS solar sail and has been demonstrated in orbit. The system has a higher storage efficiency and a lighter configuration than a high-pressure cold-gas jet because the vapor pressure is lower, and is suitable for small spacecraft. However, the system requires a gas-liquid separation device in order to avoid leakage of the liquid, which makes the system complex. As another example of a phase equilibrium propulsion system, we introduce a solid-gas equilibrium propulsion system, which uses a sublimable substance as fuel and ejects its vapor. This system has an even lower vapor pressure and does not require such a separation device, instead requiring only a filter to keep the solid inside the tank. Moreover, the system is much simpler and lighter, making it more suitable for small spacecraft, especially CubeSat-class spacecraft, and the low thrust of the system allows spacecraft motion to be controlled precisely. In addition, the thrust level can be controlled by controlling the temperature of the fuel, which changes the vapor pressure. The present paper introduces the concept of the proposed system, and describes ejection experiments and its evaluation. The basic function of the proposed system is demonstrated in order to verify its usefulness.

Phase Transitions and Scaling in Systems Far from Equilibrium

NASA Astrophysics Data System (ADS)

Täuber, Uwe C.

2017-03-01

Scaling ideas and renormalization group approaches proved crucial for a deep understanding and classification of critical phenomena in thermal equilibrium. Over the past decades, these powerful conceptual and mathematical tools were extended to continuous phase transitions separating distinct nonequilibrium stationary states in driven classical and quantum systems. In concordance with detailed numerical simulations and laboratory experiments, several prominent dynamical universality classes have emerged that govern large-scale, long-time scaling properties both near and far from thermal equilibrium. These pertain to genuine specific critical points as well as entire parameter space regions for steady states that display generic scale invariance. The exploration of nonstationary relaxation properties and associated physical aging scaling constitutes a complementary potent means to characterize cooperative dynamics in complex out-of-equilibrium systems. This review describes dynamic scaling features through paradigmatic examples that include near-equilibrium critical dynamics, driven lattice gases and growing interfaces, correlation-dominated reaction-diffusion systems, and basic epidemic models.

A New Equilibrium State for Singly Synchronous Binary Asteroids

NASA Astrophysics Data System (ADS)

Golubov, Oleksiy; Unukovych, Vladyslav; Scheeres, Daniel J.

2018-04-01

The evolution of rotation states of small asteroids is governed by the Yarkovsky–O’Keefe–Radzievskii–Paddack (YORP) effect, nonetheless some asteroids can stop their YORP evolution by attaining a stable equilibrium. The same is true for binary asteroids subjected to the binary YORP (BYORP) effect. Here we discuss a new type of equilibrium that combines these two, which is possible in a singly synchronous binary system. This equilibrium occurs when the normal YORP, the tangential YORP, and the BYORP compensate each other, and tidal torques distribute the angular momentum between the components of the system and dissipate energy. If unperturbed, such a system would remain singly synchronous in perpetuity with constant spin and orbit rates, as the tidal torques dissipate the incoming energy from impinging sunlight at the same rate. The probability of the existence of this kind of equilibrium in a binary system is found to be on the order of a few percent.

Liapunov stability analysis of hybrid dynamical systems in the neighborhood of nontrivial equilibrium

NASA Technical Reports Server (NTRS)

Meirovitch, L.

1973-01-01

This paper is concerned with the stability of a hybrid dynamical system in the neighborhood of a nontrivial equilibrium, where the system consists of one rigid part and n elastic members. The body moves in a central-force field with its mass center describing a circular orbit. The nontrivial equilibrium is defined by steady rotation of the system at an angular velocity equal to the orbital velocity, with the elastic members being in deformed state. A Liapunov stability analysis is performed by assuming small perturbations about the nontrivial equilibrium, where the latter is generally defined by nonlinear differential equations. The theory is applied to a gravity-gradient stabilized satellite with flexible appendages.

Thermal Equilibrium of a Macroscopic Quantum System in a Pure State.

PubMed

Goldstein, Sheldon; Huse, David A; Lebowitz, Joel L; Tumulka, Roderich

2015-09-04

We consider the notion of thermal equilibrium for an individual closed macroscopic quantum system in a pure state, i.e., described by a wave function. The macroscopic properties in thermal equilibrium of such a system, determined by its wave function, must be the same as those obtained from thermodynamics, e.g., spatial uniformity of temperature and chemical potential. When this is true we say that the system is in macroscopic thermal equilibrium (MATE). Such a system may, however, not be in microscopic thermal equilibrium (MITE). The latter requires that the reduced density matrices of small subsystems be close to those obtained from the microcanonical, equivalently the canonical, ensemble for the whole system. The distinction between MITE and MATE is particularly relevant for systems with many-body localization for which the energy eigenfuctions fail to be in MITE while necessarily most of them, but not all, are in MATE. We note, however, that for generic macroscopic systems, including those with MBL, most wave functions in an energy shell are in both MATE and MITE. For a classical macroscopic system, MATE holds for most phase points on the energy surface, but MITE fails to hold for any phase point.

Geometrical Description of Chemical Equilibrium and Le Cha^telier's Principle: Two-Component Systems

ERIC Educational Resources Information Center

Novak, Igor

2018-01-01

Chemical equilibrium is one of the most important concepts in chemistry. The changes in properties of the chemical system at equilibrium induced by variations in pressure, volume, temperature, and concentration are always included in classroom teaching and discussions. This work introduces a novel, geometrical approach to understanding the…

Students' Understanding of Equilibrium and Stability: The Case of Dynamic Systems

ERIC Educational Resources Information Center

Canu, Michaël; de Hosson, Cécile; Duque, Mauricio

2016-01-01

Engineering students in control courses have been observed to lack an understanding of equilibrium and stability, both of which are crucial concepts in this discipline. The introduction of these concepts is generally based on the study of classical examples from Newtonian mechanics supplemented with a control system. Equilibrium and stability are…

General equilibrium characteristics of a dual-lift helicopter system

NASA Technical Reports Server (NTRS)

Cicolani, L. S.; Kanning, G.

1986-01-01

The equilibrium characteristics of a dual-lift helicopter system are examined. The system consists of the cargo attached by cables to the endpoints of a spreader bar which is suspended by cables below two helicopters. Results are given for the orientation angles of the suspension system and its internal forces, and for the helicopter thrust vector requirements under general circumstances, including nonidentical helicopters, any accelerating or static equilibrium reference flight condition, any system heading relative to the flight direction, and any distribution of the load to the two helicopters. Optimum tether angles which minimize the sum of the required thrust magnitudes are also determined. The analysis does not consider the attitude degrees of freedom of the load and helicopters in detail, but assumes that these bodies are stable, and that their aerodynamic forces in equilibrium flight can be determined independently as functions of the reference trajectory. The ranges of these forces for sample helicopters and loads are examined and their effects on the equilibrium characteristics are given parametrically in the results.

Equilibrium Droplets on Deformable Substrates: Equilibrium Conditions.

PubMed

Koursari, Nektaria; Ahmed, Gulraiz; Starov, Victor M

2018-05-15

Equilibrium conditions of droplets on deformable substrates are investigated, and it is proven using Jacobi's sufficient condition that the obtained solutions really provide equilibrium profiles of both the droplet and the deformed support. At the equilibrium, the excess free energy of the system should have a minimum value, which means that both necessary and sufficient conditions of the minimum should be fulfilled. Only in this case, the obtained profiles provide the minimum of the excess free energy. The necessary condition of the equilibrium means that the first variation of the excess free energy should vanish, and the second variation should be positive. Unfortunately, the mentioned two conditions are not the proof that the obtained profiles correspond to the minimum of the excess free energy and they could not be. It is necessary to check whether the sufficient condition of the equilibrium (Jacobi's condition) is satisfied. To the best of our knowledge Jacobi's condition has never been verified for any already published equilibrium profiles of both the droplet and the deformable substrate. A simple model of the equilibrium droplet on the deformable substrate is considered, and it is shown that the deduced profiles of the equilibrium droplet and deformable substrate satisfy the Jacobi's condition, that is, really provide the minimum to the excess free energy of the system. To simplify calculations, a simplified linear disjoining/conjoining pressure isotherm is adopted for the calculations. It is shown that both necessary and sufficient conditions for equilibrium are satisfied. For the first time, validity of the Jacobi's condition is verified. The latter proves that the developed model really provides (i) the minimum of the excess free energy of the system droplet/deformable substrate and (ii) equilibrium profiles of both the droplet and the deformable substrate.

Criticality in a non-equilibrium, driven system: charged colloidal rods (fd-viruses) in electric fields.

PubMed

Kang, K; Dhont, J K G

2009-11-01

Experiments on suspensions of charged colloidal rods (fd-virus particles) in external electric fields are performed, which show that a non-equilibrium critical point can be identified. Several transition lines of field-induced phases and states meet at this point and it is shown that there is a length- and time-scale which diverge at the non-equilibrium critical point. The off-critical and critical behavior is characterized, with both power law and logarithmic divergencies. These experiments show that analogous features of the classical, critical divergence of correlation lengths and relaxation times in equilibrium systems are also exhibited by driven systems that are far out of equilibrium, related to phases/states that do not exist in the absence of the external field.

Equilibrium and Orientation in Cephalopods.

ERIC Educational Resources Information Center

Budelmann, Bernd-Ulrich

1980-01-01

Describes the structure of the equilibrium receptor system in cephalopods, comparing it to the vertebrate counterpart--the vestibular system. Relates the evolution of this complex system to the competition of cephalopods with fishes. (CS)

EAST kinetic equilibrium reconstruction combining with Polarimeter-Interferometer internal measurement constraints

NASA Astrophysics Data System (ADS)

Lian, H.; Liu, H. Q.; Li, K.; Zou, Z. Y.; Qian, J. P.; Wu, M. Q.; Li, G. Q.; Zeng, L.; Zang, Q.; Lv, B.; Jie, Y. X.; EAST Team

2017-12-01

Plasma equilibrium reconstruction plays an important role in the tokamak plasma research. With a high temporal and spatial resolution, the POlarimeter-INTerferometer (POINT) system on EAST has provided effective measurements for 102s H-mode operation. Based on internal Faraday rotation measurements provided by the POINT system, the equilibrium reconstruction with a more accurate core current profile constraint has been demonstrated successfully on EAST. Combining other experimental diagnostics and external magnetic fields measurement, the kinetic equilibrium has also been reconstructed on EAST. Take the pressure and edge current information from kinetic EFIT into the equilibrium reconstruction with Faraday rotation constraint, the new equilibrium reconstruction not only provides a more accurate internal current profile but also contains edge current and pressure information. One time slice result using new kinetic equilibrium reconstruction with POINT data constraints is demonstrated in this paper and the result shows there is a reversed shear of q profile and the pressure profile is also contained. The new improved equilibrium reconstruction is greatly helpful to the future theoretical analysis.

Local thermodynamic equilibrium for globally disequilibrium open systems under stress

NASA Astrophysics Data System (ADS)

Podladchikov, Yury

2016-04-01

Predictive modeling of far and near equilibrium processes is essential for understanding of patterns formation and for quantifying of natural processes that are never in global equilibrium. Methods of both equilibrium and non-equilibrium thermodynamics are needed and have to be combined. For example, predicting temperature evolution due to heat conduction requires simultaneous use of equilibrium relationship between internal energy and temperature via heat capacity (the caloric equation of state) and disequilibrium relationship between heat flux and temperature gradient. Similarly, modeling of rocks deforming under stress, reactions in system open for the porous fluid flow, or kinetic overstepping of the equilibrium reaction boundary necessarily needs both equilibrium and disequilibrium material properties measured under fundamentally different laboratory conditions. Classical irreversible thermodynamics (CIT) is the well-developed discipline providing the working recipes for the combined application of mutually exclusive experimental data such as density and chemical potential at rest under constant pressure and temperature and viscosity of the flow under stress. Several examples will be presented.

Chemical equilibrium. [maximizing entropy of gas system to derive relations between thermodynamic variables

NASA Technical Reports Server (NTRS)

1976-01-01

The entropy of a gas system with the number of particles subject to external control is maximized to derive relations between the thermodynamic variables that obtain at equilibrium. These relations are described in terms of the chemical potential, defined as equivalent partial derivatives of entropy, energy, enthalpy, free energy, or free enthalpy. At equilibrium, the change in total chemical potential must vanish. This fact is used to derive the equilibrium constants for chemical reactions in terms of the partition functions of the species involved in the reaction. Thus the equilibrium constants can be determined accurately, just as other thermodynamic properties, from a knowledge of the energy levels and degeneracies for the gas species involved. These equilibrium constants permit one to calculate the equilibrium concentrations or partial pressures of chemically reacting species that occur in gas mixtures at any given condition of pressure and temperature or volume and temperature.

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

PubMed

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.

Stochastic thermodynamics of quantum maps with and without equilibrium.

PubMed

Barra, Felipe; Lledó, Cristóbal

2017-11-01

We study stochastic thermodynamics for a quantum system of interest whose dynamics is described by a completely positive trace-preserving (CPTP) map as a result of its interaction with a thermal bath. We define CPTP maps with equilibrium as CPTP maps with an invariant state such that the entropy production due to the action of the map on the invariant state vanishes. Thermal maps are a subgroup of CPTP maps with equilibrium. In general, for CPTP maps, the thermodynamic quantities, such as the entropy production or work performed on the system, depend on the combined state of the system plus its environment. We show that these quantities can be written in terms of system properties for maps with equilibrium. The relations that we obtain are valid for arbitrary coupling strengths between the system and the thermal bath. The fluctuations of thermodynamic quantities are considered in the framework of a two-point measurement scheme. We derive the entropy production fluctuation theorem for general maps and a fluctuation relation for the stochastic work on a system that starts in the Gibbs state. Some simplifications for the probability distributions in the case of maps with equilibrium are presented. We illustrate our results by considering spin 1/2 systems under thermal maps, nonthermal maps with equilibrium, maps with nonequilibrium steady states, and concatenations of them. Finally, and as an important application, we consider a particular limit in which the concatenation of maps generates a continuous time evolution in Lindblad form for the system of interest, and we show that the concept of maps with and without equilibrium translates into Lindblad equations with and without quantum detailed balance, respectively. The consequences for the thermodynamic quantities in this limit are discussed.

Stochastic thermodynamics of quantum maps with and without equilibrium

NASA Astrophysics Data System (ADS)

Barra, Felipe; Lledó, Cristóbal

2017-11-01

We study stochastic thermodynamics for a quantum system of interest whose dynamics is described by a completely positive trace-preserving (CPTP) map as a result of its interaction with a thermal bath. We define CPTP maps with equilibrium as CPTP maps with an invariant state such that the entropy production due to the action of the map on the invariant state vanishes. Thermal maps are a subgroup of CPTP maps with equilibrium. In general, for CPTP maps, the thermodynamic quantities, such as the entropy production or work performed on the system, depend on the combined state of the system plus its environment. We show that these quantities can be written in terms of system properties for maps with equilibrium. The relations that we obtain are valid for arbitrary coupling strengths between the system and the thermal bath. The fluctuations of thermodynamic quantities are considered in the framework of a two-point measurement scheme. We derive the entropy production fluctuation theorem for general maps and a fluctuation relation for the stochastic work on a system that starts in the Gibbs state. Some simplifications for the probability distributions in the case of maps with equilibrium are presented. We illustrate our results by considering spin 1/2 systems under thermal maps, nonthermal maps with equilibrium, maps with nonequilibrium steady states, and concatenations of them. Finally, and as an important application, we consider a particular limit in which the concatenation of maps generates a continuous time evolution in Lindblad form for the system of interest, and we show that the concept of maps with and without equilibrium translates into Lindblad equations with and without quantum detailed balance, respectively. The consequences for the thermodynamic quantities in this limit are discussed.

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

PubMed

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.

A new vapor-liquid equilibrium apparatus for hydrogen fluoride containing systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jongcheon Lee; Hwayong Kim; Jong Sung Lim

1996-12-31

A new circulating type apparatus has been constructed to obtain reliable equilibrium PTxy data for hydrogen fluoride (HF) containing system. Equilibrium cell with Pyrex windows protected by Teflon PFA sheets to prevent the corrosion was used. Isothermal vapor-liquid equilibrium data for the 1,1-difluoroethane (HFC-152a) + HF system at 288.23 and 298.35 K were obtained, and compared with PTx measurement results. Experimental data were correlated using Lencka and Anderko equation of state for HF with the Wong-Sandler mixing rule as well as the van der Waals one fluid mixing rule. The Wong-Sandler mixing rule gives better results. 5 refs., 3 figs.

Nonequilibrium quantum dynamics and transport: from integrability to many-body localization

NASA Astrophysics Data System (ADS)

Vasseur, Romain; Moore, Joel E.

2016-06-01

We review the non-equilibrium dynamics of many-body quantum systems after a quantum quench with spatial inhomogeneities, either in the Hamiltonian or in the initial state. We focus on integrable and many-body localized systems that fail to self-thermalize in isolation and for which the standard hydrodynamical picture breaks down. The emphasis is on universal dynamics, non-equilibrium steady states and new dynamical phases of matter, and on phase transitions far from thermal equilibrium. We describe how the infinite number of conservation laws of integrable and many-body localized systems lead to complex non-equilibrium states beyond the traditional dogma of statistical mechanics.

Non-equilibrium phase transitions in a driven-dissipative system of interacting bosons

NASA Astrophysics Data System (ADS)

Young, Jeremy T.; Foss-Feig, Michael; Gorshkov, Alexey V.; Maghrebi, Mohammad F.

2017-04-01

Atomic, molecular, and optical systems provide unique opportunities to study simple models of driven-dissipative many-body quantum systems. Typically, one is interested in the resultant steady state, but the non-equilibrium nature of the physics involved presents several problems in understanding its behavior theoretically. Recently, it has been shown that in many of these models, it is possible to map the steady-state phase transitions onto classical equilibrium phase transitions. In the language of Keldysh field theory, this relation typically only becomes apparent after integrating out massive fields near the critical point, leaving behind a single massless field undergoing near-equilibrium dynamics. In this talk, we study a driven-dissipative XXZ bosonic model and discover critical points at which two fields become gapless. Each critical point separates three different possible phases: a uniform phase, an anti-ferromagnetic phase, and a limit cycle phase. Furthermore, a description in terms of an equilibrium phase transition does not seem possible, so the associated phase transitions appear to be inherently non-equilibrium.

LeChâtelier's Principle in the Sciences

NASA Astrophysics Data System (ADS)

Thomsen, Volker B. E.

2000-02-01

LeChâtelier's principle of chemical equilibrium is actually a very general statement about systems in equilibrium and their behavior when subjected to external force or stress. Although one almost never finds mention of his name or law in other sciences, analogous principles and concepts do exist. In this note we examine some of the similar forms taken by this chemical principle in the fields of physics, geology, biology, and economics. Lenz's law in physics is an example of electromagnetic equilibrium and the geological principle of isostatic uplift concerns mechanical equilibrium. Both are strictly consequences of conservation of energy. LeChâtelier's principle deals with thermodynamic equilibrium and involves both the first and second laws of thermodynamics. The concept of homeostasis in biology and the economic law of supply and demand are both equilibrium-like principles, but involve systems in the steady state. However, all these principles involve the stability of the system under consideration and the analogies presented may be useful in the teaching of LeChâtelier's principle.

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

NASA Astrophysics Data System (ADS)

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.

Collocation of equilibria in gravitational field of triangular body via mass redistribution

NASA Astrophysics Data System (ADS)

Burov, Alexander A.; Guerman, Anna D.; Nikonov, Vasily I.

2018-05-01

We consider a gravitating system with triangular mass distribution that can be used as approximation of gravitational field for small irregular celestial bodies. In such system, the locations of equilibrium points, that is, the points where the gravitational forces are balanced, are analyzed. The goal is to find the mass distribution which provides equilibrium in a pre-assigned location near the triangular system, and to study the stability of this equilibrium.

Detecting temperature fluctuations at equilibrium.

PubMed

Dixit, Purushottam D

2015-05-21

The Gibbs and the Boltzmann definition of temperature agree only in the macroscopic limit. The ambiguity in identifying the equilibrium temperature of a finite-sized 'small' system exchanging energy with a bath is usually understood as a limitation of conventional statistical mechanics. We interpret this ambiguity as resulting from a stochastically fluctuating temperature coupled with the phase space variables giving rise to a broad temperature distribution. With this ansatz, we develop the equilibrium statistics and dynamics of small systems. Numerical evidence using an analytically tractable model shows that the effects of temperature fluctuations can be detected in the equilibrium and dynamical properties of the phase space of the small system. Our theory generalizes statistical mechanics to small systems relevant in biophysics and nanotechnology.

Entropy is in Flux V3.4

NASA Astrophysics Data System (ADS)

Kadanoff, Leo P.

2017-05-01

The science of thermodynamics was put together in the Nineteenth Century to describe large systems in equilibrium. One part of thermodynamics defines entropy for equilibrium systems and demands an ever-increasing entropy for non-equilibrium ones. Since thermodynamics does not define entropy out of equilibrium, pure thermodynamics cannot follow the details of how this increase occurs. However, starting with the work of Ludwig Boltzmann in 1872, and continuing to the present day, various models of non-equilibrium behavior have been put together with the specific aim of generalizing the concept of entropy to non-equilibrium situations. This kind of entropy has been termed kinetic entropy to distinguish it from the thermodynamic variety. Knowledge of kinetic entropy started from Boltzmann's insight about his equation for the time dependence of gaseous systems. In this paper, his result is stated as a definition of kinetic entropy in terms of a local equation for the entropy density. This definition is then applied to Landau's theory of the Fermi liquid thereby giving the kinetic entropy within that theory. The dynamics of many condensed matter systems including Fermi liquids, low temperature superfluids, and ordinary metals lend themselves to the definition of kinetic entropy. In fact, entropy has been defined and used for a wide variety of situations in which a condensed matter system has been allowed to relax for a sufficient period so that the very most rapid fluctuations have been ironed out. One of the broadest applications of non-equilibrium analysis considers quantum degenerate systems using Martin-Schwinger Green's functions (Phys Rev 115:1342-1373, 1959) as generalized Wigner functions, g^<({p},ω ,{R},T) and g^>({p},ω ,{R},T). This paper describes once again how the quantum kinetic equations for these functions give locally defined conservation laws for mass momentum and energy. In local thermodynamic equilibrium, this kinetic theory enables a reasonable definition of the density of kinetic entropy. However, when the system is outside of local equilibrium, this definition fails. It is speculated that quantum entanglement is the source of this failure.

Disorder-mediated crowd control in an active matter system

NASA Astrophysics Data System (ADS)

Pinçe, Erçağ; Velu, Sabareesh K. P.; Callegari, Agnese; Elahi, Parviz; Gigan, Sylvain; Volpe, Giovanni; Volpe, Giorgio

2016-03-01

Living active matter systems such as bacterial colonies, schools of fish and human crowds, display a wealth of emerging collective and dynamic behaviours as a result of far-from-equilibrium interactions. The dynamics of these systems are better understood and controlled considering their interaction with the environment, which for realistic systems is often highly heterogeneous and disordered. Here, we demonstrate that the presence of spatial disorder can alter the long-term dynamics in a colloidal active matter system, making it switch between gathering and dispersal of individuals. At equilibrium, colloidal particles always gather at the bottom of any attractive potential; however, under non-equilibrium driving forces in a bacterial bath, the colloids disperse if disorder is added to the potential. The depth of the local roughness in the environment regulates the transition between gathering and dispersal of individuals in the active matter system, thus inspiring novel routes for controlling emerging behaviours far from equilibrium.

Assessment of Stable Isotope Distribution in Complex Systems

NASA Astrophysics Data System (ADS)

He, Y.; Cao, X.; Wang, J.; Bao, H.

2017-12-01

Biomolecules in living organisms have the potential to approach chemical steady state and even apparent isotope equilibrium because enzymatic reactions are intrinsically reversible. If an apparent local equilibrium can be identified, enzymatic reversibility and its controlling factors may be quantified, which helps to understand complex biochemical processes. Earlier research on isotope fractionation tends to focus on specific process and compare mostly two different chemical species. Using linear regression, "Thermodynamic order", which refers to correlated δ13C and 13β values, has been proposed to be present among many biomolecules by Galimov et al. However, the concept "thermodynamic order" they proposed and the approach they used has been questioned. Here, we propose that the deviation of a complex system from its equilibrium state can be rigorously described as a graph problem as is applied in discrete mathematics. The deviation of isotope distribution from equilibrium state and apparent local isotope equilibrium among a subset of biomolecules can be assessed using an apparent fractionation difference matrix (|Δα|). Applying the |Δα| matrix analysis to earlier published data of amino acids, we show the existence of apparent local equilibrium among different amino acids in potato and a kind of green alga. The existence of apparent local equilibrium is in turn consistent with the notion that enzymatic reactions can be reversible even in living systems. The result also implies that previous emphasis on external carbon source intake may be misplaced when studying isotope distribution in physiology. In addition to the identification of local equilibrium among biomolecules, the difference matrix approach has the potential to explore chemical or isotope equilibrium state in extraterrestrial bodies, to distinguish living from non-living systems, and to classify living species. This approach will benefit from large numbers of systematic data and advanced pattern recognition techniques.

GENERIC Integrators: Structure Preserving Time Integration for Thermodynamic Systems

NASA Astrophysics Data System (ADS)

Öttinger, Hans Christian

2018-04-01

Thermodynamically admissible evolution equations for non-equilibrium systems are known to possess a distinct mathematical structure. Within the GENERIC (general equation for the non-equilibrium reversible-irreversible coupling) framework of non-equilibrium thermodynamics, which is based on continuous time evolution, we investigate the possibility of preserving all the structural elements in time-discretized equations. Our approach, which follows Moser's [1] construction of symplectic integrators for Hamiltonian systems, is illustrated for the damped harmonic oscillator. Alternative approaches are sketched.

Remnant Geometric Hall Response in a Quantum Quench.

PubMed

Wilson, Justin H; Song, Justin C W; Refael, Gil

2016-12-02

Out-of-equilibrium systems can host phenomena that transcend the usual restrictions of equilibrium systems. Here, we unveil how out-of-equilibrium states, prepared via a quantum quench in a two-band system, can exhibit a nonzero Hall-type current-a remnant Hall response-even when the instantaneous Hamiltonian is time reversal symmetric (in contrast to equilibrium Hall currents). Interestingly, the remnant Hall response arises from the coherent dynamics of the wave function that retain a remnant of its quantum geometry postquench, and can be traced to processes beyond linear response. Quenches in two-band Dirac systems are natural venues for realizing remnant Hall currents, which exist when either mirror or time-reversal symmetry are broken (before or after the quench). Its long time persistence, sensitivity to symmetry breaking, and decoherence-type relaxation processes allow it to be used as a sensitive diagnostic of the complex out-of-equilibrium dynamics readily controlled and probed in cold-atomic optical lattice experiments.

Possible dynamical explanations for Paltridge's principle of maximum entropy production

DOE Office of Scientific and Technical Information (OSTI.GOV)

Virgo, Nathaniel, E-mail: nathanielvirgo@gmail.com; Ikegami, Takashi, E-mail: nathanielvirgo@gmail.com

2014-12-05

Throughout the history of non-equilibrium thermodynamics a number of theories have been proposed in which complex, far from equilibrium flow systems are hypothesised to reach a steady state that maximises some quantity. Perhaps the most celebrated is Paltridge's principle of maximum entropy production for the horizontal heat flux in Earth's atmosphere, for which there is some empirical support. There have been a number of attempts to derive such a principle from maximum entropy considerations. However, we currently lack a more mechanistic explanation of how any particular system might self-organise into a state that maximises some quantity. This is in contrastmore » to equilibrium thermodynamics, in which models such as the Ising model have been a great help in understanding the relationship between the predictions of MaxEnt and the dynamics of physical systems. In this paper we show that, unlike in the equilibrium case, Paltridge-type maximisation in non-equilibrium systems cannot be achieved by a simple dynamical feedback mechanism. Nevertheless, we propose several possible mechanisms by which maximisation could occur. Showing that these occur in any real system is a task for future work. The possibilities presented here may not be the only ones. We hope that by presenting them we can provoke further discussion about the possible dynamical mechanisms behind extremum principles for non-equilibrium systems, and their relationship to predictions obtained through MaxEnt.« less

A Novel Type of Chaotic Attractor for Quadratic Systems Without Equilibriums

NASA Astrophysics Data System (ADS)

Dantsev, Danylo

In this paper, a new chaotic dynamic system without equilibriums is presented. A conducted research of the qualitative properties of the discovered system reveals a noncompliance between the bifurcation behavior of the system and the Feigenbaum-Sharkovskii-Magnitsky theory. Additional research of known systems confirms the discrepancy.

Stability of equilibrium solutions of Hamiltonian systems with n-degrees of freedom and single resonance in the critical case

NASA Astrophysics Data System (ADS)

dos Santos, Fabio; Vidal, Claudio

2018-04-01

In this paper we give new results for the stability of one equilibrium solution of an autonomous analytic Hamiltonian system in a neighborhood of the equilibrium point with n-degrees of freedom. Our Main Theorem generalizes several results existing in the literature and mainly we give information in the critical cases (i.e., the condition of stability and instability is not fulfilled). In particular, our Main Theorem provides necessary and sufficient conditions for stability of the equilibrium solutions under the existence of a single resonance. Using analogous tools used in the Main Theorem for the critical case, we study the stability or instability of degenerate equilibrium points in Hamiltonian systems with one degree of freedom. We apply our results to the stability of Hamiltonians of the type of cosmological models as in planar as in the spatial case.

Revealing missing charges with generalised quantum fluctuation relations.

PubMed

Mur-Petit, J; Relaño, A; Molina, R A; Jaksch, D

2018-05-22

The non-equilibrium dynamics of quantum many-body systems is one of the most fascinating problems in physics. Open questions range from how they relax to equilibrium to how to extract useful work from them. A critical point lies in assessing whether a system has conserved quantities (or 'charges'), as these can drastically influence its dynamics. Here we propose a general protocol to reveal the existence of charges based on a set of exact relations between out-of-equilibrium fluctuations and equilibrium properties of a quantum system. We apply these generalised quantum fluctuation relations to a driven quantum simulator, demonstrating their relevance to obtain unbiased temperature estimates from non-equilibrium measurements. Our findings will help guide research on the interplay of quantum and thermal fluctuations in quantum simulation, in studying the transition from integrability to chaos and in the design of new quantum devices.

Diagnostic modeling of trace metal partitioning in south San Francisco Bay

USGS Publications Warehouse

Wood, T. W.; Baptista, A. M.; Kuwabara, J.S.; Flegal, A.R.

1995-01-01

The numerical results indicate that aqueous speciation will control basin-scale spatial variations in the apparent distribution coefficient, Kda, if the system is close to equilibrium. However, basin-scale spatial variations in Kda are determined by the location of the sources of metal and the suspended solids concentration of the receiving water if the system is far from equilibrium. The overall spatial variability in Kda also increases as the system moves away from equilibrium.

Equilibrium points and associated periodic orbits in the gravity of binary asteroid systems: (66391) 1999 KW4 as an example

NASA Astrophysics Data System (ADS)

Shi, Yu; Wang, Yue; Xu, Shijie

2018-04-01

The motion of a massless particle in the gravity of a binary asteroid system, referred as the restricted full three-body problem (RF3BP), is fundamental, not only for the evolution of the binary system, but also for the design of relevant space missions. In this paper, equilibrium points and associated periodic orbit families in the gravity of a binary system are investigated, with the binary (66391) 1999 KW4 as an example. The polyhedron shape model is used to describe irregular shapes and corresponding gravity fields of the primary and secondary of (66391) 1999 KW4, which is more accurate than the ellipsoid shape model in previous studies and provides a high-fidelity representation of the gravitational environment. Both of the synchronous and non-synchronous states of the binary system are considered. For the synchronous binary system, the equilibrium points and their stability are determined, and periodic orbit families emanating from each equilibrium point are generated by using the shooting (multiple shooting) method and the homotopy method, where the homotopy function connects the circular restricted three-body problem and RF3BP. In the non-synchronous binary system, trajectories of equivalent equilibrium points are calculated, and the associated periodic orbits are obtained by using the homotopy method, where the homotopy function connects the synchronous and non-synchronous systems. Although only the binary (66391) 1999 KW4 is considered, our methods will also be well applicable to other binary systems with polyhedron shape data. Our results on equilibrium points and associated periodic orbits provide general insights into the dynamical environment and orbital behaviors in proximity of small binary asteroids and enable the trajectory design and mission operations in future binary system explorations.

The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation

NASA Astrophysics Data System (ADS)

de Oliveira, Luciana Renata; Bazzani, Armando; Giampieri, Enrico; Castellani, Gastone C.

2014-08-01

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 systems and to their capabilities to switch from one state to another as is observed during synaptic plasticity, cell fate determination, and differentiation.

The role of non-equilibrium fluxes in the relaxation processes of the linear chemical master equation.

PubMed

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 capabilities to switch from one state to another as is observed during synaptic plasticity, cell fate determination, and differentiation.

Failure of Local Thermal Equilibrium in Quantum Friction

NASA Astrophysics Data System (ADS)

Intravaia, F.; Behunin, R. O.; Henkel, C.; Busch, K.; Dalvit, D. A. R.

2016-09-01

Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in nonequilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and quantum friction. Under most circumstances the complexity of such nonequilibrium systems requires a number of approximations to make theoretical descriptions tractable. In particular, it is often assumed that spatially separated components of a system thermalize with their immediate surroundings, although the global state of the system is out of equilibrium. This powerful assumption reduces the complexity of nonequilibrium systems to the local application of well-founded equilibrium concepts. While this technique appears to be consistent for the description of some phenomena, we show that it fails for quantum friction by underestimating by approximately 80% the magnitude of the drag force. Our results show that the correlations among the components of driven, but steady-state, quantum systems invalidate the assumption of local thermal equilibrium, calling for a critical reexamination of this approach for describing the physics of nonequilibrium systems.

Thermodynamics of stoichiometric biochemical networks in living systems far from equilibrium.

PubMed

Qian, Hong; Beard, Daniel A

2005-04-22

The principles of thermodynamics apply to both equilibrium and nonequilibrium biochemical systems. The mathematical machinery of the classic thermodynamics, however, mainly applies to systems in equilibrium. We introduce a thermodynamic formalism for the study of metabolic biochemical reaction (open, nonlinear) networks in both time-dependent and time-independent nonequilibrium states. Classical concepts in equilibrium thermodynamics-enthalpy, entropy, and Gibbs free energy of biochemical reaction systems-are generalized to nonequilibrium settings. Chemical motive force, heat dissipation rate, and entropy production (creation) rate, key concepts in nonequilibrium systems, are introduced. Dynamic equations for the thermodynamic quantities are presented in terms of the key observables of a biochemical network: stoichiometric matrix Q, reaction fluxes J, and chemical potentials of species mu without evoking empirical rate laws. Energy conservation and the Second Law are established for steady-state and dynamic biochemical networks. The theory provides the physiochemical basis for analyzing large-scale metabolic networks in living organisms.

COLLABORATIVE RESEARCH AND DEVELOPMENT (CR&D) Delivery Order 0059: Molecular Dynamics Modeling Support

DTIC Science & Technology

2008-03-01

Molecular Dynamics Simulations 5 Theory: Equilibrium Molecular Dynamics Simulations 6 Theory: Non...Equilibrium Molecular Dynamics Simulations 8 Carbon Nanotube Simulations : Approach and results from equilibrium and non-equilibrium molecular dynamics ...touched from the perspective of molecular dynamics simulations . However, ordered systems such as “Carbon Nanotubes” have been investigated in terms

MINTEQA2

EPA Science Inventory

MINTEQA2 is a equilibrium speciation model that can be used to calculate the equilibrium composition of dilute aqueous solutions in the laboratory or in natural aqueous systems. The model is useful for calculating the equilibrium mass distribution among dissolved species, adsorb...

Information-theoretic equilibrium and observable thermalization

NASA Astrophysics Data System (ADS)

Anzà, F.; Vedral, V.

2017-03-01

A crucial point in statistical mechanics is the definition of the notion of thermal equilibrium, which can be given as the state that maximises the von Neumann entropy, under the validity of some constraints. Arguing that such a notion can never be experimentally probed, in this paper we propose a new notion of thermal equilibrium, focused on observables rather than on the full state of the quantum system. We characterise such notion of thermal equilibrium for an arbitrary observable via the maximisation of its Shannon entropy and we bring to light the thermal properties that it heralds. The relation with Gibbs ensembles is studied and understood. We apply such a notion of equilibrium to a closed quantum system and show that there is always a class of observables which exhibits thermal equilibrium properties and we give a recipe to explicitly construct them. Eventually, an intimate connection with the Eigenstate Thermalisation Hypothesis is brought to light.

Information-theoretic equilibrium and observable thermalization

PubMed Central

Anzà, F.; Vedral, V.

2017-01-01

A crucial point in statistical mechanics is the definition of the notion of thermal equilibrium, which can be given as the state that maximises the von Neumann entropy, under the validity of some constraints. Arguing that such a notion can never be experimentally probed, in this paper we propose a new notion of thermal equilibrium, focused on observables rather than on the full state of the quantum system. We characterise such notion of thermal equilibrium for an arbitrary observable via the maximisation of its Shannon entropy and we bring to light the thermal properties that it heralds. The relation with Gibbs ensembles is studied and understood. We apply such a notion of equilibrium to a closed quantum system and show that there is always a class of observables which exhibits thermal equilibrium properties and we give a recipe to explicitly construct them. Eventually, an intimate connection with the Eigenstate Thermalisation Hypothesis is brought to light. PMID:28266646

Information-theoretic equilibrium and observable thermalization.

PubMed

Anzà, F; Vedral, V

2017-03-07

A crucial point in statistical mechanics is the definition of the notion of thermal equilibrium, which can be given as the state that maximises the von Neumann entropy, under the validity of some constraints. Arguing that such a notion can never be experimentally probed, in this paper we propose a new notion of thermal equilibrium, focused on observables rather than on the full state of the quantum system. We characterise such notion of thermal equilibrium for an arbitrary observable via the maximisation of its Shannon entropy and we bring to light the thermal properties that it heralds. The relation with Gibbs ensembles is studied and understood. We apply such a notion of equilibrium to a closed quantum system and show that there is always a class of observables which exhibits thermal equilibrium properties and we give a recipe to explicitly construct them. Eventually, an intimate connection with the Eigenstate Thermalisation Hypothesis is brought to light.

Universal laws of human society's income distribution

NASA Astrophysics Data System (ADS)

Tao, Yong

2015-10-01

General equilibrium equations in economics play the same role with many-body Newtonian equations in physics. Accordingly, each solution of the general equilibrium equations can be regarded as a possible microstate of the economic system. Since Arrow's Impossibility Theorem and Rawls' principle of social fairness will provide a powerful support for the hypothesis of equal probability, then the principle of maximum entropy is available in a just and equilibrium economy so that an income distribution will occur spontaneously (with the largest probability). Remarkably, some scholars have observed such an income distribution in some democratic countries, e.g. USA. This result implies that the hypothesis of equal probability may be only suitable for some "fair" systems (economic or physical systems). From this meaning, the non-equilibrium systems may be "unfair" so that the hypothesis of equal probability is unavailable.

Balance Mass Flux and Velocity Across the Equilibrium Line in Ice Drainage Systems of Greenland

NASA Technical Reports Server (NTRS)

Zwally, H. Jay; Giovinetto, Mario B.; Koblinsky, Chester J. (Technical Monitor)

2001-01-01

Estimates of balance mass flux and the depth-averaged ice velocity through the cross-section aligned with the equilibrium line are produced for each of six drainage systems in Greenland. (The equilibrium line, which lies at approximately 1200 m elevation on the ice sheet, is the boundary between the area of net snow accumulation at higher elevations and the areas of net melting at lower elevations around the ice sheet.) Ice drainage divides and six major drainage systems are delineated using surface topography from ERS (European Remote Sensing) radar altimeter data. The net accumulation rate in the accumulation zone bounded by the equilibrium line is 399 Gt/yr and net ablation rate in the remaining area is 231 Gt/yr. (1 GigaTon of ice is 1090 kM(exp 3). The mean balance mass flux and depth-averaged ice velocity at the cross-section aligned with the modeled equilibrium line are 0.1011 Gt kM(exp -2)/yr and 0.111 km/yr, respectively, with little variation in these values from system to system. The ratio of the ice mass above the equilibrium line to the rate of mass output implies an effective exchange time of approximately 6000 years for total mass exchange. The range of exchange times, from a low of 3 ka in the SE drainage system to 14 ka in the NE, suggests a rank as to which regions of the ice sheet may respond more rapidly to climate fluctuations.

Approaches to the Treatment of Equilibrium Perturbations

NASA Astrophysics Data System (ADS)

Canagaratna, Sebastian G.

2003-10-01

Perturbations from equilibrium are treated in the textbooks by a combination of Le Châtelier's principle, the comparison of the equilibrium constant K with the reaction quotient Q,and the kinetic approach. Each of these methods is briefly reviewed. This is followed by derivations of the variation of the equilibrium value of the extent of reaction, ξeq, with various parameters on which it depends. Near equilibrium this relationship can be represented by a straight line. The equilibrium system can be regarded as moving on this line as the parameter is varied. The slope of the line depends on quantities like enthalpy of reaction, volume of reaction and so forth. The derivation shows that these quantities pertain to the equilibrium system, not the standard state. Also, the derivation makes clear what kind of assumptions underlie our conclusions. The derivation of these relations involves knowledge of thermodynamics that is well within the grasp of junior level physical chemistry students. The conclusions that follow from the derived relations are given as subsidiary rules in the form of the slope of ξeq, with T, p, et cetera. The rules are used to develop a visual way of predicting the direction of shift of a perturbed system. This method can be used to supplement one of the other methods even at the introductory level.

A Bayesian perspective on Markovian dynamics and the fluctuation theorem

NASA Astrophysics Data System (ADS)

Virgo, Nathaniel

2013-08-01

One of E. T. Jaynes' most important achievements was to derive statistical mechanics from the maximum entropy (MaxEnt) method. I re-examine a relatively new result in statistical mechanics, the Evans-Searles fluctuation theorem, from a MaxEnt perspective. This is done in the belief that interpreting such results in Bayesian terms will lead to new advances in statistical physics. The version of the fluctuation theorem that I will discuss applies to discrete, stochastic systems that begin in a non-equilibrium state and relax toward equilibrium. I will show that for such systems the fluctuation theorem can be seen as a consequence of the fact that the equilibrium distribution must obey the property of detailed balance. Although the principle of detailed balance applies only to equilibrium ensembles, it puts constraints on the form of non-equilibrium trajectories. This will be made clear by taking a novel kind of Bayesian perspective, in which the equilibrium distribution is seen as a prior over the system's set of possible trajectories. Non-equilibrium ensembles are calculated from this prior using Bayes' theorem, with the initial conditions playing the role of the data. I will also comment on the implications of this perspective for the question of how to derive the second law.

Equilibrium and nonequilibrium models on Solomon networks

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2016-05-01

We investigate the critical properties of the equilibrium and nonequilibrium systems on Solomon networks. The equilibrium and nonequilibrium systems studied here are the Ising and Majority-vote models, respectively. These systems are simulated by applying the Monte Carlo method. We calculate the critical points, as well as the critical exponents ratio γ/ν, β/ν and 1/ν. We find that both systems present identical exponents on Solomon networks and are of different universality class as the regular two-dimensional ferromagnetic model. Our results are in agreement with the Grinstein criterion for models with up and down symmetry on regular lattices.

Computing Equilibrium Chemical Compositions

NASA Technical Reports Server (NTRS)

Mcbride, Bonnie J.; Gordon, Sanford

1995-01-01

Chemical Equilibrium With Transport Properties, 1993 (CET93) computer program provides data on chemical-equilibrium compositions. Aids calculation of thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93/PC is version of CET93 specifically designed to run within 640K memory limit of MS-DOS operating system. CET93/PC written in FORTRAN.

Accelerated Self-Replication under Non-Equilibrium, Periodic Energy Delivery

NASA Astrophysics Data System (ADS)

Zhang, Rui; Olvera de La Cruz, Monica

2014-03-01

Self-replication is a remarkable phenomenon in nature that has fascinated scientists for decades. In a self-replicating system, the original units are attracted to a template, which induce their binding. In equilibrium, the energy required to disassemble the newly assembled copy from the mother template is supplied by thermal energy. The possibility of optimizing self-replication is explored by controlling the frequency at which energy is supplied to the system. A model system inspired by a class of light switchable colloids is considered where light is used to control the interactions. Conditions under which self-replication can be significantly more effective under non-equilibrium, cyclic energy delivery than under equilibrium constant energy conditions are identified. Optimal self-replication does not require constant energy expenditure. Instead, the proper timing at which energy is delivered to the system is an essential controllable parameter to induce high replication rates. This work was supported by the Non-Equilibrium Energy Research Center (NERC), which is an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0000989.

Temperature in and out of equilibrium: A review of concepts, tools and attempts

NASA Astrophysics Data System (ADS)

Puglisi, A.; Sarracino, A.; Vulpiani, A.

2017-11-01

We review the general aspects of the concept of temperature in equilibrium and non-equilibrium statistical mechanics. Although temperature is an old and well-established notion, it still presents controversial facets. After a short historical survey of the key role of temperature in thermodynamics and statistical mechanics, we tackle a series of issues which have been recently reconsidered. In particular, we discuss different definitions and their relevance for energy fluctuations. The interest in such a topic has been triggered by the recent observation of negative temperatures in condensed matter experiments. Moreover, the ability to manipulate systems at the micro and nano-scale urges to understand and clarify some aspects related to the statistical properties of small systems (as the issue of temperature's ;fluctuations;). We also discuss the notion of temperature in a dynamical context, within the theory of linear response for Hamiltonian systems at equilibrium and stochastic models with detailed balance, and the generalized fluctuation-response relations, which provide a hint for an extension of the definition of temperature in far-from-equilibrium systems. To conclude we consider non-Hamiltonian systems, such as granular materials, turbulence and active matter, where a general theoretical framework is still lacking.

Is the Reaction Equilibrium Composition in Non-ideal Mixtures Uniquely Determined by the Initial Composition?

NASA Astrophysics Data System (ADS)

Sefcik, Jan

1998-05-01

Reaction equilibrium can be mathematically described by the equilibrium equation and the reaction equilibrium composition can be calculated by solving this equation. It can be proved by non-elementary thermodynamic arguments that for a generic system with given initial composition, temperature and pressure there is a unique stable equilibrium state corresponding to the global minimum of the Gibbs free energy function. However, when the concept of equilibrium is introduced in undergraduate chemistry and chemical engineering courses, such arguments are generally not accessible. When there is a single reaction equilibrium among mixture components and the components form an ideal mixture, it has been demonstrated by a simple, elegant mathematical argument that there is a unique composition satisfying the equilibrium equation. It has been also suggested that this particular argument extends to non-ideal mixtures by simply incorporating activity coefficients. We show that the argument extension to non-ideal systems is not generally valid. Increasing non-ideality can result in non-monotonicity of the function crucial for the simple uniqueness argument, and only later it leads to non-uniqueness and hence phase separation. The main feature responsible for this is a composition dependence of activity coefficients in non-ideal mixtures.

Out-of-equilibrium relaxation of the thermal Casimir effect in a model polarizable material

NASA Astrophysics Data System (ADS)

Dean, David S.; Démery, Vincent; Parsegian, V. Adrian; Podgornik, Rudolf

2012-03-01

Relaxation of the thermal Casimir or van der Waals force (the high temperature limit of the Casimir force) for a model dielectric medium is investigated. We start with a model of interacting polarization fields with a dynamics that leads to a frequency dependent dielectric constant of the Debye form. In the static limit, the usual zero frequency Matsubara mode component of the Casimir force is recovered. We then consider the out-of-equilibrium relaxation of the van der Waals force to its equilibrium value when two initially uncorrelated dielectric bodies are brought into sudden proximity. For the interaction between dielectric slabs, it is found that the spatial dependence of the out-of-equilibrium force is the same as the equilibrium one, but it has a time dependent amplitude, or Hamaker coefficient, which increases in time to its equilibrium value. The final relaxation of the force to its equilibrium value is exponential in systems with a single or finite number of polarization field relaxation times. However, in systems, such as those described by the Havriliak-Negami dielectric constant with a broad distribution of relaxation times, we observe a much slower power law decay to the equilibrium value.

Entropy production in a fluid-solid system far from thermodynamic equilibrium.

PubMed

Chung, Bong Jae; Ortega, Blas; Vaidya, Ashwin

2017-11-24

The terminal orientation of a rigid body in a moving fluid is an example of a dissipative system, out of thermodynamic equilibrium and therefore a perfect testing ground for the validity of the maximum entropy production principle (MaxEP). Thus far, dynamical equations alone have been employed in studying the equilibrium states in fluid-solid interactions, but these are far too complex and become analytically intractable when inertial effects come into play. At that stage, our only recourse is to rely on numerical techniques which can be computationally expensive. In our past work, we have shown that the MaxEP is a reliable tool to help predict orientational equilibrium states of highly symmetric bodies such as cylinders, spheroids and toroidal bodies. The MaxEP correctly helps choose the stable equilibrium in these cases when the system is slightly out of thermodynamic equilibrium. In the current paper, we expand our analysis to examine i) bodies with fewer symmetries than previously reported, for instance, a half-ellipse and ii) when the system is far from thermodynamic equilibrium. Using two-dimensional numerical studies at Reynolds numbers ranging between 0 and 14, we examine the validity of the MaxEP. Our analysis of flow past a half-ellipse shows that overall the MaxEP is a good predictor of the equilibrium states but, in the special case of the half-ellipse with aspect ratio much greater than unity, the MaxEP is replaced by the Min-MaxEP, at higher Reynolds numbers when inertial effects come into play. Experiments in sedimentation tanks and with hinged bodies in a flow tank confirm these calculations.

LONG-TERM STABLE EQUILIBRIA FOR SYNCHRONOUS BINARY ASTEROIDS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jacobson, Seth A.; Scheeres, Daniel J.

Synchronous binary asteroids may exist in a long-term stable equilibrium, where the opposing torques from mutual body tides and the binary YORP (BYORP) effect cancel. Interior of this equilibrium, mutual body tides are stronger than the BYORP effect and the mutual orbit semimajor axis expands to the equilibrium; outside of the equilibrium, the BYORP effect dominates the evolution and the system semimajor axis will contract to the equilibrium. If the observed population of small (0.1-10 km diameter) synchronous binaries are in static configurations that are no longer evolving, then this would be confirmed by a null result in the observationalmore » tests for the BYORP effect. The confirmed existence of this equilibrium combined with a shape model of the secondary of the system enables the direct study of asteroid geophysics through the tidal theory. The observed synchronous asteroid population cannot exist in this equilibrium if described by the canonical 'monolithic' geophysical model. The 'rubble pile' geophysical model proposed by Goldreich and Sari is sufficient, however it predicts a tidal Love number directly proportional to the radius of the asteroid, while the best fit to the data predicts a tidal Love number inversely proportional to the radius. This deviation from the canonical and Goldreich and Sari models motivates future study of asteroid geophysics. Ongoing BYORP detection campaigns will determine whether these systems are in an equilibrium, and future determination of secondary shapes will allow direct determination of asteroid geophysical parameters.« less

Biomechanical stability analysis of the lambda-model controlling one joint.

PubMed

Lan, L; Zhu, K Y

2007-06-01

Computer modeling and control of the human motor system might be helpful for understanding the mechanism of human motor system and for the diagnosis and treatment of neuromuscular disorders. In this paper, a brief view of the equilibrium point hypothesis for human motor system modeling is given, and the lambda-model derived from this hypothesis is studied. The stability of the lambda-model based on equilibrium and Jacobian matrix is investigated. The results obtained in this paper suggest that the lambda-model is stable and has a unique equilibrium point under certain conditions.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

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

PubMed

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.

Combined passive magnetic bearing element and vibration damper

DOEpatents

Post, Richard F.

2001-01-01

A magnetic bearing system contains magnetic subsystems which act together to support a rotating element in a state of dynamic equilibrium and dampen transversely directed vibrations. Mechanical stabilizers are provided to hold the suspended system in equilibrium until its speed has exceeded a low critical speed where dynamic effects take over, permitting the achievement of a stable equilibrium for the rotating object. A state of stable equilibrium is achieved above a critical speed by use of a collection of passive elements using permanent magnets to provide their magnetomotive excitation. In a improvement over U.S. Pat. No. 5,495,221, a magnetic bearing element is combined with a vibration damping element to provide a single upper stationary dual-function element. The magnetic forces exerted by such an element, enhances levitation of the rotating object in equilibrium against external forces, such as the force of gravity or forces arising from accelerations, and suppresses the effects of unbalance or inhibits the onset of whirl-type rotor-dynamic instabilities. Concurrently, this equilibrium is made stable against displacement-dependent drag forces of the rotating object from its equilibrium position.

Under What Conditions Can Equilibrium Gas-Particle Partitioning Be Expected to Hold in the Atmosphere?

PubMed

Mai, Huajun; Shiraiwa, Manabu; Flagan, Richard C; Seinfeld, John H

2015-10-06

The prevailing treatment of secondary organic aerosol formation in atmospheric models is based on the assumption of instantaneous gas-particle equilibrium for the condensing species, yet compelling experimental evidence indicates that organic aerosols can exhibit the properties of highly viscous, semisolid particles, for which gas-particle equilibrium may be achieved slowly. The approach to gas-particle equilibrium partitioning is controlled by gas-phase diffusion, interfacial transport, and particle-phase diffusion. Here we evaluate the controlling processes and the time scale to achieve gas-particle equilibrium as a function of the volatility of the condensing species, its surface accommodation coefficient, and its particle-phase diffusivity. For particles in the size range of typical atmospheric organic aerosols (∼50-500 nm), the time scale to establish gas-particle equilibrium is generally governed either by interfacial accommodation or particle-phase diffusion. The rate of approach to equilibrium varies, depending on whether the bulk vapor concentration is constant, typical of an open system, or decreasing as a result of condensation into the particles, typical of a closed system.

Non-equilibrium freezing behaviour of aqueous systems.

PubMed

MacKenzie, A P

1977-03-29

The tendencies to non-equilibrium freezing behaviour commonly noted in representative aqueous systems derive from bulk and surface properties according to the circumstances. Supercooling and supersaturation are limited by heterogeneous nucleation in the presence of solid impurities. Homogeneous nucleation has been observed in aqueous systems freed from interfering solids. Once initiated, crystal growth is ofter slowed and, very frequently, terminated with increasing viscosity. Nor does ice first formed always succeed in assuming its most stable crystalline form. Many of the more significant measurements on a given systeatter permitting the simultaneous representation of thermodynamic and non-equilibrium properties. The diagram incorporated equilibrium melting points, heterogeneous nucleation temperatures, homogeneous nucleation temperatures, glass transition and devitrification temperatures, recrystallization temperatures, and, where appropriate, solute solubilities and eutectic temperatures. Taken together, the findings on modle systems aid the identification of the kinetic and thermodynamic factors responsible for the freezing-thawing survival of living cells.

Interfaces at equilibrium: A guide to fundamentals.

PubMed

Marmur, Abraham

2017-06-01

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

Efficient steady-state solver for hierarchical quantum master equations

NASA Astrophysics Data System (ADS)

Zhang, Hou-Dao; Qiao, Qin; Xu, Rui-Xue; Zheng, Xiao; Yan, YiJing

2017-07-01

Steady states play pivotal roles in many equilibrium and non-equilibrium open system studies. Their accurate evaluations call for exact theories with rigorous treatment of system-bath interactions. Therein, the hierarchical equations-of-motion (HEOM) formalism is a nonperturbative and non-Markovian quantum dissipation theory, which can faithfully describe the dissipative dynamics and nonlinear response of open systems. Nevertheless, solving the steady states of open quantum systems via HEOM is often a challenging task, due to the vast number of dynamical quantities involved. In this work, we propose a self-consistent iteration approach that quickly solves the HEOM steady states. We demonstrate its high efficiency with accurate and fast evaluations of low-temperature thermal equilibrium of a model Fenna-Matthews-Olson pigment-protein complex. Numerically exact evaluation of thermal equilibrium Rényi entropies and stationary emission line shapes is presented with detailed discussion.

Multi-period equilibrium/near-equilibrium in electricity markets based on locational marginal prices

NASA Astrophysics Data System (ADS)

Garcia Bertrand, Raquel

In this dissertation we propose an equilibrium procedure that coordinates the point of view of every market agent resulting in an equilibrium that simultaneously maximizes the independent objective of every market agent and satisfies network constraints. Therefore, the activities of the generating companies, consumers and an independent system operator are modeled: (1) The generating companies seek to maximize profits by specifying hourly step functions of productions and minimum selling prices, and bounds on productions. (2) The goals of the consumers are to maximize their economic utilities by specifying hourly step functions of demands and maximum buying prices, and bounds on demands. (3) The independent system operator then clears the market taking into account consistency conditions as well as capacity and line losses so as to achieve maximum social welfare. Then, we approach this equilibrium problem using complementarity theory in order to have the capability of imposing constraints on dual variables, i.e., on prices, such as minimum profit conditions for the generating units or maximum cost conditions for the consumers. In this way, given the form of the individual optimization problems, the Karush-Kuhn-Tucker conditions for the generating companies, the consumers and the independent system operator are both necessary and sufficient. The simultaneous solution to all these conditions constitutes a mixed linear complementarity problem. We include minimum profit constraints imposed by the units in the market equilibrium model. These constraints are added as additional constraints to the equivalent quadratic programming problem of the mixed linear complementarity problem previously described. For the sake of clarity, the proposed equilibrium or near-equilibrium is first developed for the particular case considering only one time period. Afterwards, we consider an equilibrium or near-equilibrium applied to a multi-period framework. This model embodies binary decisions, i.e., on/off status for the units, and therefore optimality conditions cannot be directly applied. To avoid limitations provoked by binary variables, while retaining the advantages of using optimality conditions, we define the multi-period market equilibrium using Benders decomposition, which allows computing binary variables through the master problem and continuous variables through the subproblem. Finally, we illustrate these market equilibrium concepts through several case studies.

Control of Chemical Equilibrium by Solvent: A Basis for Teaching Physical Chemistry of Solutions

ERIC Educational Resources Information Center

Prezhdo, Oleg V.; Craig, Colleen F.; Fialkov, Yuriy; Prezhdo, Victor V.

2007-01-01

The study demonstrates that the solvent present in a system can highly alter and control the chemical equilibrium of a system. The results show that the dipole moment and polarizibility of a system can be highly altered by using different mixed solvents.

Metal biosorption equilibria in a ternary system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chong, K.H.; Volesky, B.

Equilibrium metal uptake performance of a biosorbent prepared from Ascophyllum nodosum seaweed biomass was studied using aqueous solutions containing copper, cadmium, and zinc ions in binary and ternary mixtures. Triangular equilibrium diagrams can graphically represent all the ternary equilibrium sorption data. Application of the multicomponent Langmuir model to describe the three-metal system revealed its nonideal characteristics, whereby the value of apparent dissociation constants for the respective metals differed for each system. This restricted the prediction of the ternary equilibria from the binary systems. However, some predictions of the ternary system behavior from the model were consistent with experimental data andmore » with conclusions postulated from the three possible binary subsystems.« less

Failure of local thermal equilibrium in quantum friction

DOE PAGES

Intravaia, Francesco; Behunin, Ryan; Henkel, Carsten; ...

2016-09-01

Recent progress in manipulating atomic and condensed matter systems has instigated a surge of interest in nonequilibrium physics, including many-body dynamics of trapped ultracold atoms and ions, near-field radiative heat transfer, and quantum friction. Under most circumstances the complexity of such nonequilibrium systems requires a number of approximations to make theoretical descriptions tractable. In particular, it is often assumed that spatially separated components of a system thermalize with their immediate surroundings, although the global state of the system is out of equilibrium. This powerful assumption reduces the complexity of nonequilibrium systems to the local application of well-founded equilibrium concepts. Whilemore » this technique appears to be consistent for the description of some phenomena, we show that it fails for quantum friction by underestimating by approximately 80% the magnitude of the drag force. Here, our results show that the correlations among the components of driven, but steady-state, quantum systems invalidate the assumption of local thermal equilibrium, calling for a critical reexamination of this approach for describing the physics of nonequilibrium systems.« less

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

PubMed

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

2007-09-20

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

Particle Sorting and Motility Out of Equilibrium

NASA Astrophysics Data System (ADS)

Sandford, Cato

The theory of equilibrium statistical physics, formulated over a century ago, provides an excellent description of physical systems which have reached a static, relaxed state. Such systems can be loosely thought of as maximally disordered, in keeping with the Second Law of Thermodynamics which states that a thermal system in equilibrium has reached a state of highest entropy. However, many entities in the world around us maintain themselves in an remarkably ordered and dynamic state, and must pay for this by producing entropy in their surroundings. Organisms, for example, convert chemical energy (food) into heat, which is then dumped into the environment, raising its entropy. Systems which produce entropy through any mechanism must be described by theories of non-equilibrium statistical physics, for which there currently exists no unified framework or ontology. Here we examine two specific cases of non-equilibrium phenomena from a theoretical perspective. First, we explore the behaviour of microscopic particles which continually dissipate energy to propel themselves through their environment. Second, we consider how devices which distinguish between different types of particles can exploit non-equilibrium processes to enhance their performance. For the case of self-propelled particles, we consider a theoretical model where the particle's propulsion force has "memory"--it is a random process whose instantaneous value depends on its past evolution. This introduces a persistence in the particle's motion, and requires the dissipation of energy into its surroundings. These particles are found to exhibit a variety of behaviours forbidden in equilibrium systems: for instance they may cluster around barriers, exert unbalanced forces, and sustain steady flows through space. We develop the understanding of these particles' dynamics through a combination of explicit calculations, approximations and numerical simulation which characterise and quantify their non-equilibrium behaviour. The second situation investigated concerns the physics of particle-sorting, which is fundamental to biological systems. We introduce a number of model devices designed to distinguish between and segregate two species of particles, and analyse how the quality and speed of their operation may be influenced by providing them with an energy source which pushes them out of equilibrium. We identify different physical regimes, where our devices may consume energy to deliver better results or deliver them faster or both; and we furthermore connect the broader theory of particle sorting to the fundamental theoretical framework of statistical physics.

Minimization of a free-energy-like potential for non-equilibrium flow systems at steady state

PubMed Central

Niven, Robert K.

2010-01-01

This study examines a new formulation of non-equilibrium thermodynamics, which gives a conditional derivation of the ‘maximum entropy production’ (MEP) principle for flow and/or chemical reaction systems at steady state. The analysis uses a dimensionless potential function ϕst for non-equilibrium systems, analogous to the free energy concept of equilibrium thermodynamics. Spontaneous reductions in ϕst arise from increases in the ‘flux entropy’ of the system—a measure of the variability of the fluxes—or in the local entropy production; conditionally, depending on the behaviour of the flux entropy, the formulation reduces to the MEP principle. The inferred steady state is also shown to exhibit high variability in its instantaneous fluxes and rates, consistent with the observed behaviour of turbulent fluid flow, heat convection and biological systems; one consequence is the coexistence of energy producers and consumers in ecological systems. The different paths for attaining steady state are also classified. PMID:20368250

Emergence of life from multicomponent mixtures of chemicals: the case for experiments with cycling physicochemical gradients.

PubMed

Spitzer, Jan

2013-04-01

The emergence of life from planetary multicomponent mixtures of chemicals is arguably the most complicated and least understood natural phenomenon. The fact that living cells are non-equilibrium systems suggests that life can emerge only from non-equilibrium chemical systems. From an astrobiological standpoint, non-equilibrium chemical systems arise naturally when solar irradiation strikes rotating surfaces of habitable planets: the resulting cycling physicochemical gradients persistently drive planetary chemistries toward "embryonic" living systems and an eventual emergence of life. To better understand the factors that lead to the emergence of life, I argue for cycling non-equilibrium experiments with multicomponent chemical systems designed to represent the evolving chemistry of Hadean Earth ("prebiotic soups"). Specifically, I suggest experimentation with chemical engineering simulators of Hadean Earth to observe and analyze (i) the appearances and phase separations of surface active and polymeric materials as precursors of the first "cell envelopes" (membranes) and (ii) the accumulations, commingling, and co-reactivity of chemicals from atmospheric, oceanic, and terrestrial locations.

Studies on the formulation of thermodynamics and stochastic theory for systems far from equilibrium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ross, J.

We have been working for some time on the formulation of thermodynamics and the theory of fluctuations in systems far from equilibrium and progress in several aspects of that development are reported here.

Equilibrium limit of thermal conduction and boundary scattering in nanostructures.

PubMed

Haskins, Justin B; Kınacı, Alper; Sevik, Cem; Çağın, Tahir

2014-06-28

Determining the lattice thermal conductivity (κ) of nanostructures is especially challenging in that, aside from the phonon-phonon scattering present in large systems, the scattering of phonons from the system boundary greatly influences heat transport, particularly when system length (L) is less than the average phonon mean free path (MFP). One possible route to modeling κ in these systems is through molecular dynamics (MD) simulations, inherently including both phonon-phonon and phonon-boundary scattering effects in the classical limit. Here, we compare current MD methods for computing κ in nanostructures with both L ⩽ MFP and L ≫ MFP, referred to as mean free path constrained (cMFP) and unconstrained (uMFP), respectively. Using a (10,0) CNT (carbon nanotube) as a benchmark case, we find that while the uMFP limit of κ is well-defined through the use of equilibrium MD and the time-correlation formalism, the standard equilibrium procedure for κ is not appropriate for the treatment of the cMFP limit because of the large influence of boundary scattering. To address this issue, we define an appropriate equilibrium procedure for cMFP systems that, through comparison to high-fidelity non-equilibrium methods, is shown to be the low thermal gradient limit to non-equilibrium results. Further, as a means of predicting κ in systems having L ≫ MFP from cMFP results, we employ an extrapolation procedure based on the phenomenological, boundary scattering inclusive expression of Callaway [Phys. Rev. 113, 1046 (1959)]. Using κ from systems with L ⩽ 3 μm in the extrapolation, we find that the equilibrium uMFP κ of a (10,0) CNT can be predicted within 5%. The equilibrium procedure is then applied to a variety of carbon-based nanostructures, such as graphene flakes (GF), graphene nanoribbons (GNRs), CNTs, and icosahedral fullerenes, to determine the influence of size and environment (suspended versus supported) on κ. Concerning the GF and GNR systems, we find that the supported samples yield consistently lower values of κ and that the phonon-boundary scattering remains dominant at large lengths, with L = 0.4 μm structures exhibiting a third of the periodic result. We finally characterize the effect of shape in CNTs and fullerenes on κ, showing the angular components of conductivity in CNTs and icosahedral fullerenes are similar for a given circumference.

Artificial equilibrium points for a generalized sail in the elliptic restricted three-body problem

NASA Astrophysics Data System (ADS)

Aliasi, Generoso; Mengali, Giovanni; Quarta, Alessandro A.

2012-10-01

Different types of propulsion systems with continuous and purely radial thrust, whose modulus depends on the distance from a massive body, may be conveniently described within a single mathematical model by means of the concept of generalized sail. This paper discusses the existence and stability of artificial equilibrium points maintained by a generalized sail within an elliptic restricted three-body problem. Similar to the classical case in the absence of thrust, a generalized sail guarantees the existence of equilibrium points belonging only to the orbital plane of the two primaries. The geometrical loci of existing artificial equilibrium points are shown to coincide with those obtained for the circular three body problem when a non-uniformly rotating and pulsating coordinate system is chosen to describe the spacecraft motion. However, the generalized sail has to provide a periodically variable acceleration to maintain a given artificial equilibrium point. A linear stability analysis of the artificial equilibrium points is provided by means of the Floquet theory.

Adaptive Equilibrium Regulation: A Balancing Act in Two Timescales

PubMed Central

Boker, Steven M.

2015-01-01

An equilibrium involves a balancing of forces. Just as one maintains upright posture in standing or walking, many self-regulatory and interpersonal behaviors can be framed as a balancing act between an ever changing environment and within-person processes. The emerging balance between person and environment, the equilibria, are dynamic and adaptive in response to development and learning. A distinction is made between equilibrium achieved solely due to a short timescale balancing of forces and a longer timescale preferred equilibrium which we define as a state towards which the system slowly adapts. Together, these are developed into a framework that this article calls Adaptive Equilibrium Regulation (ÆR), which separates a regulatory process into two timescales: a faster regulation that automatically balances forces and a slower timescale adaptation process that reconfigures the fast regulation so as to move the system towards its preferred equilibrium when an environmental force persists over the longer timescale. This way of thinking leads to novel models for the interplay between multiple timescales of behavior, learning, and development. PMID:27066197

Thermodynamic evolution far from equilibrium

NASA Astrophysics Data System (ADS)

Khantuleva, Tatiana A.

2018-05-01

The presented model of thermodynamic evolution of an open system far from equilibrium is based on the modern results of nonequilibrium statistical mechanics, the nonlocal theory of nonequilibrium transport developed by the author and the Speed Gradient principle introduced in the theory of adaptive control. Transition to a description of the system internal structure evolution at the mesoscopic level allows a new insight at the stability problem of non-equilibrium processes. The new model is used in a number of specific tasks.

Linking point scale process non-linearity, catchment organization and linear system dynamics in a thermodynamic state space

NASA Astrophysics Data System (ADS)

Zehe, Erwin; Loritz, Ralf; Ehret, Uwe; Westhoff, Martijn; Kleidon, Axel; Savenije, Hubert

2017-04-01

It is flabbergasting to note that catchment systems often behave almost linearly, despite of the strong non-linearity of point scale soil water characteristics. In the present study we provide evidence that a thermodynamic treatment of environmental system dynamics is the key to understand how particularly a stronger spatial organization of catchments leads to a more linear rainfall runoff behavior. Our starting point is that water fluxes in a catchment are associated with fluxes of kinetic and potential energy while changes in subsurface water stocks go along with changes in potential energy and chemical energy of subsurface water. Steady state/local equilibrium of the entire system can be defined as a state of minimum free energy, reflecting an equilibrium subsurface water storage, which is determined catchment topography, soil water characteristics and water levels in the stream. Dynamics of the entire system, i.e. deviations from equilibrium storage, are 'pseudo' oscillations in a thermodynamic state space. Either to an excess potential energy in case of wetting while subsequent relaxation back to equilibrium requires drainage/water export. Or to an excess in capillary binding energy in case of driving, while relaxation back to equilibrium requires recharge of the subsurface water stock. While system dynamics is highly non-linear on the 'too dry branch' it is essentially linear on the 'too wet branch' in case of potential energy excess. A steepened topography, which reflects a stronger spatial organization, reduces the equilibrium storage of the catchment system to smaller values, thereby it increases the range of states where the systems behaves linearly due to an excess in potential energy. Contrarily to this a shift to finer textured soils increases the equilibrium storage, which implies that the range of states where the systems behaves linearly is reduced. In this context it is important to note that an increased internal organization of the system due to an elevated density of the preferential flow paths, imply a less non-linear system behavior. This is because they avoid persistence of very dry states system states by facilitating recharge of the soil moisture stock. Based on the proposed approach we compare dynamics of four distinctly different catchments in their respective state space and demonstrate the feasibility of the approach to explain differences and similarities in their rainfall runoff regimes.

The Lewis Chemical Equilibrium Program with parametric study capability

NASA Technical Reports Server (NTRS)

Sevigny, R.

1981-01-01

The program was developed to determine chemical equilibrium in complex systems. Using a free energy minimization technique, the program permits calculations such as: chemical equilibrium for assigned thermodynamic states; theoretical rocket performance for both equilibrium and frozen compositions during expansion; incident and reflected shock properties; and Chapman-Jouget detonation properties. It is shown that the same program can handle solid coal in an entrained flow coal gasification problem.

Numerical Experiments Based on the Catastrophe Model of Solar Eruptions

NASA Astrophysics Data System (ADS)

Xie, X. Y.; Ziegler, U.; Mei, Z. X.; Wu, N.; Lin, J.

2017-11-01

On the basis of the catastrophe model developed by Isenberg et al., we use the NIRVANA code to perform the magnetohydrodynamics (MHD) numerical experiments to look into various behaviors of the coronal magnetic configuration that includes a current-carrying flux rope used to model the prominence levitating in the corona. These behaviors include the evolution in equilibrium heights of the flux rope versus the change in the background magnetic field, the corresponding internal equilibrium of the flux rope, dynamic properties of the flux rope after the system loses equilibrium, as well as the impact of the referential radius on the equilibrium heights of the flux rope. In our calculations, an empirical model of the coronal density distribution given by Sittler & Guhathakurta is used, and the physical diffusion is included. Our experiments show that the deviation of simulations in the equilibrium heights from the theoretical results exists, but is not apparent, and the evolutionary features of the two results are similar. If the flux rope is initially locate at the stable branch of the theoretical equilibrium curve, the flux rope will quickly reach the equilibrium position in the simulation after several rounds of oscillations as a result of the self-adjustment of the system; and the flux rope lose the equilibrium if the initial location of the flux rope is set at the critical point on the theoretical equilibrium curve. Correspondingly, the internal equilibrium of the flux rope can be reached as well, and the deviation from the theoretical results is somewhat apparent since the approximation of the small radius of the flux rope is lifted in our experiments, but such deviation does not affect the global equilibrium in the system. The impact of the referential radius on the equilibrium heights of the flux rope is consistent with the prediction of the theory. Our calculations indicate that the motion of the flux rope after the loss of equilibrium is consistent with which is predicted by the Lin-Forbes model and observations. Formation of the fast mode shock ahead of the flux rope is observed in our experiments. Outward motions of the flux rope are smooth, and magnetic energy is continuously converted into the other types of energy because both the diffusions are considered in calculations, and magnetic reconnection is allowed to occur successively in the current sheet behind the flux rope.

Non-equilibrium supramolecular polymerization.

PubMed

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.

Non-equilibrium supramolecular polymerization

PubMed Central

Sorrenti, Alessandro; Leira-Iglesias, Jorge; Markvoort, Albert J.

2017-01-01

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. PMID:28349143

Non-equilibrium phase transition in mesoscopic biochemical systems: from stochastic to nonlinear dynamics and beyond

PubMed Central

Ge, Hao; Qian, Hong

2011-01-01

A theory for an non-equilibrium phase transition in a driven biochemical network is presented. The theory is based on the chemical master equation (CME) formulation of mesoscopic biochemical reactions and the mathematical method of large deviations. The large deviations theory provides an analytical tool connecting the macroscopic multi-stability of an open chemical system with the multi-scale dynamics of its mesoscopic counterpart. It shows a corresponding non-equilibrium phase transition among multiple stochastic attractors. As an example, in the canonical phosphorylation–dephosphorylation system with feedback that exhibits bistability, we show that the non-equilibrium steady-state (NESS) phase transition has all the characteristics of classic equilibrium phase transition: Maxwell construction, a discontinuous first-derivative of the ‘free energy function’, Lee–Yang's zero for a generating function and a critical point that matches the cusp in nonlinear bifurcation theory. To the biochemical system, the mathematical analysis suggests three distinct timescales and needed levels of description. They are (i) molecular signalling, (ii) biochemical network nonlinear dynamics, and (iii) cellular evolution. For finite mesoscopic systems such as a cell, motions associated with (i) and (iii) are stochastic while that with (ii) is deterministic. Both (ii) and (iii) are emergent properties of a dynamic biochemical network. PMID:20466813

Mechanical measurement of hydrogen bonded host-guest systems under non-equilibrium, near-physiological conditions.

PubMed

Naranjo, Teresa; Cerrón, Fernando; Nieto-Ortega, Belén; Latorre, Alfonso; Somoza, Álvaro; Ibarra, Borja; Pérez, Emilio M

2017-09-01

Decades after the birth of supramolecular chemistry, there are many techniques to measure noncovalent interactions, such as hydrogen bonding, under equilibrium conditions. As ensembles of molecules rapidly lose coherence, we cannot extrapolate bulk data to single-molecule events under non-equilibrium conditions, more relevant to the dynamics of biological systems. We present a new method that exploits the high force resolution of optical tweezers to measure at the single molecule level the mechanical strength of a hydrogen bonded host-guest pair out of equilibrium and under near-physiological conditions. We utilize a DNA reporter to unambiguously isolate single binding events. The Hamilton receptor-cyanuric acid host-guest system is used as a test bed. The force required to dissociate the host-guest system is ∼17 pN and increases with the pulling rate as expected for a system under non-equilibrium conditions. Blocking one of the hydrogen bonding sites results in a significant decrease of the force-to-break by 1-2 pN, pointing out the ability of the method to resolve subtle changes in the mechanical strength of the binding due to the individual H-bonding components. We believe the method will prove to be a versatile tool to address important questions in supramolecular chemistry.

Mechanical approach to chemical transport

PubMed Central

Kocherginsky, Nikolai; Gruebele, Martin

2016-01-01

Nonequilibrium thermodynamics describes the rates of transport phenomena with the aid of various thermodynamic forces, but often the phenomenological transport coefficients are not known, and the description is not easily connected with equilibrium relations. We present a simple and intuitive model to address these issues. Our model is based on Lagrangian dynamics for chemical systems with dissipation, so one may think of the model as physicochemical mechanics. Using one main equation, the model allows a systematic derivation of all transport and equilibrium equations, subject to the limitation that heat generated or absorbed in the system must be small for the model to be valid. A table with all major examples of transport and equilibrium processes described using physicochemical mechanics is given. In equilibrium, physicochemical mechanics reduces to standard thermodynamics and the Gibbs–Duhem relation, and we show that the First and Second Laws of thermodynamics are satisfied for our system plus bath model. Out of equilibrium, our model provides relationships between transport coefficients and describes system evolution in the presence of several simultaneous external fields. The model also leads to an extension of the Onsager–Casimir reciprocal relations for properties simultaneously transported by many components. PMID:27647899

Long-range interacting systems in the unconstrained ensemble.

PubMed

Latella, Ivan; Pérez-Madrid, Agustín; Campa, Alessandro; Casetti, Lapo; Ruffo, Stefano

2017-01-01

Completely open systems can exchange heat, work, and matter with the environment. While energy, volume, and number of particles fluctuate under completely open conditions, the equilibrium states of the system, if they exist, can be specified using the temperature, pressure, and chemical potential as control parameters. The unconstrained ensemble is the statistical ensemble describing completely open systems and the replica energy is the appropriate free energy for these control parameters from which the thermodynamics must be derived. It turns out that macroscopic systems with short-range interactions cannot attain equilibrium configurations in the unconstrained ensemble, since temperature, pressure, and chemical potential cannot be taken as a set of independent variables in this case. In contrast, we show that systems with long-range interactions can reach states of thermodynamic equilibrium in the unconstrained ensemble. To illustrate this fact, we consider a modification of the Thirring model and compare the unconstrained ensemble with the canonical and grand-canonical ones: The more the ensemble is constrained by fixing the volume or number of particles, the larger the space of parameters defining the equilibrium configurations.

Steady bipartite coherence induced by non-equilibrium environment

NASA Astrophysics Data System (ADS)

Huangfu, Yong; Jing, Jun

2018-01-01

We study the steady state of two coupled two-level atoms interacting with a non-equilibrium environment that consists of two heat baths at different temperatures. Specifically, we analyze four cases with respect to the configuration about the interactions between atoms and heat baths. Using secular approximation, the conventional master equation usually neglects steady-state coherence, even when the system is coupled with a non-equilibrium environment. When employing the master equation with no secular approximation, we find that the system coherence in our model, denoted by the off-diagonal terms in the reduced density matrix spanned by the eigenvectors of the system Hamiltonian, would survive after a long-time decoherence evolution. The absolute value of residual coherence in the system relies on different configurations of interaction channels between the system and the heat baths. We find that a large steady quantum coherence term can be achieved when the two atoms are resonant. The absolute value of quantum coherence decreases in the presence of additional atom-bath interaction channels. Our work sheds new light on the mechanism of steady-state coherence in microscopic quantum systems in non-equilibrium environments.

Immunity by equilibrium.

PubMed

Eberl, Gérard

2016-08-01

The classical model of immunity posits that the immune system reacts to pathogens and injury and restores homeostasis. Indeed, a century of research has uncovered the means and mechanisms by which the immune system recognizes danger and regulates its own activity. However, this classical model does not fully explain complex phenomena, such as tolerance, allergy, the increased prevalence of inflammatory pathologies in industrialized nations and immunity to multiple infections. In this Essay, I propose a model of immunity that is based on equilibrium, in which the healthy immune system is always active and in a state of dynamic equilibrium between antagonistic types of response. This equilibrium is regulated both by the internal milieu and by the microbial environment. As a result, alteration of the internal milieu or microbial environment leads to immune disequilibrium, which determines tolerance, protective immunity and inflammatory pathology.

Relativistic Fluid Dynamics Far From Local Equilibrium

NASA Astrophysics Data System (ADS)

Romatschke, Paul

2018-01-01

Fluid dynamics is traditionally thought to apply only to systems near local equilibrium. In this case, the effective theory of fluid dynamics can be constructed as a gradient series. Recent applications of resurgence suggest that this gradient series diverges, but can be Borel resummed, giving rise to a hydrodynamic attractor solution which is well defined even for large gradients. Arbitrary initial data quickly approaches this attractor via nonhydrodynamic mode decay. This suggests the existence of a new theory of far-from-equilibrium fluid dynamics. In this Letter, the framework of fluid dynamics far from local equilibrium for a conformal system is introduced, and the hydrodynamic attractor solutions for resummed Baier-Romatschke-Son-Starinets-Stephanov theory, kinetic theory in the relaxation time approximation, and strongly coupled N =4 super Yang-Mills theory are identified for a system undergoing Bjorken flow.

Static Analysis of Large-Scale Multibody System Using Joint Coordinates and Spatial Algebra Operator

PubMed Central

Omar, Mohamed A.

2014-01-01

Initial transient oscillations inhibited in the dynamic simulations responses of multibody systems can lead to inaccurate results, unrealistic load prediction, or simulation failure. These transients could result from incompatible initial conditions, initial constraints violation, and inadequate kinematic assembly. Performing static equilibrium analysis before the dynamic simulation can eliminate these transients and lead to stable simulation. Most exiting multibody formulations determine the static equilibrium position by minimizing the system potential energy. This paper presents a new general purpose approach for solving the static equilibrium in large-scale articulated multibody. The proposed approach introduces an energy drainage mechanism based on Baumgarte constraint stabilization approach to determine the static equilibrium position. The spatial algebra operator is used to express the kinematic and dynamic equations of the closed-loop multibody system. The proposed multibody system formulation utilizes the joint coordinates and modal elastic coordinates as the system generalized coordinates. The recursive nonlinear equations of motion are formulated using the Cartesian coordinates and the joint coordinates to form an augmented set of differential algebraic equations. Then system connectivity matrix is derived from the system topological relations and used to project the Cartesian quantities into the joint subspace leading to minimum set of differential equations. PMID:25045732

Static analysis of large-scale multibody system using joint coordinates and spatial algebra operator.

PubMed

Omar, Mohamed A

2014-01-01

Initial transient oscillations inhibited in the dynamic simulations responses of multibody systems can lead to inaccurate results, unrealistic load prediction, or simulation failure. These transients could result from incompatible initial conditions, initial constraints violation, and inadequate kinematic assembly. Performing static equilibrium analysis before the dynamic simulation can eliminate these transients and lead to stable simulation. Most exiting multibody formulations determine the static equilibrium position by minimizing the system potential energy. This paper presents a new general purpose approach for solving the static equilibrium in large-scale articulated multibody. The proposed approach introduces an energy drainage mechanism based on Baumgarte constraint stabilization approach to determine the static equilibrium position. The spatial algebra operator is used to express the kinematic and dynamic equations of the closed-loop multibody system. The proposed multibody system formulation utilizes the joint coordinates and modal elastic coordinates as the system generalized coordinates. The recursive nonlinear equations of motion are formulated using the Cartesian coordinates and the joint coordinates to form an augmented set of differential algebraic equations. Then system connectivity matrix is derived from the system topological relations and used to project the Cartesian quantities into the joint subspace leading to minimum set of differential equations.

Asymptotic stability estimates near an equilibrium point

NASA Astrophysics Data System (ADS)

Dumas, H. Scott; Meyer, Kenneth R.; Palacián, Jesús F.; Yanguas, Patricia

2017-07-01

We use the error bounds for adiabatic invariants found in the work of Chartier, Murua and Sanz-Serna [3] to bound the solutions of a Hamiltonian system near an equilibrium over exponentially long times. Our estimates depend only on the linearized system and not on the higher order terms as in KAM theory, nor do we require any steepness or convexity conditions as in Nekhoroshev theory. We require that the equilibrium point where our estimate applies satisfy a type of formal stability called Lie stability.

Computing Properties Of Chemical Mixtures At Equilibrium

NASA Technical Reports Server (NTRS)

Mcbride, B. J.; Gordon, S.

1995-01-01

Scientists and engineers need data on chemical equilibrium compositions to calculate theoretical thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93 is general program that calculates chemical equilibrium compositions and properties of mixtures for any chemical system for which thermodynamic data are available. Includes thermodynamic data for more than 1,300 gaseous and condensed species and thermal-transport data for 151 gases. Written in FORTRAN 77.

Comparison of two gas chromatograph models and analysis of binary data

NASA Technical Reports Server (NTRS)

Keba, P. S.; Woodrow, P. T.

1972-01-01

The overall objective of the gas chromatograph system studies is to generate fundamental design criteria and techniques to be used in the optimum design of the system. The particular tasks currently being undertaken are the comparison of two mathematical models of the chromatograph and the analysis of binary system data. The predictions of two mathematical models, an equilibrium absorption model and a non-equilibrium absorption model exhibit the same weaknesses in their inability to predict chromatogram spreading for certain systems. The analysis of binary data using the equilibrium absorption model confirms that, for the systems considered, superposition of predicted single component behaviors is a first order representation of actual binary data. Composition effects produce non-idealities which limit the rigorous validity of superposition.

Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations

NASA Astrophysics Data System (ADS)

Leal, Allan M. M.; Kulik, Dmitrii A.; Kosakowski, Georg

2016-02-01

We present a numerical method for multiphase chemical equilibrium calculations based on a Gibbs energy minimization approach. The method can accurately and efficiently determine the stable phase assemblage at equilibrium independently of the type of phases and species that constitute the chemical system. We have successfully applied our chemical equilibrium algorithm in reactive transport simulations to demonstrate its effective use in computationally intensive applications. We used FEniCS to solve the governing partial differential equations of mass transport in porous media using finite element methods in unstructured meshes. Our equilibrium calculations were benchmarked with GEMS3K, the numerical kernel of the geochemical package GEMS. This allowed us to compare our results with a well-established Gibbs energy minimization algorithm, as well as their performance on every mesh node, at every time step of the transport simulation. The benchmark shows that our novel chemical equilibrium algorithm is accurate, robust, and efficient for reactive transport applications, and it is an improvement over the Gibbs energy minimization algorithm used in GEMS3K. The proposed chemical equilibrium method has been implemented in Reaktoro, a unified framework for modeling chemically reactive systems, which is now used as an alternative numerical kernel of GEMS.

Towards Non-Equilibrium Dynamics with Trapped Ions

NASA Astrophysics Data System (ADS)

Silbert, Ariel; Jubin, Sierra; Doret, Charlie

2016-05-01

Atomic systems are superbly suited to the study of non-equilibrium dynamics. These systems' exquisite isolation from environmental perturbations leads to long relaxation times that enable exploration of far-from-equilibrium phenomena. One example of particular relevance to experiments in trapped ion quantum information processing, metrology, and precision spectroscopy is the approach to thermal equilibrium of sympathetically cooled linear ion chains. Suitable manipulation of experimental parameters permits exploration of the quantum-to-classical crossover between ballistic transport and diffusive, Fourier's Law conduction, a topic of interest not only to the trapped ion community but also for the development of microelectronic devices and other nanoscale structures. We present progress towards trapping chains of multiple co-trapped calcium isotopes geared towards measuring thermal equilibration and discuss plans for future experiments in non-equilibrium statistical mechanics. This work is supported by Cottrell College Science Award from the Research Corporation for Science Advancement and by Williams College.

Phase equilibrium measurements on twelve binary mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giles, N.F.; Wilson, H.L.; Wilding, W.V.

1996-11-01

Phase equilibrium measurements have been performed on twelve binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following binary systems at two temperatures each: ethanethiol + propylene; nitrobenzene + methanol; pyridine + ethyl acetate; octane + tert-amyl methyl ether; diisopropyl ether + butane; 1,3-dichloro-2-propanol + epichlorohydrin; 2,3-dichloro-1-propanol + epichlorohydrin; 2,3-epoxy-1-propanol + epichlorohydrin; 3-chloro-1,2-propanediol + epichlorohydrin; methanol + hydrogen cyanide. For these systems, equilibrium vapor and liquid phase compositions were derived from the PTx data using the Soave equation of state to represent the vapor phase and the Wilson, NRTL, or Redlich-Kister activity coefficient model tomore » represent the liquid phase. The infinite dilution activity coefficient of methylamine in N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone-rich half of the binary. Liquid-liquid equilibrium studies were made on the triethylene glycol + 1-pentene system at two temperatures by directly analyzing samples taken from each liquid phase.« less

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

PubMed

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 available, we anticipate that gene function will come to be represented by graphs, as gene structure has been represented by sequences, and that the methods introduced here will provide a broader foundation for understanding how genes work.

GROUNDWATER MASS TRANSPORT AND EQUILIBRIUM CHEMISTRY MODEL FOR MULTICOMPONENT SYSTEMS

EPA Science Inventory

A mass transport model, TRANQL, for a multicomponent solution system has been developed. The equilibrium interaction chemistry is posed independently of the mass transport equations which leads to a set of algebraic equations for the chemistry coupled to a set of differential equ...

A Compartmentalized Out-of-Equilibrium Enzymatic Reaction Network for Sustained Autonomous Movement

PubMed Central

2016-01-01

Every living cell is a compartmentalized out-of-equilibrium system exquisitely able to convert chemical energy into function. In order to maintain homeostasis, the flux of metabolites is tightly controlled by regulatory enzymatic networks. A crucial prerequisite for the development of lifelike materials is the construction of synthetic systems with compartmentalized reaction networks that maintain out-of-equilibrium function. Here, we aim for autonomous movement as an example of the conversion of feedstock molecules into function. The flux of the conversion is regulated by a rationally designed enzymatic reaction network with multiple feedforward loops. By compartmentalizing the network into bowl-shaped nanocapsules the output of the network is harvested as kinetic energy. The entire system shows sustained and tunable microscopic motion resulting from the conversion of multiple external substrates. The successful compartmentalization of an out-of-equilibrium reaction network is a major first step in harnessing the design principles of life for construction of adaptive and internally regulated lifelike systems. PMID:27924313

Laser short-pulse heating of an aluminum thin film: Energy transfer in electron and lattice sub-systems

NASA Astrophysics Data System (ADS)

Bin Mansoor, Saad; Sami Yilbas, Bekir

2015-08-01

Laser short-pulse heating of an aluminum thin film is considered and energy transfer in the film is formulated using the Boltzmann equation. Since the heating duration is short and the film thickness is considerably small, thermal separation of electron and lattice sub-systems is incorporated in the analysis. The electron-phonon coupling is used to formulate thermal communication of both sub-systems during the heating period. Equivalent equilibrium temperature is introduced to account for the average energy of all phonons around a local point when they redistribute adiabatically to an equilibrium state. Temperature predictions of the Boltzmann equation are compared with those obtained from the two-equation model. It is found that temperature predictions from the Boltzmann equation differ slightly from the two-equation model results. Temporal variation of equivalent equilibrium temperature does not follow the laser pulse intensity in the electron sub-system. The time occurrence of the peak equivalent equilibrium temperature differs for electron and lattice sub-systems, which is attributed to phonon scattering in the irradiated field in the lattice sub-system. In this case, time shift is observed for occurrence of the peak temperature in the lattice sub-system.

Another Look at the Wine Butler

ERIC Educational Resources Information Center

DeWeerd, Alan J.

2007-01-01

In a recent article, Iain MacInnes analyzed the static equilibrium of a system consisting of a wine bottle and a wine butler. After discussing that composite system, students can be asked to consider only the bottle (and its contents) as the system. An interesting challenge for them is to describe the forces on the bottle in static equilibrium.

Identifying Liquid-Gas System Misconceptions and Addressing Them Using a Laboratory Exercise on Pressure-Temperature Diagrams of a Mixed Gas Involving Liquid-Vapor Equilibrium

ERIC Educational Resources Information Center

Yoshikawa, Masahiro; Koga, Nobuyoshi

2016-01-01

This study focuses on students' understandings of a liquid-gas system with liquid-vapor equilibrium in a closed system using a pressure-temperature ("P-T") diagram. By administrating three assessment questions concerning the "P-T" diagrams of liquid-gas systems to students at the beginning of undergraduate general chemistry…

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

PubMed

Snezhko, Alexey

2011-04-20

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.

Economic order quantity (EOQ) by game theory approach in probabilistic supply chain system under service level constraint for items with imperfect quality

NASA Astrophysics Data System (ADS)

Setiawan, R.

2018-03-01

In this paper, Economic Order Quantity (EOQ) of probabilistic two-level supply – chain system for items with imperfect quality has been analyzed under service level constraint. A firm applies an active service level constraint to avoid unpredictable shortage terms in the objective function. Mathematical analysis of optimal result is delivered using two equilibrium scheme concept in game theory approach. Stackelberg’s equilibrium for cooperative strategy and Stackelberg’s Equilibrium for noncooperative strategy. This is a new approach to game theory result in inventory system whether service level constraint is applied by a firm in his moves.

Using a Spreadsheet Scroll Bar to Solve Equilibrium Concentrations

ERIC Educational Resources Information Center

Raviolo, Andres

2012-01-01

A simple, conceptual method is described for using the spreadsheet scroll bar to find the composition of a system at chemical equilibrium. Simulation of any kind of chemical equilibrium can be carried out using this method, and the effects of different disturbances can be predicted. This simulation, which can be used in general chemistry…

The Gibbs Variational Method in Thermodynamics of Equilibrium Plasma: 1. General Conditions of Equilibrium and Stability for One-Component Charged Gas

DTIC Science & Technology

2018-04-01

systems containing ionized gases. 2. Gibbs Method in the Integral Form As per the Gibbs general methodology , based on the concept of heterogeneous...ARL-TR-8348 ● APR 2018 US Army Research Laboratory The Gibbs Variational Method in Thermodynamics of Equilibrium Plasma: 1...ARL-TR-8348 ● APR 2018 US Army Research Laboratory The Gibbs Variational Method in Thermodynamics of Equilibrium Plasma: 1. General

Horseshoes in a Chaotic System with Only One Stable Equilibrium

NASA Astrophysics Data System (ADS)

Huan, Songmei; Li, Qingdu; Yang, Xiao-Song

To confirm the numerically demonstrated chaotic behavior in a chaotic system with only one stable equilibrium reported by Wang and Chen, we resort to Poincaré map technique and present a rigorous computer-assisted verification of horseshoe chaos by virtue of topological horseshoes theory.

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

PubMed

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 obtain different micelle sizes for the same block copolymer, by the choices we can make of the common solvent and the mode of solvent substitution. Published by Elsevier Inc.

Applicability of Donnan equilibrium theory at nanochannel-reservoir interfaces.

PubMed

Tian, Huanhuan; Zhang, Li; Wang, Moran

2015-08-15

Understanding ionic transport in nanochannels has attracted broad attention from various areas in energy and environmental fields. In most pervious research, Donnan equilibrium has been applied widely to nanofluidic systems to obtain ionic concentration and electrical potential at channel-reservoir interfaces; however, as well known that Donnan equilibrium is derived from classical thermodynamic theories with equilibrium assumptions. Therefore the applicability of the Donnan equilibrium may be questionable when the transport at nanochannel-reservoir interface is strongly non-equilibrium. In this work, the Poisson-Nernst-Planck model for ion transport is numerically solved to obtain the exact distributions of ionic concentration and electrical potential. The numerical results are quantitatively compared with the Donnan equilibrium predictions. The applicability of Donnan equilibrium is therefore justified by changing channel length, reservoir ionic concentration, surface charge density and channel height. The results indicate that the Donnan equilibrium is not applicable for short nanochannels, large concentration difference and wide openings. A non-dimensional parameter, Q factor, is proposed to measure the non-equilibrium extent and the relation between Q and the working conditions is studied in detail. Copyright © 2015 Elsevier Inc. All rights reserved.

Gravity-oriented satellite dynamics subject to gravitational and active damping torques

NASA Astrophysics Data System (ADS)

Sarychev, V. A.; Gutnik, S. A.

2018-01-01

The dynamics of the rotational motion of a satellite moving in the central Newtonian field of force over a circular orbit under the effect of gravitational and active damping torques, which depend on the satellite angular velocity projections, has been investigated. The paper proposes a method of determining all equilibrium positions (equilibrium orientations) of a satellite in the orbital coordinate system for specified values of damping coefficients and principal central moments of inertia. The conditions of their existence have been obtained. For a zero equilibrium position where the axes of the satellite-centered coordinate system coincide with the axes of the orbital coordinate system, the necessary and sufficient conditions for asymptotic stability are obtained using the Routh-Hurwitz criterion. A detailed analysis of the regions where the conditions of the asymptotic stability of a zero equilibrium position are fulfilled have been obtained depending on three dimensionless parameters of the problem, and the numerical study of the process of attenuation of satellite's spatial oscillations for various damping coefficients has been carried out. It has been shown that there is a wide range of damping parameters from which, by choosing the necessary values, one can provide the asymptotic stability of satellite's zero equilibrium position in the orbital coordinate system.

Sorption equilibrium, thermodynamics and pH-indicator properties of cresyl violet dye/bentonite composite system.

PubMed

Georgieva, Nedyalka; Yaneva, Zvezdelina; Dermendzhieva, Diyana

2017-09-01

The aim of the present study was to develop cresyl violet (CV)/bentonite composite system, to investigate the equilibrium sorption of the fluorescent dye on bentonite, to determine the characteristic equilibrium and thermodynamic parameters of the system by appropriate empirical isotherm models and to assess its pH-indicator properties. The absorption characteristics of CV solutions were investigated by UV/VIS spectrophotometer. Equilibrium experiments were conducted and the experimental data were modelled by six mathematical isotherm models. The analyses of the experimental data showed that bentonite exhibited significantly high capacity - 169.92 mg/g, towards CV. The encapsulation efficiency was 85%. The Langmuir, Flory-Huggins and El-Awady models best represented the experimental results. The free Gibbs energy of adsorption (ΔG o ) was calculated on the basis of the values of the equilibrium coefficients determined by the proposed models. The values of ΔG determined by the Langmuir, Temkin and Flory-Huggins models are within the range -20 to -40 kJ/mol, which indicates that the adsorption process is spontaneous and chemisorption takes place due to charge sharing or transfer from the dye molecules to the sorbent surface as a coordinate type of bond. The investigations of the obtained CV/bentonite hybrid systems for application as pH-markers showed satisfactory results.

On the definition of a Monte Carlo model for binary crystal growth.

PubMed

Los, J H; van Enckevort, W J P; Meekes, H; Vlieg, E

2007-02-01

We show that consistency of the transition probabilities in a lattice Monte Carlo (MC) model for binary crystal growth with the thermodynamic properties of a system does not guarantee the MC simulations near equilibrium to be in agreement with the thermodynamic equilibrium phase diagram for that system. The deviations remain small for systems with small bond energies, but they can increase significantly for systems with large melting entropy, typical for molecular systems. These deviations are attributed to the surface kinetics, which is responsible for a metastable zone below the liquidus line where no growth occurs, even in the absence of a 2D nucleation barrier. Here we propose an extension of the MC model that introduces a freedom of choice in the transition probabilities while staying within the thermodynamic constraints. This freedom can be used to eliminate the discrepancy between the MC simulations and the thermodynamic equilibrium phase diagram. Agreement is achieved for that choice of the transition probabilities yielding the fastest decrease of the free energy (i.e., largest growth rate) of the system at a temperature slightly below the equilibrium temperature. An analytical model is developed, which reproduces quite well the MC results, enabling a straightforward determination of the optimal set of transition probabilities. Application of both the MC and analytical model to conditions well away from equilibrium, giving rise to kinetic phase diagrams, shows that the effect of kinetics on segregation is even stronger than that predicted by previous models.

Free energy surfaces from nonequilibrium processes without work measurement

NASA Astrophysics Data System (ADS)

Adib, Artur B.

2006-04-01

Recent developments in statistical mechanics have allowed the estimation of equilibrium free energies from the statistics of work measurements during processes that drive the system out of equilibrium. Here a different class of processes is considered, wherein the system is prepared and released from a nonequilibrium state, and no external work is involved during its observation. For such "clamp-and-release" processes, a simple strategy for the estimation of equilibrium free energies is offered. The method is illustrated with numerical simulations and analyzed in the context of tethered single-molecule experiments.

A hyperjerk memristive system with infinite equilibrium points

NASA Astrophysics Data System (ADS)

Prousalis, Dimitrios A.; Volos, Christos K.; Stouboulos, Ioannis N.; Kyprianidis, Ioannis M.

2017-09-01

A novel 4-D dynamical memristive system is presented in this work. The specificity of the model is that it develops a line of equilibrium points and it has hyperjerk dynamics in a particular range of the parameters space. The behavior of the suggested system is investigated through numerical simulations, by using phase portraits, Lyapunov exponents, bifurcation diagrams. Also, its circuital implementation confirms the memristive system's expected dynamics.

All Things Being Equal

ERIC Educational Resources Information Center

Putti, Alice

2012-01-01

This guided inquiry activity was developed to help students "view" an equilibrium system from the particulate level and make connections to their macroscopic observations. Part I helps students observe a physical equilibrium system in which water is transferred between two larger containers. In Part II, students examine what happens to a chemical…

Computer program determines chemical composition of physical system at equilibrium

NASA Technical Reports Server (NTRS)

Kwong, S. S.

1966-01-01

FORTRAN 4 digital computer program calculates equilibrium composition of complex, multiphase chemical systems. This is a free energy minimization method with solution of the problem reduced to mathematical operations, without concern for the chemistry involved. Also certain thermodynamic properties are determined as byproducts of the main calculations.

Computer Assisted Instruction in Economics: An Approach for Illustrating General Equilibrium Concepts.

ERIC Educational Resources Information Center

Gillespie, Robert W.

A market exchange simulation utilizing the PLATO computer-assisted instructional system at the University of Illinois has been designed to teach students the principles of a general equilibrium system. It serves a laboratory function which supplements traditional instruction by stimulating students' interests and providing them with illustrations…

Surprises from quenches in long-range-interacting systems: temperature inversion and cooling

NASA Astrophysics Data System (ADS)

Gupta, Shamik; Casetti, Lapo

2016-10-01

What happens when one of the parameters governing the dynamics of a long-range interacting system of particles in thermal equilibrium is abruptly changed (quenched) to a different value? While a short-range system, under the same conditions, will relax in time to a new thermal equilibrium with a uniform temperature across the system, a long-range system shows a fast relaxation to a non-equilibrium quasistationary state (QSS). The lifetime of such an off-equilibrium state diverges with the system size, and the temperature is non-uniform across the system. Quite surprisingly, the density profile in the QSS obtained after the quench is anticorrelated with the temperature profile in space, thus exhibiting the phenomenon of temperature inversion: denser regions are colder than sparser ones. We illustrate with extensive molecular dynamics simulations the ubiquity of this scenario in a prototypical long-range interacting system subject to a variety of quenching protocols, and in a model that mimics an experimental setup of atoms interacting with light in an optical cavity. We further demonstrate how a procedure of iterative quenching combined with filtering out the high-energy particles in the system may be employed to cool the system. Temperature inversion is observed in nature in some astrophysical settings; our results imply that such a phenomenon should be observable, and could even be exploitable to advantage, also in controlled laboratory experiments.

Distributional behavior of diffusion coefficients obtained by single trajectories in annealed transit time model

NASA Astrophysics Data System (ADS)

Akimoto, Takuma; Yamamoto, Eiji

2016-12-01

Local diffusion coefficients in disordered systems such as spin glass systems and living cells are highly heterogeneous and may change over time. Such a time-dependent and spatially heterogeneous environment results in irreproducibility of single-particle-tracking measurements. Irreproducibility of time-averaged observables has been theoretically studied in the context of weak ergodicity breaking in stochastic processes. Here, we provide rigorous descriptions of equilibrium and non-equilibrium diffusion processes for the annealed transit time model, which is a heterogeneous diffusion model in living cells. We give analytical solutions for the mean square displacement (MSD) and the relative standard deviation of the time-averaged MSD for equilibrium and non-equilibrium situations. We find that the time-averaged MSD grows linearly with time and that the time-averaged diffusion coefficients are intrinsically random (irreproducible) even in the long-time measurements in non-equilibrium situations. Furthermore, the distribution of the time-averaged diffusion coefficients converges to a universal distribution in the sense that it does not depend on initial conditions. Our findings pave the way for a theoretical understanding of distributional behavior of the time-averaged diffusion coefficients in disordered systems.

Equilibrium and nonequilibrium models on solomon networks with two square lattices

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

We investigate the critical properties of the equilibrium and nonequilibrium two-dimensional (2D) systems on Solomon networks with both nearest and random neighbors. The equilibrium and nonequilibrium 2D systems studied here by Monte Carlo simulations are the Ising and Majority-vote 2D models, respectively. We calculate the critical points as well as the critical exponent ratios γ/ν, β/ν, and 1/ν. We find that numerically both systems present the same exponents on Solomon networks (2D) and are of different universality class than the regular 2D ferromagnetic model. Our results are in agreement with the Grinstein criterion for models with up and down symmetry on regular lattices.

Evolution of a terrestrial magma ocean: Thermodynamics, kinetics, rheology, convection, differentiation

NASA Technical Reports Server (NTRS)

Solomatov, V. S.; Stevenson, D. J.

1992-01-01

The evolution of an initially totally molten magma ocean is constrained on the basis of analysis of various physical problems in the magma ocean. First of all an equilibrium thermodynamics of the magma ocean is developed in the melting temperature range. The equilibrium thermodynamical parameters are found as functions only of temperature and pressure and are used in the subsequent models of kinetics and convection. Kinematic processes determine the crystal size and also determine a non-equilibrium thermodynamics of the system. Rheology controls all dynamical regimes of the magma ocean. The thermal convection models for different rheological laws are developed for both the laminar convection and for turbulent convection in the case of equilibrium thermodynamics of the multiphase system. The evolution is estimated on the basis of all the above analysis.

Aging processes in disordered materials: High-Tc superconductors and ferromagnets

NASA Astrophysics Data System (ADS)

Pleimling, Michel

2013-03-01

Physical aging is generically encountered in systems far from equilibrium that evolve with slow dynamics. Well known examples can be found in structural glasses, spin glasses, magnetic systems, and colloids. Recent years have seen major breakthroughs in our understanding of aging processes in non-disordered systems. Progress in understanding aging in disordered systems has been much slower though. In this talk I discuss non-equilibrium relaxation in two different types of disordered systems: coarsening ferromagnets with disorder, characterized by a crossover from an initial power-law like growth of domains to a slower logarithmic growth regime, and interacting vortex lines in disordered type-II superconductors, where the interplay of vortex-vortex interaction and pinning results in a very rich non-equilibrium behavior. This work is supported by the US Department of Energy through grant DE-FG02-09ER46613.

Perturbation analysis for patch occupancy dynamics

USGS Publications Warehouse

Martin, Julien; Nichols, James D.; McIntyre, Carol L.; Ferraz, Goncalo; Hines, James E.

2009-01-01

Perturbation analysis is a powerful tool to study population and community dynamics. This article describes expressions for sensitivity metrics reflecting changes in equilibrium occupancy resulting from small changes in the vital rates of patch occupancy dynamics (i.e., probabilities of local patch colonization and extinction). We illustrate our approach with a case study of occupancy dynamics of Golden Eagle (Aquila chrysaetos) nesting territories. Examination of the hypothesis of system equilibrium suggests that the system satisfies equilibrium conditions. Estimates of vital rates obtained using patch occupancy models are used to estimate equilibrium patch occupancy of eagles. We then compute estimates of sensitivity metrics and discuss their implications for eagle population ecology and management. Finally, we discuss the intuition underlying our sensitivity metrics and then provide examples of ecological questions that can be addressed using perturbation analyses. For instance, the sensitivity metrics lead to predictions about the relative importance of local colonization and local extinction probabilities in influencing equilibrium occupancy for rare and common species.

Twofold Transition in PT-symmetric Coupled Oscillators

DTIC Science & Technology

2013-12-26

theoretical model exhibits two PT transitions depending on the size of the coupling parameter . For small , the PT symmetry is broken and the system is...small , the PT symmetry is broken and the system is not in equilibrium, but when becomes sufficiently large, the system undergoes a transition to...an equilibrium phase in which the PT symmetry is unbroken. For very large , the system undergoes a second transition and is no longer in

An algorithm for engineering regime shifts in one-dimensional dynamical systems

NASA Astrophysics Data System (ADS)

Tan, James P. L.

2018-01-01

Regime shifts are discontinuous transitions between stable attractors hosting a system. They can occur as a result of a loss of stability in an attractor as a bifurcation is approached. In this work, we consider one-dimensional dynamical systems where attractors are stable equilibrium points. Relying on critical slowing down signals related to the stability of an equilibrium point, we present an algorithm for engineering regime shifts such that a system may escape an undesirable attractor into a desirable one. We test the algorithm on synthetic data from a one-dimensional dynamical system with a multitude of stable equilibrium points and also on a model of the population dynamics of spruce budworms in a forest. The algorithm and other ideas discussed here contribute to an important part of the literature on exercising greater control over the sometimes unpredictable nature of nonlinear systems.

Symmetric and Asymmetric Tendencies in Stable Complex Systems

PubMed Central

Tan, James P. L.

2016-01-01

A commonly used approach to study stability in a complex system is by analyzing the Jacobian matrix at an equilibrium point of a dynamical system. The equilibrium point is stable if all eigenvalues have negative real parts. Here, by obtaining eigenvalue bounds of the Jacobian, we show that stable complex systems will favor mutualistic and competitive relationships that are asymmetrical (non-reciprocative) and trophic relationships that are symmetrical (reciprocative). Additionally, we define a measure called the interdependence diversity that quantifies how distributed the dependencies are between the dynamical variables in the system. We find that increasing interdependence diversity has a destabilizing effect on the equilibrium point, and the effect is greater for trophic relationships than for mutualistic and competitive relationships. These predictions are consistent with empirical observations in ecology. More importantly, our findings suggest stabilization algorithms that can apply very generally to a variety of complex systems. PMID:27545722

Symmetric and Asymmetric Tendencies in Stable Complex Systems.

PubMed

Tan, James P L

2016-08-22

A commonly used approach to study stability in a complex system is by analyzing the Jacobian matrix at an equilibrium point of a dynamical system. The equilibrium point is stable if all eigenvalues have negative real parts. Here, by obtaining eigenvalue bounds of the Jacobian, we show that stable complex systems will favor mutualistic and competitive relationships that are asymmetrical (non-reciprocative) and trophic relationships that are symmetrical (reciprocative). Additionally, we define a measure called the interdependence diversity that quantifies how distributed the dependencies are between the dynamical variables in the system. We find that increasing interdependence diversity has a destabilizing effect on the equilibrium point, and the effect is greater for trophic relationships than for mutualistic and competitive relationships. These predictions are consistent with empirical observations in ecology. More importantly, our findings suggest stabilization algorithms that can apply very generally to a variety of complex systems.

Lagrangian formulation of irreversible thermodynamics and the second law of thermodynamics.

PubMed

Glavatskiy, K S

2015-05-28

We show that the equations which describe irreversible evolution of a system can be derived from a variational principle. We suggest a Lagrangian, which depends on the properties of the normal and the so-called "mirror-image" system. The Lagrangian is symmetric in time and therefore compatible with microscopic reversibility. The evolution equations in the normal and mirror-imaged systems are decoupled and describe therefore independent irreversible evolution of each of the systems. The second law of thermodynamics follows from a symmetry of the Lagrangian. Entropy increase in the normal system is balanced by the entropy decrease in the mirror-image system, such that there exists an "integral of evolution" which is a constant. The derivation relies on the property of local equilibrium, which states that the local relations between the thermodynamic quantities in non-equilibrium are the same as in equilibrium.

Lagrangian formulation of irreversible thermodynamics and the second law of thermodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Glavatskiy, K. S.

We show that the equations which describe irreversible evolution of a system can be derived from a variational principle. We suggest a Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” system. The Lagrangian is symmetric in time and therefore compatible with microscopic reversibility. The evolution equations in the normal and mirror-imaged systems are decoupled and describe therefore independent irreversible evolution of each of the systems. The second law of thermodynamics follows from a symmetry of the Lagrangian. Entropy increase in the normal system is balanced by the entropy decrease in the mirror-image system, such thatmore » there exists an “integral of evolution” which is a constant. The derivation relies on the property of local equilibrium, which states that the local relations between the thermodynamic quantities in non-equilibrium are the same as in equilibrium.« less

Quantum dynamics of thermalizing systems

NASA Astrophysics Data System (ADS)

White, Christopher David; Zaletel, Michael; Mong, Roger S. K.; Refael, Gil

2018-01-01

We introduce a method "DMT" for approximating density operators of 1D systems that, when combined with a standard framework for time evolution (TEBD), makes possible simulation of the dynamics of strongly thermalizing systems to arbitrary times. We demonstrate that the method performs well for both near-equilibrium initial states (Gibbs states with spatially varying temperatures) and far-from-equilibrium initial states, including quenches across phase transitions and pure states.

The peculiarities of spectral manifestations of high-voltage electric discharge in different phase states of ion systems.

PubMed

Gafurov, M M; Aliev, A R; Ataev, M B; Rabadanov, K Sh

2013-10-01

The effects of high-voltage pulsed discharge (HVPD activation) on vibrational spectra of ion salt systems have been studied. The peculiarities of spectral display of HVPD in ion melts and aqueous solutions of electrolytes, in ion-conducting phases of crystalline and glassy salt systems have been investigated. After HVPD a salt system is in non-equilibrium activated state. In the activated state of a salt system, the relaxation time of the vibrational excited states of molecular ions is shorter than in the equilibrium state if the vibrational relaxation rate increases with temperature in the system. For those systems for which the relaxation rate decreases at elevated temperatures, the relaxation time of the vibrational excited states of molecular ions is longer than in the equilibrium state. HVPD activation of a salt system can change the configuration of the electron shell of molecular ions. Therefore, the lifetime values of activated state of salt systems are abnormally large. Copyright © 2013 Elsevier B.V. All rights reserved.

Toward a Parastatistics in Quantum Nonextensive Statistical Mechanics

NASA Astrophysics Data System (ADS)

Zaripov, R. G.

2018-05-01

On the basis of Bose quantum states in parastatistics the equations for the equilibrium distribution of quantum additive and nonextensive systems are determined. The fluctuations and variances of physical quantities for the equilibrium system are found. The Abelian group of microscopic entropies is determined for the composition law with a quadratic nonlinearity.

Stochastic dynamics and stable equilibrium of evolutionary optional public goods game in finite populations

NASA Astrophysics Data System (ADS)

Quan, Ji; Liu, Wei; Chu, Yuqing; Wang, Xianjia

2018-07-01

Continuous noise caused by mutation is widely present in evolutionary systems. Considering the noise effects and under the optional participation mechanism, a stochastic model for evolutionary public goods game in a finite size population is established. The evolutionary process of strategies in the population is described as a multidimensional ergodic and continuous time Markov process. The stochastic stable state of the system is analyzed by the limit distribution of the stochastic process. By numerical experiments, the influences of the fixed income coefficient for non-participants and the investment income coefficient of the public goods on the stochastic stable equilibrium of the system are analyzed. Through the numerical calculation results, we found that the optional participation mechanism can change the evolutionary dynamics and the equilibrium of the public goods game, and there is a range of parameters which can effectively promote the evolution of cooperation. Further, we obtain the accurate quantitative relationship between the parameters and the probabilities for the system to choose different stable equilibriums, which can be used to realize the control of cooperation.

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

NASA Astrophysics Data System (ADS)

Culver, Adrian; Andrei, Natan

We calculate 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. The solution describes the non-equilibrium steady state of the system. We use this solution to compute the infinite time limit of the expectation value of the current operator at a given voltage, yielding the I-V characteristic. The calculation is non-perturbative and exact. Research supported by NSF Grant DMR 1410583.

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

NASA Astrophysics Data System (ADS)

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.

Nanolevitation Phenomena in Real Plane-Parallel Systems Due to the Balance between Casimir and Gravity Forces

PubMed Central

2015-01-01

We report on the theoretical analysis of equilibrium distances in real plane-parallel systems under the influence of Casimir and gravity forces at thermal equilibrium. Due to the balance between these forces, thin films of Teflon, silica, or polystyrene in a single-layer configuration and immersed in glycerol stand over a silicon substrate at certain stable or unstable positions depending on the material and the slab thickness. Hybrid systems containing silica and polystyrene, materials which display Casimir forces and equilibrium distances of opposite nature when considered individually, are analyzed in either bilayer arrangements or as composite systems made of a homogeneous matrix with small inclusions inside. For each configuration, equilibrium distances and their stability can be adjusted by fine-tuning of the volume occupied by each material. We find the specific conditions under which nanolevitation of realistic films should be observed. Our results indicate that thin films of real materials in plane-parallel configurations can be used to control suspension or stiction phenomena at the nanoscale. PMID:26405466

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Wei; Wang, Jin, E-mail: jin.wang.1@stonybrook.edu; State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022 Changchun, China and College of Physics, Jilin University, 130021 Changchun

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 andmore » 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.« less

Efficiency of muscle contraction. The chemimechanic equilibrium

NASA Astrophysics Data System (ADS)

Becker, E. W.

1991-10-01

Although muscle contraction is one of the principal themes of biological research, the exact mechanism whereby the chemical free energy of ATP hydrolysis is converted into mechanical work remains elusive. The high thermodynamic efficiency of the process, above all, is difficult to explain on the basis of present theories. A model of the elementary effect in muscle contraction is proposed which aims at high thermodynamic efficiency based on an approximate equilibrium between chemical and mechanical forces throughout the transfer of free energy. The experimental results described in the literature support the assumption that chemimechanic equilibrium is approximated by a free energy transfer system based on the binding of divalent metal ions to the myosin light chains. Muscle contraction demonstrated without light chains is expected to proceed with a considerably lower efficiency. Free energy transfer systems based on the binding of ions to proteins seem to be widespread in the cell. By establishing an approximate chemimechanic equilibrium, they could facilitate biological reactions considerably and save large amounts of free energy. The concept of chemimechanic equilibrium is seen as a supplementation to the concept of chemiosmotic equilibrium introduced for the membrane transport by P. Mitchell.

Equilibrium and nonequilibrium properties of Boolean decision problems on scale-free graphs with competing interactions with external biases

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Andresen, Juan Carlos; Janzen, Katharina; Katzgraber, Helmut G.

2013-03-01

We study the equilibrium and nonequilibrium properties of Boolean decision problems with competing interactions on scale-free graphs in a magnetic field. Previous studies at zero field have shown a remarkable equilibrium stability of Boolean variables (Ising spins) with competing interactions (spin glasses) on scale-free networks. When the exponent that describes the power-law decay of the connectivity of the network is strictly larger than 3, the system undergoes a spin-glass transition. However, when the exponent is equal to or less than 3, the glass phase is stable for all temperatures. First we perform finite-temperature Monte Carlo simulations in a field to test the robustness of the spin-glass phase and show, in agreement with analytical calculations, that the system exhibits a de Almeida-Thouless line. Furthermore, we study avalanches in the system at zero temperature to see if the system displays self-organized criticality. This would suggest that damage (avalanches) can spread across the whole system with nonzero probability, i.e., that Boolean decision problems on scale-free networks with competing interactions are fragile when not in thermal equilibrium.

Experimental Phase Equilibria Studies of the Pb-Fe-O System in Air, in Equilibrium with Metallic Lead and at Intermediate Oxygen Potentials

NASA Astrophysics Data System (ADS)

Shevchenko, M.; Jak, E.

2017-12-01

The phase equilibria information on the Pb-Fe-O system is of practical importance for the improvement of the existing thermodynamic database of lead-containing slag systems (Pb-Zn-Fe-Cu-Si-Ca-Al-Mg-O). Phase equilibria of the Pb-Fe-O system have been investigated: (a) in air at temperatures between 1053 K and 1373 K (780 °C and 1100 °C); (b) in equilibrium with metallic lead at temperatures between 1053 K and 1373 K (780 °C and 1100 °C); and (c) at intermediate oxidation conditions for the liquid slag in equilibrium with two solids (spinel + magnetoplumbite), at temperatures between 1093 K and 1373 K (820 °C and 1100 °C). The high-temperature equilibration/quenching/electron probe X-ray microanalysis technique has been used to accurately determine the compositions of the phases in equilibrium in the system. The Pb and Fe concentrations in the phases were determined directly; preliminary thermodynamic modeling with FactSage was used to estimate the ferrous-to-ferric ratios and to present the results in the ternary diagram.

Does shaking increase the pressure inside a bottle of champagne?

PubMed

Vreme, A; Pouligny, B; Nadal, F; Liger-Belair, G

2015-02-01

Colas, beers and sparkling wines are all concentrated solutions of carbon dioxide in aqueous solvents. Any such carbonated liquid is ordinarily conditioned inside a closed bottle or a metal can as a liquid-gas 2-phase system. At thermodynamic equilibrium, the partial pressure of carbon-dioxide in the gas phase and its concentration in the liquid are proportional (Henry's law). In practical conditions and use (transport, opening of the container, exterior temperature change, etc.), Henry's equilibrium can be perturbed. The goal of this paper is to describe and understand how the system responds to such perturbations and evolves towards a new equilibrium state. Formally, we investigate the dynamics around Henry's equilibrium of a closed system, through dedicated experiments and modeling. We focus on the response to a sudden pressure change and to mechanical shaking (the latter point inspired the article's title). Observations are rationalized through basic considerations including molecular diffusion, bubble dynamics (based on Epstein-Plesset theory) and chemi-convective hydrodynamic instabilities. Copyright © 2014 Elsevier Inc. All rights reserved.

The sensitivity of tokamak magnetohydrodynamics stability on the edge equilibrium

NASA Astrophysics Data System (ADS)

Zheng, L. J.; Kotschenreuther, M. T.; Valanju, P.

2017-10-01

Due to the X-point singularity, the safety factor tends to infinity as approaching to the last closed flux surface. The numerical treatments of the near X-point behavior become challenging both for equilibrium and stability. The usual solution is to cut off a small fraction of edge region for system stability evaluation or simply use an up-down symmetric equilibrium without X-point as an approximation. In this work, we assess the sensitivity of this type of equilibrium treatments on the stability calculation. It is found that the system stability can depend strongly on the safety factor value (qa) at the edge after the cutting-off. When the edge safety factor value falls in the vicinity of a rational mode number (referred to as the resonant gap), the system becomes quite unstable due to the excitation of the peeling type modes. Instead, when the edge safety factor is outside the resonant gaps, the system is much more stable and the predominant modes become the usual external kink (or ballooning and infernal) type. It is also found that the resonant gaps become smaller and smaller as qa increases. The ideal magnetohydrodynamic peeling ballooning stability diagram is widely used to explain the experimental observations, and the current results indicate that the conventional peeling ballooning stability diagram based on the simplified equilibrium needs to be reexamined.

Phase Equilibria in the ZnO-"FeO"-SiO2 System in Reducing Atmosphere and in the ZnO-"FeO"-SiO2-"Cu2O" System in Equilibrium with Liquid Copper Metal at 1250 °C (1523 K)

NASA Astrophysics Data System (ADS)

Hidayat, Taufiq; Hayes, Peter C.; Jak, Evgueni

2018-05-01

Recent experimental studies in the ZnO-"FeO"-SiO2 system in reducing atmosphere demonstrated significant discrepancies with the current FactSage thermodynamic model developed using previous experimental data in this system in equilibrium with metallic iron and air. The present experimental study on phase equilibria in the ZnO-"FeO"-SiO2-"Cu2O" system in equilibrium with liquid copper at 1250 °C (1523 K) at low copper oxide concentrations in slag was initiated and undertaken to resolve these discrepancies. A high-temperature equilibration-rapid quenching-electron-probe X-ray microanalysis (EPMA) technique using a primary phase substrate support and closed system approach with Cu metal introduced to determine effective equilibrium oxygen partial pressure from the Cumetal/Cu2Oslag equilibria was applied to provide accurate information on the liquidus and corresponding solid compositions in the spinel, willemite, and tridymite primary phase fields. The present results confirmed the accuracy of the FactSage model, resolved discrepancies, and demonstrated significant uncertainties in the recent studies by other authors on the system in the open reducing atmosphere. The present study shows how this closed system approach can be used to obtain key thermodynamic data on phase equilibria in systems containing volatile metal species, overcoming the limitations and uncertainties encountered in conventional open gas/condensed phase equilibration with these systems. The study highlights the importance of the focus on obtaining accurate experimental data and the risks of misleading information from inadequate experimental control and analysis. The study also demonstrates that continuing in-depth critical review and analysis of the elemental reactions taking place in complex systems is an essential step in phase equilibrium research.

Paper spray mass spectrometry applied in the monitoring of a chemical system in dynamic chemical equilibrium: the redox process of methylene blue.

PubMed

de Paula, Camila Cristina Almeida; Valadares, Alberto; Jurisch, Marina; Piccin, Evandro; Augusti, Rodinei

2016-05-15

The monitoring of chemical systems in dynamic equilibrium is not an easy task. This is due to the high rate at which the system returns to equilibrium after being perturbed, which hampers the possibility of following the aftereffects of the disturbance. In this context, it is necessary to use a fast analytical technique that requires no (or minimal) sample preparation, and which is capable of monitoring the species constituting the system in equilibrium. Paper spray ionization mass spectrometry (PS-MS), a recently introduced ambient ionization technique, has such characteristics and hence was chosen for monitoring a model system: the redox process of methylene blue. The model system evaluated herein was composed of three cationic species of methylene blue (MB), which coexist in a dynamic redox system: (1) [MB](+) of m/z 284 (cationic MB); (2) [MB + H + e](+•) of m/z 285 (the protonated form of a transient species resulting from the reduction of [MB](+) ); (3) [MB + 2H + 2e](+) or [leuco-MB + H](+) of m/z 286 (the protonated leuco form of MB). Aliquots of a MB solution were collected before and after the addition of a reducing agent (metallic zinc) and directly analyzed by PS-MS for identification of the predominant cationic species at different conditions. The mass spectra revealed that before the addition of the reducing agent the ion of m/z 284 (cationic MB) is the unique species. Upon the addition of the reducing agent and acid, however, the solution continuously undergo discoloration while reduced species derived directly from cationic MB (m/z 285 and 286) are detected in the mass spectra with increasing intensities. Fragmentation patterns obtained for each ionic species, i.e. [MB](+) , [MB + H + e](+•) and [leuco-MB + H](+) , shown to be consistent with the proposed structures. The PS-MS technique proved to be suitable for an in situ and 'near' real-time analysis of the dynamic equilibrium involving the redox of MB in aqueous medium. The data clearly demonstrated how the redox equilibrium shifts depending on the disturbance caused to the system. Copyright © 2016 John Wiley & Sons, Ltd.

Stochastic evolutionary voluntary public goods game with punishment in a Quasi-birth-and-death process.

PubMed

Quan, Ji; Liu, Wei; Chu, Yuqing; Wang, Xianjia

2017-11-23

Traditional replication dynamic model and the corresponding concept of evolutionary stable strategy (ESS) only takes into account whether the system can return to the equilibrium after being subjected to a small disturbance. In the real world, due to continuous noise, the ESS of the system may not be stochastically stable. In this paper, a model of voluntary public goods game with punishment is studied in a stochastic situation. Unlike the existing model, we describe the evolutionary process of strategies in the population as a generalized quasi-birth-and-death process. And we investigate the stochastic stable equilibrium (SSE) instead. By numerical experiments, we get all possible SSEs of the system for any combination of parameters, and investigate the influence of parameters on the probabilities of the system to select different equilibriums. It is found that in the stochastic situation, the introduction of the punishment and non-participation strategies can change the evolutionary dynamics of the system and equilibrium of the game. There is a large range of parameters that the system selects the cooperative states as its SSE with a high probability. This result provides us an insight and control method for the evolution of cooperation in the public goods game in stochastic situations.

Maximum entropy production principle for geostrophic turbulence

NASA Astrophysics Data System (ADS)

Sommeria, J.; Bouchet, F.; Chavanis, P. H.

2003-04-01

In 2D turbulence, complex stirring leads to the formation of steady organized states, once fine scale fluctuations have been filtered out. This self-organization can be explained in terms of statistical equilibrium for vorticity, as the most likely outcome of vorticity parcel rearrangements with the constraints of the conservation laws. A mixing entropy describing the vorticity rearrangements is introduced. Extension to the shallow water system has been proposed by Chavanis P.H. and Sommeria J. (2002), Phys. Rev. E. Generalization to multi-layer geostrophic flows is formally straightforward. Outside equilibrium, eddy fluxes should drive the system toward equilibrium, in the spirit of non equilibrium linear thermodynamics. This can been formalized in terms of a principle of maximum entropy production (MEP), as shown by Robert and Sommeria (1991), Phys. Rev. Lett. 69. Then a parameterization of eddy fluxes is obtained, involving an eddy diffusivity plus a drift term acting at larger scale. These two terms balance each other at equilibrium, resulting in a non trivial steady flow, which is the mean state of the statistical equilibrium. Applications of this eddy parametrization will be presented, in the context of oceanic circulation and Jupiter's Great Red Spot. Quantitative tests will be discussed, obtained by comparisons with direct numerical simulations. Kinetic models, inspired from plasma physics, provide a more precise description of the relaxation toward equilibrium, as shown by Chavanis P.H. 2000 ``Quasilinear theory of the 2D Euler equation'', Phys. Rev. Lett. 84. This approach provides relaxation equations with a form similar to the MEP, but not identical. In conclusion, the MEP provides the right trends of the system but its precise justification remains elusive.

Energy thresholds of discrete breathers in thermal equilibrium and relaxation processes.

PubMed

Ming, Yi; Ling, Dong-Bo; Li, Hui-Min; Ding, Ze-Jun

2017-06-01

So far, only the energy thresholds of single discrete breathers in nonlinear Hamiltonian systems have been analytically obtained. In this work, the energy thresholds of discrete breathers in thermal equilibrium and the energy thresholds of long-lived discrete breathers which can remain after a long time relaxation are analytically estimated for nonlinear chains. These energy thresholds are size dependent. The energy thresholds of discrete breathers in thermal equilibrium are the same as the previous analytical results for single discrete breathers. The energy thresholds of long-lived discrete breathers in relaxation processes are different from the previous results for single discrete breathers but agree well with the published numerical results known to us. Because real systems are either in thermal equilibrium or in relaxation processes, the obtained results could be important for experimental detection of discrete breathers.

Does the nervous system use equilibrium-point control to guide single and multiple joint movements?

PubMed

Bizzi, E; Hogan, N; Mussa-Ivaldi, F A; Giszter, S

1992-12-01

The hypothesis that the central nervous system (CNS) generates movement as a shift of the limb's equilibrium posture has been corroborated experimentally in studies involving single- and multijoint motions. Posture may be controlled through the choice of muscle length-tension curve that set agonist-antagonist torque-angle curves determining an equilibrium position for the limb and the stiffness about the joints. Arm trajectories seem to be generated through a control signal defining a series of equilibrium postures. The equilibrium-point hypothesis drastically simplifies the requisite computations for multijoint movements and mechanical interactions with complex dynamic objects in the environment. Because the neuromuscular system is springlike, the instantaneous difference between the arm's actual position and the equilibrium position specified by the neural activity can generate the requisite torques, avoiding the complex "inverse dynamic" problem of computing the torques at the joints. The hypothesis provides a simple, unified description of posture and movement as well as contact control task performance, in which the limb must exert force stably and do work on objects in the environment. The latter is a surprisingly difficult problem, as robotic experience has shown. The prior evidence for the hypothesis came mainly from psychophysical and behavioral experiments. Our recent work has shown that microstimulation of the frog spinal cord's premotoneural network produces leg movements to various positions in the frog's motor space. The hypothesis can now be investigated in the neurophysiological machinery of the spinal cord.

Approaching system equilibrium with accurate or not accurate feedback information in a two-route system

NASA Astrophysics Data System (ADS)

Zhao, Xiao-mei; Xie, Dong-fan; Li, Qi

2015-02-01

With the development of intelligent transport system, advanced information feedback strategies have been developed to reduce traffic congestion and enhance the capacity. However, previous strategies provide accurate information to travelers and our simulation results show that accurate information brings negative effects, especially in delay case. Because travelers prefer to the best condition route with accurate information, and delayed information cannot reflect current traffic condition but past. Then travelers make wrong routing decisions, causing the decrease of the capacity and the increase of oscillations and the system deviating from the equilibrium. To avoid the negative effect, bounded rationality is taken into account by introducing a boundedly rational threshold BR. When difference between two routes is less than the BR, routes have equal probability to be chosen. The bounded rationality is helpful to improve the efficiency in terms of capacity, oscillation and the gap deviating from the system equilibrium.

13-Moment System with Global Hyperbolicity for Quantum Gas

NASA Astrophysics Data System (ADS)

Di, Yana; Fan, Yuwei; Li, Ruo

2017-06-01

We point out that the quantum Grad's 13-moment system (Yano in Physica A 416:231-241, 2014) is lack of global hyperbolicity, and even worse, the thermodynamic equilibrium is not an interior point of the hyperbolicity region of the system. To remedy this problem, by fully considering Grad's expansion, we split the expansion into the equilibrium part and the non-equilibrium part, and propose a regularization for the system with the help of the new hyperbolic regularization theory developed in Cai et al. (SIAM J Appl Math 75(5):2001-2023, 2015) and Fan et al. (J Stat Phys 162(2):457-486, 2016). This provides us a new model which is hyperbolic for all admissible thermodynamic states, and meanwhile preserves the approximate accuracy of the original system. It should be noted that this procedure is not a trivial application of the hyperbolic regularization theory.

Calculation of open and closed system elastic coefficients for multicomponent solids

NASA Astrophysics Data System (ADS)

Mishin, Y.

2015-06-01

Thermodynamic equilibrium in multicomponent solids subject to mechanical stresses is a complex nonlinear problem whose exact solution requires extensive computations. A few decades ago, Larché and Cahn proposed a linearized solution of the mechanochemical equilibrium problem by introducing the concept of open system elastic coefficients [Acta Metall. 21, 1051 (1973), 10.1016/0001-6160(73)90021-7]. Using the Ni-Al solid solution as a model system, we demonstrate that open system elastic coefficients can be readily computed by semigrand canonical Monte Carlo simulations in conjunction with the shape fluctuation approach. Such coefficients can be derived from a single simulation run, together with other thermodynamic properties needed for prediction of compositional fields in solid solutions containing defects. The proposed calculation approach enables streamlined solutions of mechanochemical equilibrium problems in complex alloys. Second order corrections to the linear theory are extended to multicomponent systems.

Materials learning from life: concepts for active, adaptive and autonomous molecular systems.

PubMed

Merindol, Rémi; Walther, Andreas

2017-09-18

Bioinspired out-of-equilibrium systems will set the scene for the next generation of molecular materials with active, adaptive, autonomous, emergent and intelligent behavior. Indeed life provides the best demonstrations of complex and functional out-of-equilibrium systems: cells keep track of time, communicate, move, adapt, evolve and replicate continuously. Stirred by the understanding of biological principles, artificial out-of-equilibrium systems are emerging in many fields of soft matter science. Here we put in perspective the molecular mechanisms driving biological functions with the ones driving synthetic molecular systems. Focusing on principles that enable new levels of functionalities (temporal control, autonomous structures, motion and work generation, information processing) rather than on specific material classes, we outline key cross-disciplinary concepts that emerge in this challenging field. Ultimately, the goal is to inspire and support new generations of autonomous and adaptive molecular devices fueled by self-regulating chemistry.

Derivation of the Second Law of Thermodynamics from Boltzmann's Distribution Law.

ERIC Educational Resources Information Center

Nelson, P. G.

1988-01-01

Shows how the thermodynamic condition for equilibrium in an isolated system can be derived by the application of Boltzmann's law to a simple physical system. States that this derivation could be included in an introductory course on chemical equilibrium to help prepare students for a statistical mechanical treatment presented in the curriculum.…

Spontaneity and Equilibrium II: Multireaction Systems

ERIC Educational Resources Information Center

Raff, Lionel M.

2014-01-01

The thermodynamic criteria for spontaneity and equilibrium in multireaction systems are developed and discussed. When N reactions are occurring simultaneously, it is shown that G and A will depend upon N independent reaction coordinates, ?a (a = 1,2, ..., N), in addition to T and p for G or T and V for A. The general criteria for spontaneity and…

Perturbative Out of Equilibrium Quantum Field Theory beyond the Gradient Approximation and Generalized Boltzmann Equation

NASA Astrophysics Data System (ADS)

Ozaki, H.

2004-01-01

Using the closed-time-path formalism, we construct perturbative frameworks, in terms of quasiparticle picture, for studying quasiuniform relativistic quantum field systems near equilibrium and non-equilibrium quasistationary systems. We employ the derivative expansion and take in up to the second-order term, i.e., one-order higher than the gradient approximation. After constructing self-energy resummed propagator, we formulated two kinds of mutually equivalent perturbative frameworks: The first one is formulated on the basis of the ``bare'' number density function, and the second one is formulated on the basis of ``physical'' number density function. In the course of construction of the second framework, the generalized Boltzmann equations directly come out, which describe the evolution of the system.

Computing diffusivities from particle models out of equilibrium

NASA Astrophysics Data System (ADS)

Embacher, Peter; Dirr, Nicolas; Zimmer, Johannes; Reina, Celia

2018-04-01

A new method is proposed to numerically extract the diffusivity of a (typically nonlinear) diffusion equation from underlying stochastic particle systems. The proposed strategy requires the system to be in local equilibrium and have Gaussian fluctuations but it is otherwise allowed to undergo arbitrary out-of-equilibrium evolutions. This could be potentially relevant for particle data obtained from experimental applications. The key idea underlying the method is that finite, yet large, particle systems formally obey stochastic partial differential equations of gradient flow type satisfying a fluctuation-dissipation relation. The strategy is here applied to three classic particle models, namely independent random walkers, a zero-range process and a symmetric simple exclusion process in one space dimension, to allow the comparison with analytic solutions.

Fugacity and concentration gradients in a gravity field

NASA Technical Reports Server (NTRS)

May, C. E.

1986-01-01

Equations are reviewed which show that at equilibrium fugacity and concentration gradients can exist in gravitational fields. At equilibrium, the logarithm of the ratio of the fugacities of a species at two different locations in a gravitational field is proportional to the difference in the heights of the two locations and the molecular weight of the species. An analogous relation holds for the concentration ratios in a multicomponent system. The ratio is calculated for a variety of examples. The kinetics for the general process are derived, and the time required to approach equilibrium is calculated for several systems. The following special topics are discussed: ionic solutions, polymers, multiphase systems, hydrostatic pressure, osmotic pressure, and solubility gradients in a gravity field.

A Unified Kinetics and Equilibrium Experiment: Rate Law, Activation Energy, and Equilibrium Constant for the Dissociation of Ferroin

ERIC Educational Resources Information Center

Sattar, Simeen

2011-01-01

Tris(1,10-phenanthroline)iron(II) is the basis of a suite of four experiments spanning 5 weeks. Students determine the rate law, activation energy, and equilibrium constant for the dissociation of the complex ion in acid solution and base dissociation constant for phenanthroline. The focus on one chemical system simplifies a daunting set of…

Thermodynamic versus non-equilibrium stability of palmitic acid monolayers in calcium-enriched sea spray aerosol proxy systems.

PubMed

Wellen Rudd, Bethany A; Vidalis, Andrew S; Allen, Heather C

2018-04-16

Of the major cations in seawater (Na+, Mg2+, Ca2+, K+), Ca2+ is found to be the most enriched in fine sea spray aerosols (SSA). In this work, we investigate the binding of Ca2+ to the carboxylic acid headgroup of palmitic acid (PA), a marine-abundant fatty acid, and the impact such binding has on the stability of PA monolayers in both equilibrium and non-equilibrium systems. A range of Ca2+ conditions from 10 μM to 300 mM was utilized to represent the relative concentration of Ca2+ in high and low relative humidity aerosol environments. The CO2- stretching modes of PA detected by surface-sensitive infrared reflection-absorption spectroscopy (IRRAS) reveal ionic binding motifs of the Ca2+ ion to the carboxylate group with varying degrees of hydration. Surface tensiometry was used to determine the thermodynamic equilibrium spreading pressure (ESP) of PA on the various aqueous CaCl2 subphases. Up to concentrations of 1 mM Ca2+, each system reached equilibrium, and Ca2+:PA surface complexation gave rise to a lower energy state revealed by elevated surface pressures relative to water. We show that PA films are not thermodynamically stable at marine aerosol-relevant Ca2+ concentrations ([Ca2+] ≥ 10 mM). IRRAS and vibrational sum frequency generation (VSFG) spectroscopy were used to investigate the surface presence of PA on high concentration Ca2+ aqueous subphases. Non-equilibrium relaxation (NER) experiments were also conducted and monitored by Brewster angle microscopy (BAM) to determine the effect of the Ca2+ ions on PA stability. At high surface pressures, the relaxation mechanisms of PA varied among the systems and were dependent on Ca2+ concentration.

Dynamic Data-Driven Reduced-Order Models of Macroscale Quantities for the Prediction of Equilibrium System State for Multiphase Porous Medium Systems

NASA Astrophysics Data System (ADS)

Talbot, C.; McClure, J. E.; Armstrong, R. T.; Mostaghimi, P.; Hu, Y.; Miller, C. T.

2017-12-01

Microscale simulation of multiphase flow in realistic, highly-resolved porous medium systems of a sufficient size to support macroscale evaluation is computationally demanding. Such approaches can, however, reveal the dynamic, steady, and equilibrium states of a system. We evaluate methods to utilize dynamic data to reduce the cost associated with modeling a steady or equilibrium state. We construct data-driven models using extensions to dynamic mode decomposition (DMD) and its connections to Koopman Operator Theory. DMD and its variants comprise a class of equation-free methods for dimensionality reduction of time-dependent nonlinear dynamical systems. DMD furnishes an explicit reduced representation of system states in terms of spatiotemporally varying modes with time-dependent oscillation frequencies and amplitudes. We use DMD to predict the steady and equilibrium macroscale state of a realistic two-fluid porous medium system imaged using micro-computed tomography (µCT) and simulated using the lattice Boltzmann method (LBM). We apply Koopman DMD to direct numerical simulation data resulting from simulations of multiphase fluid flow through a 1440x1440x4320 section of a full 1600x1600x5280 realization of imaged sandstone. We determine a representative set of system observables via dimensionality reduction techniques including linear and kernel principal component analysis. We demonstrate how this subset of macroscale quantities furnishes a representation of the time-evolution of the system in terms of dynamic modes, and discuss the selection of a subset of DMD modes yielding the optimal reduced model, as well as the time-dependence of the error in the predicted equilibrium value of each macroscale quantity. Finally, we describe how the above procedure, modified to incorporate methods from compressed sensing and random projection techniques, may be used in an online fashion to facilitate adaptive time-stepping and parsimonious storage of system states over time.

Budget Allocation in a Competitive Communication Spectrum Economy

NASA Astrophysics Data System (ADS)

Lin, Ming-Hua; Tsai, Jung-Fa; Ye, Yinyu

2009-12-01

This study discusses how to adjust "monetary budget" to meet each user's physical power demand, or balance all individual utilities in a competitive "spectrum market" of a communication system. In the market, multiple users share a common frequency or tone band and each of them uses the budget to purchase its own transmit power spectra (taking others as given) in maximizing its Shannon utility or pay-off function that includes the effect of interferences. A market equilibrium is a budget allocation, price spectrum, and tone power distribution that independently and simultaneously maximizes each user's utility. The equilibrium conditions of the market are formulated and analyzed, and the existence of an equilibrium is proved. Computational results and comparisons between the competitive equilibrium and Nash equilibrium solutions are also presented, which show that the competitive market equilibrium solution often provides more efficient power distribution.

Dynamics and circuit of a chaotic system with a curve of equilibrium points

NASA Astrophysics Data System (ADS)

Pham, Viet-Thanh; Volos, Christos; Kapitaniak, Tomasz; Jafari, Sajad; Wang, Xiong

2018-03-01

Although chaotic systems have been intensively studied since the 1960s, new systems with mysterious features are still of interest. A novel chaotic system including hyperbolic functions is proposed in this work. Especially, the system has an infinite number of equilibrium points. Dynamics of the system are investigated by using non-linear tools such as phase portrait, bifurcation diagram, and Lyapunov exponent. It is interesting that the system can display coexisting chaotic attractors. An electronic circuit for realising the chaotic system has been implemented. Experimental results show a good agreement with theoretical ones.

On the asymptotic stability of nonlinear mechanical switched systems

NASA Astrophysics Data System (ADS)

Platonov, A. V.

2018-05-01

Some classes of switched mechanical systems with dissipative and potential forces are considered. The case, where either dissipative or potential forces are essentially nonlinear, is studied. It is assumed that the zero equilibrium position of the system is asymptotically stable at least for one operating mode. We will look for sufficient conditions which guarantee the preservation of asymptotic stability of the equilibrium position under the switching of modes. The Lyapunov direct method is used. A Lyapunov function for considered system is constructed, which satisfies the differential inequality of special form for every operating mode. This inequality is nonlinear for the chosen mode with asymptotically stable equilibrium position, and it is linear for the rest modes. The correlations between the intervals of activity of the pointed mode and the intervals of activity of the rest modes are obtained which guarantee the required properties.

Glass Forming Ability in the Equilibrium Immiscible Ag-Ta System Studied by Molecular Dynamics Simulation and Ion Beam Mixing

NASA Astrophysics Data System (ADS)

Zhao, Man; Dai, Xiaodong; Shen, Yixiong; Liu, Baixin

2008-07-01

For the equilibrium immiscible Ag-Ta system characterized by a positive heat of formation of +23 kJ/mol, a proved realistic extended Finnis-Sinclair potential is applied to study the crystal-to-amorphous transition through molecular dynamics simulations and a glass-forming range (GFR) of the Ag-Ta system is determined to be from 10 to 80 at. % of Ta, within which a disordered state is energetically favored than its crystalline counterpart of solid solution. In experiment, the uniform amorphous phases are indeed obtained, by ion beam mixing of far-from-equilibrium, in the Ag38Ta62, Ag30Ta70 and Ag20Ta80 Ag-Ta multilayered films, which fall within the GFR and thus confirm the relevance of the calculated GFR of the system.

CFD analysis of laboratory scale phase equilibrium cell operation

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

CFD analysis of laboratory scale phase equilibrium cell operation.

PubMed

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

2017-10-01

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

Testing tidal theory for evolved stars by using red-giant binaries observed by Kepler

NASA Astrophysics Data System (ADS)

Beck, P. G.; Mathis, S.; Gallet, F.; Charbonnel, C.; Benbakoura, M.; García, R. A.; do Nascimento, J.-D.

2018-06-01

Tidal interaction governs the redistribution of angular momentum in close binary stars and planetary systems and determines the systems evolution towards the possible equilibrium state. Turbulent friction acting on the equilibrium tide in the convective envelope of low-mass stars is known to have a strong impact on this exchange of angular momentum in binaries. Moreover, theoretical modelling in recent literature as well as presented in this paper suggests that the dissipation of the dynamical tide, constituted of tidal inertial waves propagating in the convective envelope, is weak compared to the dissipation of the equilibrium tide during the red-giant phase. This prediction is confirmed when we apply the equilibrium-tide formalism developed by Zahn (1977), Verbunt & Phinney (1995), and Remus, Mathis & Zahn (2012) onto the sample of all known red-giant binaries observed by the NASA Kepler mission. Moreover, the observations are adequately explained by only invoking the equilibrium tide dissipation. Such ensemble analysis also benefits from the seismic characterisation of the oscillating components and surface rotation rates. Through asteroseismology, previous claims of the eccentricity as an evolutionary state diagnostic are discarded. This result is important for our understanding of the evolution of multiple star and planetary systems during advanced stages of stellar evolution.

An equilibrium-preserving discretization for the nonlinear Rosenbluth-Fokker-Planck operator in arbitrary multi-dimensional geometry

NASA Astrophysics Data System (ADS)

Taitano, W. T.; Chacón, L.; Simakov, A. N.

2017-06-01

The Fokker-Planck collision operator is an advection-diffusion operator which describe dynamical systems such as weakly coupled plasmas [1,2], photonics in high temperature environment [3,4], biological [5], and even social systems [6]. For plasmas in the continuum, the Fokker-Planck collision operator supports such important physical properties as conservation of number, momentum, and energy, as well as positivity. It also obeys the Boltzmann's H-theorem [7-11], i.e., the operator increases the system entropy while simultaneously driving the distribution function towards a Maxwellian. In the discrete, when these properties are not ensured, numerical simulations can either fail catastrophically or suffer from significant numerical pollution [12,13]. There is strong emphasis in the literature on developing numerical techniques to solve the Fokker-Planck equation while preserving these properties [12-24]. In this short note, we focus on the analytical equilibrium preserving property, meaning that the Fokker-Planck collision operator vanishes when acting on an analytical Maxwellian distribution function. The equilibrium preservation property is especially important, for example, when one is attempting to capture subtle transport physics. Since transport arises from small O (ɛ) corrections to the equilibrium [25] (where ɛ is a small expansion parameter), numerical truncation error present in the equilibrium solution may dominate, overwhelming transport dynamics.

Measurement of the Rheology of Crude Oil in Equilibrium with CO2 at Reservoir Conditions.

PubMed

Hu, Ruien; Crawshaw, John

2017-06-06

A rheometer system to measure the rheology of crude oil in equilibrium with carbon dioxide (CO2) at high temperatures and pressures is described. The system comprises a high-pressure rheometer which is connected to a circulation loop. The rheometer has a rotational flow-through measurement cell with two alternative geometries: coaxial cylinder and double gap. The circulation loop contains a mixer, to bring the crude oil sample into equilibrium with CO2, and a gear pump that transports the mixture from the mixer to the rheometer and recycles it back to the mixer. The CO2 and crude oil are brought to equilibrium by stirring and circulation and the rheology of the saturated mixture is measured by the rheometer. The system is used to measure the rheological properties of Zuata crude oil (and its toluene dilution) in equilibrium with CO2 at elevated pressures up to 220 bar and a temperature of 50 °C. The results show that CO2 addition changes the oil rheology significantly, initially reducing the viscosity as the CO2 pressure is increased and then increasing the viscosity above a threshold pressure. The non-Newtonian response of the crude is also seen to change with the addition of CO2.

Punctuated equilibrium as an emergent process and its modified thermodynamic characterization.

PubMed

Wosniack, M E; da Luz, M G E; Schulman, L S

2017-01-07

We address evolutionary dynamics and consider under which conditions the ecosystem interaction network allows punctuated equilibrium (i.e., alternation between hectic and quasi-stable phases). We focus on the links connecting various species and on the strength and sign of those links. For this study we consider the Tangled Nature model, which allows considerable flexibility and plasticity in the analysis of interspecies interactions. We find that it is necessary to have a proper balance of connectivity and interaction intensities so as to establish the kind of mutual cooperation and competition found in nature. It suggests evolutionary punctuated equilibrium as an emergent process, thus displaying features of complex systems. To explicitly demonstrate this fact we consider an extended form of thermodynamics, defining (for the present context) relevant out-of-equilibrium "collective" functions. We then show how to characterize the punctuated equilibrium through entropy-like and free energy-like quantities. Finally, from a close analogy to thermodynamic systems, we propose a protocol similar to simulated annealing. It is based on controlling the species' rate of mutation during the hectic periods, in this way enhancing the exploration of the genome space (similar to the known behavior of bacteria in stressful environments). This allows the system to more rapidly converge to long-duration quasi-stable phases. Copyright © 2016 Elsevier Ltd. All rights reserved.

Geometry and symmetry in non-equilibrium thermodynamic systems

NASA Astrophysics Data System (ADS)

Sonnino, Giorgio

2017-06-01

The ultimate aim of this series of works is to establish the closure equations, valid for thermodynamic systems out from the Onsager region, and to describe the geometry and symmetry in thermodynamic systems far from equilibrium. Geometry of a non-equilibrium thermodynamic system is constructed by taking into account the second law of thermodynamics and by imposing the validity of the Glansdorff-Prigogine Universal Criterion of Evolution. These two constraints allow introducing the metrics and the affine connection of the Space of the Thermodynamic Forces, respectively. The Lie group associated to the nonlinear Thermodynamic Coordinate Transformations (TCT) leaving invariant both the entropy production σ and the Glansdorff-Prigogine dissipative quantity P, is also described. The invariance under TCT leads to the formulation of the Thermodynamic Covariance Principle (TCP): The nonlinear closure equations, i.e. the flux-force relations, must be covariant under TCT. In other terms, the fundamental laws of thermodynamics should be manifestly covariant under transformations between the admissible thermodynamic forces (i.e. under TCT). The symmetry properties of a physical system are intimately related to the conservation laws characterizing the thermodynamic system. Noether's theorem gives a precise description of this relation. The macroscopic theory for closure relations, based on this geometrical description and subject to the TCP, is referred to as the Thermodynamic Field Theory (TFT). This theory ensures the validity of the fundamental theorems for systems far from equilibrium.

Topological nature of the inertiality of a nonequilibrium system far from equilibrium

NASA Astrophysics Data System (ADS)

Saikhanov, M. B.

2017-04-01

We consider inertial and topological properties of a nonequilibrium system far from the equilibrium. We show that from the topological standpoint, the layered structure of the energy levels of a nonequilibrium system leads to the concept of connectivity. We state an assumption on the key role of the dimension of the hypersurface of the full entropy production in the study of the inertiality of an irreversible process in a nonequilibrium system including in the region of unstable states.

An analytical study of the dual mass mechanical system stability

NASA Astrophysics Data System (ADS)

Nikolov, Svetoslav; Sinapov, Petko; Kralov, Ivan; Ignatov, Ignat

2011-12-01

In this paper an autonomous, nonlinear model of five ordinary differential equations modeling the motion of a dual mass mechanical system with universal joint is studied. The model is investigated qualitatively. On the base of the stability analysis performed, we obtain that the system is: i) in an equilibrium state, or ii) in a structurally unstable behavior when equilibrium states disappear. In case (i) the system is in a normal technical condition and in case (ii) hard break-downs take place.

Theory of many-body radiative heat transfer without the constraint of reciprocity

NASA Astrophysics Data System (ADS)

Zhu, Linxiao; Guo, Yu; Fan, Shanhui

2018-03-01

Using a self-consistent scattered field approach based on fluctuational electrodynamics, we develop compact formulas for radiative heat transfer in many-body systems without the constraint of reciprocity. The formulas allow for efficient numerical calculation for a system consisting of a large number of bodies, and are in principle exact. As a demonstration, for a nonreciprocal many-body system, we investigate persistent heat current at thermal equilibrium and directional heat transfer when the system is away from thermal equilibrium.

Introduction

NASA Astrophysics Data System (ADS)

Cohen, E. G. D.

Lecture notes are organized around the key word dissipation, while focusing on a presentation of modern theoretical developments in the study of irreversible phenomena. A broad cross-disciplinary perspective towards non-equilibrium statistical mechanics is backed by the general theory of nonlinear and complex dynamical systems. The classical-quantum intertwine and semiclassical dissipative borderline issue (decoherence, "classical out of quantum") are here included . Special emphasis is put on links between the theory of classical and quantum dynamical systems (temporal disorder, dynamical chaos and transport processes) with central problems of non-equilibrium statistical mechanics like e.g. the connection between dynamics and thermodynamics, relaxation towards equilibrium states and mechanisms capable to drive and next maintain the physical system far from equilibrium, in a non-equilibrium steady (stationary) state. The notion of an equilibrium state - towards which a system naturally evolves if left undisturbed - is a fundamental concept of equilibrium statistical mechanics. Taken as a primitive point of reference that allows to give an unambiguous status to near equilibrium and far from equilibrium systems, together with the dynamical notion of a relaxation (decay) towards a prescribed asymptotic invariant measure or probability distribution (properties of ergodicity and mixing are implicit). A related issue is to keep under control the process of driving a physical system away from an initial state of equilibrium and either keeping it in another (non-equilibrium) steady state or allowing to restore the initial data (return back, relax). To this end various models of environment (heat bath, reservoir, thermostat, measuring instrument etc.), and the environment - system coupling are analyzed. The central theme of the book is the dynamics of dissipation and various mechanisms responsible for the irreversible behaviour (transport properties) of open systems on classical and quantum levels of description. A distinguishing feature of these lecture notes is that microscopic foundations of irreversibility are investigated basically in terms of "small" systems, when the "system" and/or "environment" may have a finite (and small) number of degrees of freedom and may be bounded. This is to be contrasted with the casual understanding of statistical mechanics which is regarded to refer to systems with a very large number of degrees of freedom. In fact, it is commonly accepted that the accumulation of effects due to many (range of the Avogadro number) particles is required for statistical mechanics reasoning. Albeit those large numbers are not at all sufficient for transport properties. A helpful hint towards this conceptual turnover comes from the observation that for chaotic dynamical systems the random time evolution proves to be compatible with the underlying purely deterministic laws of motion. Chaotic features of the classical dynamics already appear in systems with two degrees of freedom and such systems need to be described in statistical terms, if we wish to quantify the dynamics of relaxation towards an invariant ergodic measure. The relaxation towards equilibrium finds a statistical description through an analysis of statistical ensembles. This entails an extension of the range of validity of statistical mechanics to small classical systems. On the other hand, the dynamics of fluctuations in macroscopic dissipative systems (due to their molecular composition and thermal mobility) may render a characterization of such systems as being chaotic. That motivates attempts of understanding the role of microscopic chaos and various "chaotic hypotheses" - dynamical systems approach is being pushed down to the level of atoms, molecules and complex matter constituents, whose natural substitute are low-dimensional model subsystems (encompassing as well the mesoscopic "quantum chaos") - in non-equilibrium transport phenomena. On the way a number of questions is addressed like e.g.: is there, or what is the nature of a connection between chaos (modern theory of dynamical systems) and irreversible thermodynamics; can really quantum chaos explain some peculiar features of quantum transport? The answer in both cases is positive, modulo a careful discrimination between viewing the dynamical chaos as a necessary or sufficient basis for irreversibility. In those dynamical contexts, another key term dynamical semigroups refers to major technical tools appropriate for the "dissipative mathematics", modelling irreversible behaviour on the classical and quantum levels of description. Dynamical systems theory and "quantum chaos" research involve both a high level of mathematical sophistication and heavy computer "experimentation". One of the present volume specific flavors is a tutorial access to quite advanced mathematical tools. They gradually penetrate the classical and quantum dynamical semigroup description, while culminating in the noncommutative Brillouin zone construction as a prerequisite to understand transport in aperiodic solids. Lecture notes are structured into chapters to give a better insight into major conceptual streamlines. Chapter I is devoted to a discussion of non-equilibrium steady states and, through so-called chaotic hypothesis combined with suitable fluctuation theorems, elucidates the role of Sinai-Ruelle-Bowen distribution in both equilibrium and non-equilibrium statistical physics frameworks (E. G. D. Cohen). Links between dynamics and statistics (Boltzmann versus Tsallis) are also discussed. Fluctuation relations and a survey of deterministic thermostats are given in the context of non-equilibrium steady states of fluids (L. Rondoni). Response of systems driven far from equilibrium is analyzed on the basis of a central assertion about the existence of the statistical representation in terms of an ensemble of dynamical realizations of the driving process. Non-equilibrium work relation is deduced for irreversible processes (C. Jarzynski). The survey of non-equilibrium steady states in statistical mechanics of classical and quantum systems employs heat bath models and the random matrix theory input. The quantum heat bath analysis and derivation of fluctuation-dissipation theorems is performed by means of the influence functional technique adopted to solve quantum master equations (D. Kusnezov). Chapter II deals with an issue of relaxation and its dynamical theory in both classical and quantum contexts. Pollicott-Ruelle resonance background for the exponential decay scenario is discussed for irreversible processes of diffusion in the Lorentz gas and multibaker models (P. Gaspard). The Pollicott-Ruelle theory reappears as a major inspiration in the survey of the behaviour of ensembles of chaotic systems, with a focus on model systems for which no rigorous results concerning the exponential decay of correlations in time is available (S. Fishman). The observation, that non-equilibrium transport processes in simple classical chaotic systems can be described in terms of fractal structures developing in the system phase space, links their formation and properties with the entropy production in the course of diffusion processes displaying a low dimensional deterministic (chaotic) origin (J. R. Dorfman). Chapter III offers an introduction to the theory of dynamical semigroups. Asymptotic properties of Markov operators and Markov semigroups acting in the set of probability densities (statistical ensemble notion is implicit) are analyzed. Ergodicity, mixing, strong (complete) mixing and sweeping are discussed in the familiar setting of "noise, chaos and fractals" (R. Rudnicki). The next step comprises a passage to quantum dynamical semigroups and completely positive dynamical maps, with an ultimate goal to introduce a consistent framework for the analysis of irreversible phenomena in open quantum systems, where dissipation and decoherence are crucial concepts (R. Alicki). Friction and damping in classical and quantum mechanics of finite dissipative systems is analyzed by means of Markovian quantum semigroups with special emphasis on the issue of complete positivity (M. Fannes). Specific two-level model systems of elementary particle physics (kaons) and rudiments of neutron interferometry are employed to elucidate a distinction between positivity and complete positivity (F. Benatti). Quantization of dynamics of stochastic models related to equilibrium Gibbs states results in dynamical maps which form quantum stochastic dynamical semigroups (W. A. Majewski). Chapter IV addresses diverse but deeply interrelated features of driven chaotic (mesoscopic) classical and quantum systems, their dissipative properties, notions of quantum irreversibility, entanglement, dephasing and decoherence. A survey of non-perturbative quantum effects for open quantum systems is concluded by outlining the discrepancies between random matrix theory and non-perturbative semiclassical predictions (D. Cohen). As a useful supplement to the subject of bounded open systems, methods of quantum state control in a cavity (coherent versus incoherent dynamics and dissipation) are described for low dimensional quantum systems (A. Buchleitner). The dynamics of open quantum systems can be alternatively described by means of non-Markovian stochastic Schrödinger equation, jointly for an open system and its environment, which moves us beyond the Linblad evolution scenario of Markovian dynamical semigroups. The quantum Brownian motion is considered (W. Strunz) . Chapter V enforces a conceptual transition 'from "small" to "large" systems with emphasis on irreversible thermodynamics of quantum transport. Typical features of the statistical mechanics of infinitely extended systems and the dynamical (small) systems approach are described by means of representative examples of relaxation towards asymptotic steady states: quantum one-dimensional lattice conductor and an open multibaker map (S. Tasaki). Dissipative transport in aperiodic solids is reviewed by invoking methods on noncommutative geometry. The anomalous Drude formula is derived. The occurence of quantum chaos is discussed together with its main consequences (J. Bellissard). The chapter is concluded by a survey of scaling limits of the N-body Schrödinger quantum dynamics, where classical evolution equations of irreversible statistical mechanics (linear Boltzmann, Hartree, Vlasov) emerge "out of quantum". In particular, a scaling limit of one body quantum dynamics with impurities (static random potential) and that of quantum dynamics with weakly coupled phonons are shown to yield the linear Boltzmann equation (L. Erdös). Various interrelations between chapters and individual lectures, plus a detailed fine-tuned information about the subject matter coverage of the volume, can be recovered by examining an extensive index.

Computer simulation of surface and film processes

NASA Technical Reports Server (NTRS)

Tiller, W. A.

1981-01-01

A molecular dynamics technique based upon Lennard-Jones type pair interactions is used to investigate time-dependent as well as equilibrium properties. The case study deals with systems containing Si and O atoms. In this case a more involved potential energy function (PEF) is employed and the system is simulated via a Monte-Carlo procedure. This furnishes the equilibrium properties of the system at its interfaces and surfaces as well as in the bulk.

Electrochemical Transfer of S Between Molten Steel and Molten Slag

NASA Astrophysics Data System (ADS)

Kim, Dong-Hyun; Kim, Wook; Kang, Youn-Bae

2018-06-01

S transfer between molten steel and molten slag was investigated in view of the electrochemical character of S transfer. C-saturated molten steel containing S was allowed to react with CaO-SiO2-Al2O3-MgO slag at 1673 K (1400 °C) until the two phases arrive at a chemical equilibrium. The application of an electric field of constant current through graphite electrodes lowered the S content in the molten steel below its chemical equilibrium level, and the system arrived at a new equilibrium level (electrochemical equilibrium). However, subsequent shutting off of the electric field did not lead to the system reverting to the original chemical equilibrium: reversion of S was observed but to a limited extent. The application of an electric field of opposite direction or flowing of CO gas allowed significant reversion of S. Side reactions (decomposition of oxide components) were observed, and these were considered to be coupled to the transfer of S. An electrochemical reaction mechanism was proposed based on the experimental observations found in the present study.

Spread of Ebola disease with susceptible exposed infected isolated recovered (SEIIhR) model

NASA Astrophysics Data System (ADS)

Azizah, Afina; Widyaningsih, Purnami; Retno Sari Saputro, Dewi

2017-06-01

Ebola is a deadly infectious disease and has caused an epidemic on several countries in West Africa. Mathematical modeling to study the spread of Ebola disease has been developed, including through models susceptible infected removed (SIR) and susceptible exposed infected removed (SEIR). Furthermore, susceptible exposed infected isolated recovered (SEIIhR) model has been derived. The aims of this research are to derive SEIIhR model for Ebola disease, to determine the patterns of its spread, to determine the equilibrium point and stability of the equilibrium point using phase plane analysis, and also to apply the SEIIhR model on Ebola epidemic in Sierra Leone in 2014. The SEIIhR model is a differential equation system. Pattern of ebola disease spread with SEIIhR model is solution of the differential equation system. The equilibrium point of SEIIhR model is unique and it is a disease-free equilibrium point that stable. Application of the model is based on the data Ebola epidemic in Sierra Leone. The free-disease equilibrium point (Se; Ee; Ie; Ihe; Re )=(5743865, 0, 0, 0, 0) is stable.

Statistical effects related to low numbers of reacting molecules analyzed for a reversible association reaction A + B = C in ideally dispersed systems: An apparent violation of the law of mass action

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szymanski, R., E-mail: rszymans@cbmm.lodz.pl; Sosnowski, S.; Maślanka, Ł.

2016-03-28

Theoretical analysis and computer simulations (Monte Carlo and numerical integration of differential equations) show that the statistical effect of a small number of reacting molecules depends on a way the molecules are distributed among the small volume nano-reactors (droplets in this study). A simple reversible association A + B = C was chosen as a model reaction, enabling to observe both thermodynamic (apparent equilibrium constant) and kinetic effects of a small number of reactant molecules. When substrates are distributed uniformly among droplets, all containing the same equal number of substrate molecules, the apparent equilibrium constant of the association is highermore » than the chemical one (observed in a macroscopic—large volume system). The average rate of the association, being initially independent of the numbers of molecules, becomes (at higher conversions) higher than that in a macroscopic system: the lower the number of substrate molecules in a droplet, the higher is the rate. This results in the correspondingly higher apparent equilibrium constant. A quite opposite behavior is observed when reactant molecules are distributed randomly among droplets: the apparent association rate and equilibrium constants are lower than those observed in large volume systems, being the lower, the lower is the average number of reacting molecules in a droplet. The random distribution of reactant molecules corresponds to ideal (equal sizes of droplets) dispersing of a reaction mixture. Our simulations have shown that when the equilibrated large volume system is dispersed, the resulting droplet system is already at equilibrium and no changes of proportions of droplets differing in reactant compositions can be observed upon prolongation of the reaction time.« less

A real time study of the human equilibrium using an instrumented insole with 3 pressure sensors.

PubMed

Abou Ghaida, Hussein; Mottet, Serge; Goujon, Jean-Marc

2014-01-01

The present work deals with the study of the human equilibrium using an ambulatory e-health system. One of the point on which we focus is the fall risk, when losing equilibrium control. A specific postural learning model is presented, and an ambulatory instrumented insole is developed using 3 pressures sensors per foot, in order to determine the real-time displacement and the velocity of the centre of pressure (CoP). The increase of these parameters signals a loss of physiological sensation, usually of vision or of the inner ear. The results are compared to those obtained from classical more complex systems.

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

PubMed

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

2005-06-29

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.

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

NASA Astrophysics Data System (ADS)

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

2005-06-01

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.

Imbalance detection in a manufacturing system: An agent-based model usage

NASA Astrophysics Data System (ADS)

Shevchuk, G. K.; Zvereva, O. M.; Medvedev, M. A.

2017-11-01

This paper delivers the results of the research work targeted at communications in a manufacturing system. A computer agent-based model which simulates manufacturing system functioning has been engineered. The system lifecycle consists of two recursively repeated stages: a communication stage and a production stage. Model data sets were estimated with the static Leontief's equilibrium equation usage. In experiments relationships between the manufacturing system lifecycle time and conditions of equilibrium violations have been identified. The research results are to be used to propose violation negative influence compensation methods.

Development of a Dirigible Bomb

DTIC Science & Technology

1943-04-15

X - ¥ control for all future high-angle dirigible bombs in spite of the instrumental complications involved. /. two gyro system consisting of t...ts found thet the bomb wos in roll equilibrium £.t aero roll orientetion . Moreover, these roll equilibrium positions ire stt-ble ss indicated by...tirflow giving rise to voll torques in the seme direction fcs roll dis- placements from the «ero orientetion , the roll equilibrium found for equel pitch

Equilibrium points, stability and numerical solutions of fractional-order predator-prey and rabies models

NASA Astrophysics Data System (ADS)

Ahmed, E.; El-Sayed, A. M. A.; El-Saka, H. A. A.

2007-01-01

In this paper we are concerned with the fractional-order predator-prey model and the fractional-order rabies model. Existence and uniqueness of solutions are proved. The stability of equilibrium points are studied. Numerical solutions of these models are given. An example is given where the equilibrium point is a centre for the integer order system but locally asymptotically stable for its fractional-order counterpart.

Spontaneity and Equilibrium: Why "?G < 0 Denotes a Spontaneous Process" and "?G = 0 Means the System Is at Equilibrium" Are Incorrect

ERIC Educational Resources Information Center

Raff, Lionel M.

2014-01-01

The fundamental criteria for chemical reactions to be spontaneous in a given direction are generally incorrectly stated as ?G < 0 or ?A < 0 in most introductory chemistry textbooks and even in some more advanced texts. Similarly, the criteria for equilibrium are also misstated as being ?G = 0 or ?A = 0. Following a brief review of the…

Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.

PubMed

Miranda-Quintana, Ramón Alain; Chattaraj, Pratim K; Ayers, Paul W

2017-09-28

We analyze the minimum electrophilicity principle of conceptual density functional theory using the framework of the finite temperature grand canonical ensemble. We provide support for this principle, both for the cases of systems evolving from a non-equilibrium to an equilibrium state and for the change from one equilibrium state to another. In doing so, we clearly delineate the cases where this principle can, or cannot, be used.

Understanding how biodiversity unfolds through time under neutral theory.

PubMed

Missa, Olivier; Dytham, Calvin; Morlon, Hélène

2016-04-05

Theoretical predictions for biodiversity patterns are typically derived under the assumption that ecological systems have reached a dynamic equilibrium. Yet, there is increasing evidence that various aspects of ecological systems, including (but not limited to) species richness, are not at equilibrium. Here, we use simulations to analyse how biodiversity patterns unfold through time. In particular, we focus on the relative time required for various biodiversity patterns (macroecological or phylogenetic) to reach equilibrium. We simulate spatially explicit metacommunities according to the Neutral Theory of Biodiversity (NTB) under three modes of speciation, which differ in how evenly a parent species is split between its two daughter species. We find that species richness stabilizes first, followed by species area relationships (SAR) and finally species abundance distributions (SAD). The difference in timing of equilibrium between these different macroecological patterns is the largest when the split of individuals between sibling species at speciation is the most uneven. Phylogenetic patterns of biodiversity take even longer to stabilize (tens to hundreds of times longer than species richness) so that equilibrium predictions from neutral theory for these patterns are unlikely to be relevant. Our results suggest that it may be unwise to assume that biodiversity patterns are at equilibrium and provide a first step in studying how these patterns unfold through time. © 2016 The Author(s).

Understanding how biodiversity unfolds through time under neutral theory

PubMed Central

2016-01-01

Theoretical predictions for biodiversity patterns are typically derived under the assumption that ecological systems have reached a dynamic equilibrium. Yet, there is increasing evidence that various aspects of ecological systems, including (but not limited to) species richness, are not at equilibrium. Here, we use simulations to analyse how biodiversity patterns unfold through time. In particular, we focus on the relative time required for various biodiversity patterns (macroecological or phylogenetic) to reach equilibrium. We simulate spatially explicit metacommunities according to the Neutral Theory of Biodiversity (NTB) under three modes of speciation, which differ in how evenly a parent species is split between its two daughter species. We find that species richness stabilizes first, followed by species area relationships (SAR) and finally species abundance distributions (SAD). The difference in timing of equilibrium between these different macroecological patterns is the largest when the split of individuals between sibling species at speciation is the most uneven. Phylogenetic patterns of biodiversity take even longer to stabilize (tens to hundreds of times longer than species richness) so that equilibrium predictions from neutral theory for these patterns are unlikely to be relevant. Our results suggest that it may be unwise to assume that biodiversity patterns are at equilibrium and provide a first step in studying how these patterns unfold through time. PMID:26977066

A Simple System for Observing Dynamic Phase Equilibrium via an Inquiry-Based Laboratory or Demonstration

ERIC Educational Resources Information Center

Cloonan, Carrie A.; Andrew, Julie A.; Nichol, Carolyn A.; Hutchinson, John S.

2011-01-01

This article describes an activity that can be used as an inquiry-based laboratory or demonstration for either high school or undergraduate chemistry students to provide a basis for understanding both vapor pressure and the concept of dynamic phase equilibrium. The activity includes a simple setup to create a closed system of only water liquid and…

Stochastic approach to equilibrium and nonequilibrium thermodynamics.

PubMed

Tomé, Tânia; de Oliveira, Mário J

2015-04-01

We develop the stochastic approach to thermodynamics based on stochastic dynamics, which can be discrete (master equation) and continuous (Fokker-Planck equation), and on two assumptions concerning entropy. The first is the definition of entropy itself and the second the definition of entropy production rate, which is non-negative and vanishes in thermodynamic equilibrium. Based on these assumptions, we study interacting systems with many degrees of freedom in equilibrium or out of thermodynamic equilibrium and how the macroscopic laws are derived from the stochastic dynamics. These studies include the quasiequilibrium processes; the convexity of the equilibrium surface; the monotonic time behavior of thermodynamic potentials, including entropy; the bilinear form of the entropy production rate; the Onsager coefficients and reciprocal relations; and the nonequilibrium steady states of chemical reactions.

Dynamical behaviors of inter-out-of-equilibrium state intervals in Korean futures exchange markets

NASA Astrophysics Data System (ADS)

Lim, Gyuchang; Kim, SooYong; Kim, Kyungsik; Lee, Dong-In; Scalas, Enrico

2008-05-01

A recently discovered feature of financial markets, the two-phase phenomenon, is utilized to categorize a financial time series into two phases, namely equilibrium and out-of-equilibrium states. For out-of-equilibrium states, we analyze the time intervals at which the state is revisited. The power-law distribution of inter-out-of-equilibrium state intervals is shown and we present an analogy with discrete-time heat bath dynamics, similar to random Ising systems. In the mean-field approximation, this model reduces to a one-dimensional multiplicative process. By varying global and local model parameters, the relevance between volatilities in financial markets and the interaction strengths between agents in the Ising model are investigated and discussed.

System-state and operating condition sensitive control method and apparatus for electric power delivery systems

NASA Technical Reports Server (NTRS)

Burns, III, William Wesley (Inventor); Wilson, Thomas George (Inventor)

1978-01-01

This invention provides a method and apparatus for determining a precise switching sequence for the power switching elements of electric power delivery systems of the on-off switching type and which enables extremely fast transient response, precise regulation and highly stable operation. The control utilizes the values of the power delivery system power handling network components, a desired output characteristic, a system timing parameter, and the externally imposed operating conditions to determine where steady state operations should be in order to yield desired output characteristics for the given system specifications. The actual state of the power delivery system is continuously monitored and compared to a state-space boundary which is derived from the desired equilibrium condition, and from the information obtained from this comparison, the system is moved to the desired equilibrium condition in one cycle of switching control. Since the controller continuously monitors the power delivery system's externally imposed operating conditions, a change in the conditions is immediately sensed and a new equilibrium condition is determined and achieved, again in a single cycle of switching control.

The Stability of Tidal Equilibrium for Hierarchical Star-Planet-Moon Systems

NASA Astrophysics Data System (ADS)

Adams, Fred C.

2018-04-01

Motivated by the current search for exomoons, this talk considers the stability of tidal equilibrium for hierarchical three-body systems containing a star, a planet, and a moon. In this treatment, the energy and angular momentum budgets include contributions from the planetary orbit, lunar orbit, stellar spin, planetary spin, and lunar spin. The goal is to determine the optimized energy state of the system subject to the constraint of constant angular momentum. Due to the lack of a closed form solution for the full three-body problem, however, we must use use an approximate description of the orbits. We first consider the Keplerian limit and find that the critical energy states are saddle points, rather than minima, so that these hierarchical systems have no stable tidal equilibrium states. We then generalize the calculation so that the lunar orbit is described by a time-averaged version of the circular restricted three-body problem. In this latter case, the critical energy state is a shallow minimum, so that a tidal equilibrium state exists. In both cases, however, the lunar orbit for the critical point lies outside the boundary (roughly half the Hill radius) where (previous) numerical simulations indicate dynamical instability.

Vapor-liquid equilibrium thermodynamics of N2 + CH4 - Model and Titan applications

NASA Technical Reports Server (NTRS)

Thompson, W. R.; Zollweg, John A.; Gabis, David H.

1992-01-01

A thermodynamic model is presented for vapor-liquid equilibrium in the N2 + CH4 system, which is implicated in calculations of the Titan tropospheric clouds' vapor-liquid equilibrium thermodynamics. This model imposes constraints on the consistency of experimental equilibrium data, and embodies temperature effects by encompassing enthalpy data; it readily calculates the saturation criteria, condensate composition, and latent heat for a given pressure-temperature profile of the Titan atmosphere. The N2 content of condensate is about half of that computed from Raoult's law, and about 30 percent greater than that computed from Henry's law.

Reprint of : Scattering theory approach to bosonization of non-equilibrium mesoscopic systems

NASA Astrophysics Data System (ADS)

Sukhorukov, Eugene V.

2016-08-01

Between many prominent contributions of Markus Büttiker to mesoscopic physics, the scattering theory approach to the electron transport and noise stands out for its elegance, simplicity, universality, and popularity between theorists working in this field. It offers an efficient way to theoretically investigate open electron systems far from equilibrium. However, this method is limited to situations where interactions between electrons can be ignored, or considered perturbatively. Fortunately, this is the case in a broad class of metallic systems, which are commonly described by the Fermi liquid theory. Yet, there exist another broad class of electron systems of reduced dimensionality, the so-called Tomonaga-Luttinger liquids, where interactions are effectively strong and cannot be neglected even at low energies. Nevertheless, strong interactions can be accounted exactly using the bosonization technique, which utilizes the free-bosonic character of collective excitations in these systems. In the present work, we use this fact in order to develop the scattering theory approach to the bosonization of open quasi-one dimensional electron systems far from equilibrium.

Scattering theory approach to bosonization of non-equilibrium mesoscopic systems

NASA Astrophysics Data System (ADS)

Sukhorukov, Eugene V.

2016-03-01

Between many prominent contributions of Markus Büttiker to mesoscopic physics, the scattering theory approach to the electron transport and noise stands out for its elegance, simplicity, universality, and popularity between theorists working in this field. It offers an efficient way to theoretically investigate open electron systems far from equilibrium. However, this method is limited to situations where interactions between electrons can be ignored, or considered perturbatively. Fortunately, this is the case in a broad class of metallic systems, which are commonly described by the Fermi liquid theory. Yet, there exist another broad class of electron systems of reduced dimensionality, the so-called Tomonaga-Luttinger liquids, where interactions are effectively strong and cannot be neglected even at low energies. Nevertheless, strong interactions can be accounted exactly using the bosonization technique, which utilizes the free-bosonic character of collective excitations in these systems. In the present work, we use this fact in order to develop the scattering theory approach to the bosonization of open quasi-one dimensional electron systems far from equilibrium.

Equilibrium control of nonlinear verticum-type systems, applied to integrated pest control.

PubMed

Molnár, S; Gámez, M; López, I; Cabello, T

2013-08-01

Linear verticum-type control and observation systems have been introduced for modelling certain industrial systems, consisting of subsystems, vertically connected by certain state variables. Recently the concept of verticum-type observation systems and the corresponding observability condition have been extended by the authors to the nonlinear case. In the present paper the general concept of a nonlinear verticum-type control system is introduced, and a sufficient condition for local controllability to equilibrium is obtained. In addition to a usual linearization, the basic idea is a decomposition of the control of the whole system into the control of the subsystems. Starting from the integrated pest control model of Rafikov and Limeira (2012) and Rafikov et al. (2012), a nonlinear verticum-type model has been set up an equilibrium control is obtained. Furthermore, a corresponding bioeconomical problem is solved minimizing the total cost of integrated pest control (combining chemical control with a biological one). Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Microcanonical and resource-theoretic derivations of the thermal state of a quantum system with noncommuting charges

PubMed Central

Yunger Halpern, Nicole; Faist, Philippe; Oppenheim, Jonathan; Winter, Andreas

2016-01-01

The grand canonical ensemble lies at the core of quantum and classical statistical mechanics. A small system thermalizes to this ensemble while exchanging heat and particles with a bath. A quantum system may exchange quantities represented by operators that fail to commute. Whether such a system thermalizes and what form the thermal state has are questions about truly quantum thermodynamics. Here we investigate this thermal state from three perspectives. First, we introduce an approximate microcanonical ensemble. If this ensemble characterizes the system-and-bath composite, tracing out the bath yields the system's thermal state. This state is expected to be the equilibrium point, we argue, of typical dynamics. Finally, we define a resource-theory model for thermodynamic exchanges of noncommuting observables. Complete passivity—the inability to extract work from equilibrium states—implies the thermal state's form, too. Our work opens new avenues into equilibrium in the presence of quantum noncommutation. PMID:27384494

Boolean decision problems with competing interactions on scale-free networks: Equilibrium and nonequilibrium behavior in an external bias

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Andresen, Juan Carlos; Moore, M. A.; Katzgraber, Helmut G.

2014-02-01

We study the equilibrium and nonequilibrium properties of Boolean decision problems with competing interactions on scale-free networks in an external bias (magnetic field). Previous studies at zero field have shown a remarkable equilibrium stability of Boolean variables (Ising spins) with competing interactions (spin glasses) on scale-free networks. When the exponent that describes the power-law decay of the connectivity of the network is strictly larger than 3, the system undergoes a spin-glass transition. However, when the exponent is equal to or less than 3, the glass phase is stable for all temperatures. First, we perform finite-temperature Monte Carlo simulations in a field to test the robustness of the spin-glass phase and show that the system has a spin-glass phase in a field, i.e., exhibits a de Almeida-Thouless line. Furthermore, we study avalanche distributions when the system is driven by a field at zero temperature to test if the system displays self-organized criticality. Numerical results suggest that avalanches (damage) can spread across the whole system with nonzero probability when the decay exponent of the interaction degree is less than or equal to 2, i.e., that Boolean decision problems on scale-free networks with competing interactions can be fragile when not in thermal equilibrium.

Mapping two-dimensional polar active fluids to two-dimensional soap and one-dimensional sandblasting

NASA Astrophysics Data System (ADS)

Chen, Leiming; Lee, Chiu Fan; Toner, John

2016-07-01

Active fluids and growing interfaces are two well-studied but very different non-equilibrium systems. Each exhibits non-equilibrium behaviour distinct from that of their equilibrium counterparts. Here we demonstrate a surprising connection between these two: the ordered phase of incompressible polar active fluids in two spatial dimensions without momentum conservation, and growing one-dimensional interfaces (that is, the 1+1-dimensional Kardar-Parisi-Zhang equation), in fact belong to the same universality class. This universality class also includes two equilibrium systems: two-dimensional smectic liquid crystals, and a peculiar kind of constrained two-dimensional ferromagnet. We use these connections to show that two-dimensional incompressible flocks are robust against fluctuations, and exhibit universal long-ranged, anisotropic spatio-temporal correlations of those fluctuations. We also thereby determine the exact values of the anisotropy exponent ζ and the roughness exponents χx,y that characterize these correlations.

Grain formation in astronomical systems: A critical review of condensation processes

NASA Technical Reports Server (NTRS)

Donn, B.

1978-01-01

An analysis is presented of the assumption and the applicability of the three theoretical methods for calculating condensations in cosmic clouds where no pre-existing nuclei exist. The three procedures are: thermodynamic equilibrium calculations, nucleation theory, and a kinetic treatment which would take into account the characteristics of each individual collision. Thermodynamics provide detailed results on the composition temperature and composition of the condensate provided the system attains equilibrium. Because of the cosmic abundance mixture of elements, large supersaturations in some cases and low pressures, equilibrium is not expected in astronomical clouds. Nucleation theory, a combination of thermodynamics and kinetics, has the limitations of each scheme. Kinetics, not requiring equilibrium, avoids nearly all the thermodynamics difficulties but requires detailed knowledge of many reactions which thermodynamics avoids. It appears to be the only valid way to treat grain formation in space. A review of experimental studies is given.

Mapping two-dimensional polar active fluids to two-dimensional soap and one-dimensional sandblasting.

PubMed

Chen, Leiming; Lee, Chiu Fan; Toner, John

2016-07-25

Active fluids and growing interfaces are two well-studied but very different non-equilibrium systems. Each exhibits non-equilibrium behaviour distinct from that of their equilibrium counterparts. Here we demonstrate a surprising connection between these two: the ordered phase of incompressible polar active fluids in two spatial dimensions without momentum conservation, and growing one-dimensional interfaces (that is, the 1+1-dimensional Kardar-Parisi-Zhang equation), in fact belong to the same universality class. This universality class also includes two equilibrium systems: two-dimensional smectic liquid crystals, and a peculiar kind of constrained two-dimensional ferromagnet. We use these connections to show that two-dimensional incompressible flocks are robust against fluctuations, and exhibit universal long-ranged, anisotropic spatio-temporal correlations of those fluctuations. We also thereby determine the exact values of the anisotropy exponent ζ and the roughness exponents χx,y that characterize these correlations.

Einstein's osmotic equilibrium of colloidal suspensions in conservative force fields

NASA Astrophysics Data System (ADS)

Fu, Jinxin; Ou-Yang, H. Daniel

2014-09-01

Predicted by Einstein in his 1905 paper on Brownian motion, colloidal particles in suspension reach osmotic equilibrium under gravity. The idea was demonstrated by J.B. Perrin to win Nobel Prize in Physics in 1926. We show Einstein's equation for osmotic equilibrium can be applied to colloids in a conservative force field generated by optical gradient forces. We measure the osmotic equation of state of 100nm Polystyrene latex particles in the presence of KCl salt and PEG polymer. We also obtain the osmotic compressibility, which is important for determining colloidal stability and the internal chemical potential, which is useful for predicting the phase transition of colloidal systems. This generalization allows for the use of any conservative force fields for systems ranging from colloidal systems to macromolecular solutions.

Acceleration of Convergence to Equilibrium in Markov Chains by Breaking Detailed Balance

NASA Astrophysics Data System (ADS)

Kaiser, Marcus; Jack, Robert L.; Zimmer, Johannes

2017-07-01

We analyse and interpret the effects of breaking detailed balance on the convergence to equilibrium of conservative interacting particle systems and their hydrodynamic scaling limits. For finite systems of interacting particles, we review existing results showing that irreversible processes converge faster to their steady state than reversible ones. We show how this behaviour appears in the hydrodynamic limit of such processes, as described by macroscopic fluctuation theory, and we provide a quantitative expression for the acceleration of convergence in this setting. We give a geometrical interpretation of this acceleration, in terms of currents that are antisymmetric under time-reversal and orthogonal to the free energy gradient, which act to drive the system away from states where (reversible) gradient-descent dynamics result in slow convergence to equilibrium.

Complexity and health professions education: a basic glossary.

PubMed

Mennin, Stewart

2010-08-01

The study of health professions education in the context of complexity science and complex adaptive systems involves different concepts and terminology that are likely to be unfamiliar to many health professions educators. A list of selected key terms and definitions from the literature of complexity science is provided to assist readers to navigate familiar territory from a different perspective. include agent, attractor, bifurcation, chaos, co-evolution, collective variable, complex adaptive systems, complexity science, deterministic systems, dynamical system, edge of chaos, emergence, equilibrium, far from equilibrium, fuzzy boundaries, linear system, non-linear system, random, self-organization and self-similarity.

Gaussian random bridges and a geometric model for information equilibrium

NASA Astrophysics Data System (ADS)

Mengütürk, Levent Ali

2018-03-01

The paper introduces a class of conditioned stochastic processes that we call Gaussian random bridges (GRBs) and proves some of their properties. Due to the anticipative representation of any GRB as the sum of a random variable and a Gaussian (T , 0) -bridge, GRBs can model noisy information processes in partially observed systems. In this spirit, we propose an asset pricing model with respect to what we call information equilibrium in a market with multiple sources of information. The idea is to work on a topological manifold endowed with a metric that enables us to systematically determine an equilibrium point of a stochastic system that can be represented by multiple points on that manifold at each fixed time. In doing so, we formulate GRB-based information diversity over a Riemannian manifold and show that it is pinned to zero over the boundary determined by Dirac measures. We then define an influence factor that controls the dominance of an information source in determining the best estimate of a signal in the L2-sense. When there are two sources, this allows us to construct information equilibrium as a functional of a geodesic-valued stochastic process, which is driven by an equilibrium convergence rate representing the signal-to-noise ratio. This leads us to derive price dynamics under what can be considered as an equilibrium probability measure. We also provide a semimartingale representation of Markovian GRBs associated with Gaussian martingales and a non-anticipative representation of fractional Brownian random bridges that can incorporate degrees of information coupling in a given system via the Hurst exponent.

Preparing highly ordered glasses of discotic liquid crystalline systems by vapor deposition

NASA Astrophysics Data System (ADS)

Gujral, Ankit; Gomez, Jaritza; Bishop, Camille E.; Toney, Michael F.; Ediger, M. D.

Anisotropic molecular packing, particularly in highly ordered liquid-crystalline arrangements, has the potential for optimizing performance in organic electronic and optoelectronic applications. Here we show that physical vapor deposition can be used to prepare highly organized out-of-equilibrium (glassy) solids of discotic liquid-crystalline (LC) systems. Using grazing incidence x-ray scattering, we compare 3 systems: a rectangular columnar LC, a hexagonal columnar LC and a non-liquid crystal former. The packing motifs accessible by vapor deposition are highly organized and vary from face-on to edge-on columnar arrangements depending upon substrate temperature. A subset of these structures cannot be accessed under equilibrium conditions. The structures formed at a given substrate temperature can be understood as the result of the system partially equilibrating toward the structure of the free surface of the equilibrium liquid crystal. Consistent with this view, the structures formed are independent of the substrate material.

Recovery of postural equilibrium control following spaceflight

NASA Technical Reports Server (NTRS)

Paloski, W. H.; Reschke, M. F.; Black, F. O.; Doxey, D. D.; Harm, D. L.

1992-01-01

Decreased postural stability is observed in most astronauts immediately following spaceflight. Because ataxia may present postflight operational hazards, it is important to determine the incidence of postural instability immediately following landing and the dynamics of recovery of normal postural equilibrium control. It is postulated that postflight postural instability results from in-flight adaptive changes in central nervous system (CNS) processing of sensory information from the visual, vestibular, and proprioceptive systems. The purpose of the present investigation was to determine the magnitude and time course of postflight recovery of postural equilibrium control and, hence, readaptation of CNS processing of sensory information. Thirteen crew members from six spaceflight missions were studied pre- and postflight using a modified commercial posturography system. Postural equilibrium control was found to be seriously disrupted immediately following spaceflight in all subjects. Readaptation to the terrestrial environment began immediately upon landing, proceeded rapidly for the first 10-12 hours, and then proceeded much more slowly for the subsequent 2-4 days until preflight stability levels were reachieved. It is concluded that the overall postflight recovery of postural stability follows a predictable time course.

Stability of Poisson Equilibria and Hamiltonian Relative Equilibria by Energy Methods

NASA Astrophysics Data System (ADS)

Patrick, George W.; Roberts, Mark; Wulff, Claudia

2004-12-01

We develop a general stability theory for equilibrium points of Poisson dynamical systems and relative equilibria of Hamiltonian systems with symmetries, including several generalisations of the Energy-Casimir and Energy-Momentum Methods. Using a topological generalisation of Lyapunov’s result that an extremal critical point of a conserved quantity is stable, we show that a Poisson equilibrium is stable if it is an isolated point in the intersection of a level set of a conserved function with a subset of the phase space that is related to the topology of the symplectic leaf space at that point. This criterion is applied to generalise the energy-momentum method to Hamiltonian systems which are invariant under non-compact symmetry groups for which the coadjoint orbit space is not Hausdorff. We also show that a G-stable relative equilibrium satisfies the stronger condition of being A-stable, where A is a specific group-theoretically defined subset of G which contains the momentum isotropy subgroup of the relative equilibrium. The results are illustrated by an application to the stability of a rigid body in an ideal irrotational fluid.

Viscosity of SiO2-"FeO"-Al2O3 System in Equilibrium with Metallic Fe

NASA Astrophysics Data System (ADS)

Chen, Mao; Raghunath, Sreekanth; Zhao, Baojun

2013-08-01

The present study delivered the measurements of viscosities in SiO2-"FeO"-Al2O3 system in equilibrium with metallic Fe. The rotational spindle technique was used in the measurements at the temperature range of 1473 K to 1773 K (1200 °C to 1500 °C). Molybdenum crucibles and spindles were employed in all measurements. The Fe saturation condition was maintained by an iron plate placed at the bottom of the crucible. The equilibrium compositions of the slags were measured by EPMA after the viscosity measurements. The effect of up to 20 mol. pct Al2O3 on the viscosity of the SiO2-"FeO" slag was investigated. The "charge compensation effect" of the Al2O3 and FeO association has been discussed. The modified quasi-chemical viscosity model has been optimized in the SiO2-"FeO"-Al2O3 system in equilibrium with metallic Fe to describe the viscosity measurements of the present study.

Reversible shear-induced crystallization above equilibrium freezing temperature in a lyotropic surfactant system

PubMed Central

Rathee, Vikram; Krishnaswamy, Rema; Pal, Antara; Raghunathan, V. A.; Impéror-Clerc, Marianne; Pansu, Brigitte; Sood, A. K.

2013-01-01

We demonstrate a unique shear-induced crystallization phenomenon above the equilibrium freezing temperature in weakly swollen isotropic and lamellar mesophases with bilayers formed in a cationic-anionic mixed surfactant system. Synchrotron rheological X-ray diffraction study reveals the crystallization transition to be reversible under shear (i.e., on stopping the shear, the nonequilibrium crystalline phase melts back to the equilibrium mesophase). This is different from the shear-driven crystallization below , which is irreversible. Rheological optical observations show that the growth of the crystalline phase occurs through a preordering of the phase to an phase induced by shear flow, before the nucleation of the phase. Shear diagram of the phase constructed in the parameter space of shear rate vs. temperature exhibits and transitions above the equilibrium crystallization temperature , in addition to the irreversible shear-driven nucleation of in the phase below . In addition to revealing a unique class of nonequilibrium phase transition, the present study urges a unique approach toward understanding shear-induced phenomena in concentrated mesophases of mixed amphiphilic systems. PMID:23986497

Population annealing simulations of a binary hard-sphere mixture

NASA Astrophysics Data System (ADS)

Callaham, Jared; Machta, Jonathan

2017-06-01

Population annealing is a sequential Monte Carlo scheme well suited to simulating equilibrium states of systems with rough free energy landscapes. Here we use population annealing to study a binary mixture of hard spheres. Population annealing is a parallel version of simulated annealing with an extra resampling step that ensures that a population of replicas of the system represents the equilibrium ensemble at every packing fraction in an annealing schedule. The algorithm and its equilibration properties are described, and results are presented for a glass-forming fluid composed of a 50/50 mixture of hard spheres with diameter ratio of 1.4:1. For this system, we obtain precise results for the equation of state in the glassy regime up to packing fractions φ ≈0.60 and study deviations from the Boublik-Mansoori-Carnahan-Starling-Leland equation of state. For higher packing fractions, the algorithm falls out of equilibrium and a free volume fit predicts jamming at packing fraction φ ≈0.667 . We conclude that population annealing is an effective tool for studying equilibrium glassy fluids and the jamming transition.

Equilibration and order in quantum Floquet matter

NASA Astrophysics Data System (ADS)

Moessner, R.; Sondhi, S. L.

2017-04-01

Equilibrium thermodynamics is characterized by two fundamental ideas: thermalization--that systems approach a late time thermal state; and phase structure--that thermal states exhibit singular changes as various parameters characterizing the system are changed. We summarize recent progress that has established generalizations of these ideas to periodically driven, or Floquet, closed quantum systems. This has resulted in the discovery of entirely new phases which exist only out of equilibrium, such as the π-spin glass/Floquet time crystal.

Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium.

PubMed

Netz, Roland R

2018-05-14

An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium parameter α from experimental spectral response and fluctuation data.

Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium

NASA Astrophysics Data System (ADS)

Netz, Roland R.

2018-05-01

An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium parameter α from experimental spectral response and fluctuation data.

A model on CME/Flare initiation: Loss of Equilibrium caused by mass loss of quiescent prominences

NASA Astrophysics Data System (ADS)

Miley, George; Chon Nam, Sok; Kim, Mun Song; Kim, Jik Su

2015-08-01

Coronal Mass Ejections (CMEs) model should give an answer to enough energy storage for giant bulk plasma into interplanetary space to escape against the sun’s gravitation and its explosive eruption. Advocates of ‘Mass Loading’ model (e.g. Low, B. 1996, SP, 167, 217) suggested a simple mechanism of CME initiation, the loss of mass from a prominence anchoring magnetic flux rope, but they did not associate the mass loss with the loss of equilibrium. The catastrophic loss of equilibrium model is considered as to be a prospective CME/Flare model to explain sudden eruption of magnetic flux systems. Isenberg, P. A., et al (1993, ApJ, 417, 368)developed ideal magnetohydrodynamic theory of the magnetic flux rope to show occurrence of catastrophic loss of equilibrium according to increasing magnetic flux transported into corona.We begin with extending their study including gravity on prominence’s material to obtain equilibrium curves in case of given mass parameters, which are the strengths of the gravitational force compared with the characteristic magnetic force. Furthermore, we study quasi-static evolution of the system including massive prominence flux rope and current sheet below it to obtain equilibrium curves of prominence’s height according to decreasing mass parameter in a properly fixed magnetic environment. The curves show equilibrium loss behaviors to imply that mass loss result in equilibrium loss. Released fractions of magnetic energy are greater than corresponding zero-mass case. This eruption mechanism is expected to be able to apply to the eruptions of quiescent prominences, which is located in relatively weak magnetic environment with 105 km of scale length and 10G of photospheric magnetic field.

Equilibrium distribution of heavy quarks in fokker-planck dynamics

PubMed

Walton; Rafelski

2000-01-03

We obtain an explicit generalization, within Fokker-Planck dynamics, of Einstein's relation between drag, diffusion, and the equilibrium distribution for a spatially homogeneous system, considering both the transverse and longitudinal diffusion for dimension n>1. We provide a complete characterization of the equilibrium distribution in terms of the drag and diffusion transport coefficients. We apply this analysis to charm quark dynamics in a thermal quark-gluon plasma for the case of collisional equilibration.

Universality far from equilibrium: From superfluid Bose gases to heavy-ion collisions

DOE PAGES

Schlichting, S.; Venugopalan, R.; Berges, J.; ...

2015-02-10

Isolated quantum systems in extreme conditions can exhibit unusually large occupancies per mode. In addition, this over-population gives rise to new universality classes of many-body systems far from equilibrium. We present theoretical evidence that important aspects of non-Abelian plasmas in the ultra-relativistic limit admit a dual description in terms of a Bose condensed scalar field theory.

Systems with a constant heat flux with applications to radiative heat transport across nanoscale gaps and layers

NASA Astrophysics Data System (ADS)

Budaev, Bair V.; Bogy, David B.

2018-06-01

We extend the statistical analysis of equilibrium systems to systems with a constant heat flux. This extension leads to natural generalizations of Maxwell-Boltzmann's and Planck's equilibrium energy distributions to energy distributions of systems with a net heat flux. This development provides a long needed foundation for addressing problems of nanoscale heat transport by a systematic method based on a few fundamental principles. As an example, we consider the computation of the radiative heat flux between narrowly spaced half-spaces maintained at different temperatures.

Experimental testing of olivine-melt equilibrium models at high temperatures

NASA Astrophysics Data System (ADS)

Krasheninnikov, S. P.; Sobolev, A. V.; Batanova, V. G.; Kargaltsev, A. A.; Borisov, A. A.

2017-08-01

Data are presented on the equilibrium compositions of olivine and melts in the products of 101 experiments performed at 1300-1600°C, atmospheric pressure, and controlled oxygen fugacity by means of new equipment at the Vernadsky Institute. It was shown that the available models of the olivine-melt equilibrium describe with insufficient adequacy the natural systems at temperatures over 1400°C. The most adequate is the model by Ford et al. (1983). However, this model overestimates systematically the equilibrium temperature with underestimating by 20-40°C at 1450-1600°C. These data point to the need for developing a new, improved quantitative model of the olivine-melt equilibrium for high-temperature magnesian melts, as well as to the possibility of these studies on the basis of the equipment presented.

Stability and bifurcation analysis on a ratio-dependent predator-prey model with time delay

NASA Astrophysics Data System (ADS)

Xu, Rui; Gan, Qintao; Ma, Zhien

2009-08-01

A ratio-dependent predator-prey model with time delay due to the gestation of the predator is investigated. By analyzing the corresponding characteristic equations, the local stability of a positive equilibrium and a semi-trivial boundary equilibrium is discussed, respectively. Further, it is proved that the system undergoes a Hopf bifurcation at the positive equilibrium. Using the normal form theory and the center manifold reduction, explicit formulae are derived to determine the direction of bifurcations and the stability and other properties of bifurcating periodic solutions. By means of an iteration technique, sufficient conditions are obtained for the global attractiveness of the positive equilibrium. By comparison arguments, the global stability of the semi-trivial equilibrium is also addressed. Numerical simulations are carried out to illustrate the main results.

Intermittent many-body dynamics at equilibrium

NASA Astrophysics Data System (ADS)

Danieli, C.; Campbell, D. K.; Flach, S.

2017-06-01

The equilibrium value of an observable defines a manifold in the phase space of an ergodic and equipartitioned many-body system. A typical trajectory pierces that manifold infinitely often as time goes to infinity. We use these piercings to measure both the relaxation time of the lowest frequency eigenmode of the Fermi-Pasta-Ulam chain, as well as the fluctuations of the subsequent dynamics in equilibrium. The dynamics in equilibrium is characterized by a power-law distribution of excursion times far off equilibrium, with diverging variance. Long excursions arise from sticky dynamics close to q -breathers localized in normal mode space. Measuring the exponent allows one to predict the transition into nonergodic dynamics. We generalize our method to Klein-Gordon lattices where the sticky dynamics is due to discrete breathers localized in real space.

Self-Consistency of the Theory of Elementary Stage Rates of Reversible Processes and the Equilibrium Distribution of Reaction Mixture Components

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2018-06-01

An analysis is presented of one of the key concepts of physical chemistry of condensed phases: the theory self-consistency in describing the rates of elementary stages of reversible processes and the equilibrium distribution of components in a reaction mixture. It posits that by equating the rates of forward and backward reactions, we must obtain the same equation for the equilibrium distribution of reaction mixture components, which follows directly from deducing the equation in equilibrium theory. Ideal reaction systems always have this property, since the theory is of a one-particle character. Problems arise in considering interparticle interactions responsible for the nonideal behavior of real systems. The Eyring and Temkin approaches to describing nonideal reaction systems are compared. Conditions for the self-consistency of the theory for mono- and bimolecular processes in different types of interparticle potentials, the degree of deviation from the equilibrium state, allowing for the internal motions of molecules in condensed phases, and the electronic polarization of the reagent environment are considered within the lattice gas model. The inapplicability of the concept of an activated complex coefficient for reaching self-consistency is demonstrated. It is also shown that one-particle approximations for considering intermolecular interactions do not provide a theory of self-consistency for condensed phases. We must at a minimum consider short-range order correlations.

Thermodynamic Investigation of the Effect of Interface Curvature on the Solid-Liquid Equilibrium and Eutectic Point of Binary Mixtures.

PubMed

Liu, Fanghui; Zargarzadeh, Leila; Chung, Hyun-Joong; Elliott, Janet A W

2017-10-12

Thermodynamic phase behavior is affected by curved interfaces in micro- and nanoscale systems. For example, capillary freezing point depression is associated with the pressure difference between the solid and liquid phases caused by interface curvature. In this study, the thermal, mechanical, and chemical equilibrium conditions are derived for binary solid-liquid equilibrium with a curved solid-liquid interface due to confinement in a capillary. This derivation shows the equivalence of the most general forms of the Gibbs-Thomson and Ostwald-Freundlich equations. As an example, the effect of curvature on solid-liquid equilibrium is explained quantitatively for the water/glycerol system. Considering the effect of a curved solid-liquid interface, a complete solid-liquid phase diagram is developed over a range of concentrations for the water/glycerol system (including the freezing of pure water or precipitation of pure glycerol depending on the concentration of the solution). This phase diagram is compared with the traditional phase diagram in which the assumption of a flat solid-liquid interface is made. We show the extent to which nanoscale interface curvature can affect the composition-dependent freezing and precipitating processes, as well as the change in the eutectic point temperature and concentration with interface curvature. Understanding the effect of curvature on solid-liquid equilibrium in nanoscale capillaries has applications in the food industry, soil science, cryobiology, nanoporous materials, and various nanoscience fields.

A basic introduction to the thermodynamics of the Earth system far from equilibrium and maximum entropy production

PubMed Central

Kleidon, A.

2010-01-01

The Earth system is remarkably different from its planetary neighbours in that it shows pronounced, strong global cycling of matter. These global cycles result in the maintenance of a unique thermodynamic state of the Earth's atmosphere which is far from thermodynamic equilibrium (TE). Here, I provide a simple introduction of the thermodynamic basis to understand why Earth system processes operate so far away from TE. I use a simple toy model to illustrate the application of non-equilibrium thermodynamics and to classify applications of the proposed principle of maximum entropy production (MEP) to such processes into three different cases of contrasting flexibility in the boundary conditions. I then provide a brief overview of the different processes within the Earth system that produce entropy, review actual examples of MEP in environmental and ecological systems, and discuss the role of interactions among dissipative processes in making boundary conditions more flexible. I close with a brief summary and conclusion. PMID:20368248

A basic introduction to the thermodynamics of the Earth system far from equilibrium and maximum entropy production.

PubMed

Kleidon, A

2010-05-12

The Earth system is remarkably different from its planetary neighbours in that it shows pronounced, strong global cycling of matter. These global cycles result in the maintenance of a unique thermodynamic state of the Earth's atmosphere which is far from thermodynamic equilibrium (TE). Here, I provide a simple introduction of the thermodynamic basis to understand why Earth system processes operate so far away from TE. I use a simple toy model to illustrate the application of non-equilibrium thermodynamics and to classify applications of the proposed principle of maximum entropy production (MEP) to such processes into three different cases of contrasting flexibility in the boundary conditions. I then provide a brief overview of the different processes within the Earth system that produce entropy, review actual examples of MEP in environmental and ecological systems, and discuss the role of interactions among dissipative processes in making boundary conditions more flexible. I close with a brief summary and conclusion.

Soft active matter: a contemporary example of Edwardsian statistical mechanics

NASA Astrophysics Data System (ADS)

Liverpool, Tanniemola

Colonies of swimming bacteria, algae or spermatozoa are examples of active systems composed of interacting units that consume energy and collectively generate motion and mechanical stresses. Due to the anisotropy of their interactions, these active particles can exhibit orientational order at high concentrations and have been called ``living liquid crystals''. Biology at the cellular and multicellular scale provides numerous examples of these active systems. They provide a novel class of experimentally accessible system far from equilibrium. Their rich collective behaviour includes non-equilibrium phase transitions and pattern formation on mesoscopic scales. Interestingly however, some of the theoretical insights gained from field theories applied to equilibrium soft matter systems can be used to explain aspects of their behaviour, but with a number of surprising new twists. I will describe and summarise recent theoretical results characterising the behaviour of such soft active systems highlighting in particular the effects of their internal dynamics on their macroscopic behaviour. With support of the EPSRC Grant No. EP/G026440/1.

Rethinking pattern formation in reaction-diffusion systems

NASA Astrophysics Data System (ADS)

Halatek, J.; Frey, E.

2018-05-01

The present theoretical framework for the analysis of pattern formation in complex systems is mostly limited to the vicinity of fixed (global) equilibria. Here we present a new theoretical approach to characterize dynamical states arbitrarily far from (global) equilibrium. We show that reaction-diffusion systems that are driven by locally mass-conserving interactions can be understood in terms of local equilibria of diffusively coupled compartments. Diffusive coupling generically induces lateral redistribution of the globally conserved quantities, and the variable local amounts of these quantities determine the local equilibria in each compartment. We find that, even far from global equilibrium, the system is well characterized by its moving local equilibria. We apply this framework to in vitro Min protein pattern formation, a paradigmatic model for biological pattern formation. Within our framework we can predict and explain transitions between chemical turbulence and order arbitrarily far from global equilibrium. Our results reveal conceptually new principles of self-organized pattern formation that may well govern diverse dynamical systems.

Computer program determines chemical equilibria in complex systems

NASA Technical Reports Server (NTRS)

Gordon, S.; Zeleznik, F. J.

1966-01-01

Computer program numerically solves nonlinear algebraic equations for chemical equilibrium based on iteration equations independent of choice of components. This program calculates theoretical performance for frozen and equilibrium composition during expansion and Chapman-Jouguet flame properties, studies combustion, and designs hardware.

Configuration maintaining control of three-body ring tethered system based on thrust compensation

NASA Astrophysics Data System (ADS)

Huang, Panfeng; Liu, Binbin; Zhang, Fan

2016-06-01

Space multi-tethered systems have shown broad prospects in remote observation missions. This paper mainly focuses on the dynamics and configuration maintaining control of space spinning three-body ring tethered system for such mission. Firstly, we establish the spinning dynamic model of the three-body ring tethered system considering the elasticity of the tether using Newton-Euler method, and then validate the suitability of this model by numerical simulation. Subsequently, LP (Likins-Pringle) initial equilibrium conditions for the tethered system are derived based on rigid body's equilibrium theory. Simulation results show that tether slack, snapping and interaction between the tethers exist in the three-body ring system, and its' configuration can not be maintained without control. Finally, a control strategy based on thrust compensation, namely thrust to simulate tether compression under LP initial equilibrium conditions is designed to solve the configuration maintaining control problem. Control effects are verified by numerical simulation compared with uncontrolled situation. Simulation results show that the configuration of the three-body ring tethered system could maintain under this active control strategy.

Energy flow in non-equilibrium conformal field theory

NASA Astrophysics Data System (ADS)

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.

Multi-Phase Equilibrium and Solubilities of Aromatic Compounds and Inorganic Compounds in Sub- and Supercritical Water: A Review.

PubMed

Liu, Qinli; Ding, Xin; Du, Bowen; Fang, Tao

2017-11-02

Supercritical water oxidation (SCWO), as a novel and efficient technology, has been applied to wastewater treatment processes. The use of phase equilibrium data to optimize process parameters can offer a theoretical guidance for designing SCWO processes and reducing the equipment and operating costs. In this work, high-pressure phase equilibrium data for aromatic compounds+water systems and inorganic compounds+water systems are given. Moreover, thermodynamic models, equations of state (EOS) and empirical and semi-empirical approaches are summarized and evaluated. This paper also lists the existing problems of multi-phase equilibria and solubility studies on aromatic compounds and inorganic compounds in sub- and supercritical water.

Absolute Equilibrium Entropy

NASA Technical Reports Server (NTRS)

Shebalin, John V.

1997-01-01

The entropy associated with absolute equilibrium ensemble theories of ideal, homogeneous, fluid and magneto-fluid turbulence is discussed and the three-dimensional fluid case is examined in detail. A sigma-function is defined, whose minimum value with respect to global parameters is the entropy. A comparison is made between the use of global functions sigma and phase functions H (associated with the development of various H-theorems of ideal turbulence). It is shown that the two approaches are complimentary though conceptually different: H-theorems show that an isolated system tends to equilibrium while sigma-functions allow the demonstration that entropy never decreases when two previously isolated systems are combined. This provides a more complete picture of entropy in the statistical mechanics of ideal fluids.

Liquid-glass transition in equilibrium

NASA Astrophysics Data System (ADS)

Parisi, G.; Seoane, B.

2014-02-01

We show in numerical simulations that a system of two coupled replicas of a binary mixture of hard spheres undergoes a phase transition in equilibrium at a density slightly smaller than the glass transition density for an unreplicated system. This result is in agreement with the theories that predict that such a transition is a precursor of the standard ideal glass transition. The critical properties are compatible with those of an Ising system. The relations of this approach to the conventional approach based on configurational entropy are briefly discussed.

Control of stochastic sensitivity in a stabilization problem for gas discharge system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bashkirtseva, Irina

2015-11-30

We consider a nonlinear dynamic stochastic system with control. A problem of stochastic sensitivity synthesis of the equilibrium is studied. A mathematical technique of the solution of this problem is discussed. This technique is applied to the problem of the stabilization of the operating mode for the stochastic gas discharge system. We construct a feedback regulator that reduces the stochastic sensitivity of the equilibrium, suppresses large-amplitude oscillations, and provides a proper operation of this engineering device.

Some properties of correlations of quantum lattice systems in thermal equilibrium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fröhlich, Jürg, E-mail: juerg@phys.ethz.ch; Ueltschi, Daniel, E-mail: daniel@ueltschi.org

Simple proofs of uniqueness of the thermodynamic limit of KMS states and of the decay of equilibrium correlations are presented for a large class of quantum lattice systems at high temperatures. New quantum correlation inequalities for general Heisenberg models are described. Finally, a simplified derivation of a general result on power-law decay of correlations in 2D quantum lattice systems with continuous symmetries is given, extending results of McBryan and Spencer for the 2D classical XY model.

Radiation in Space and Its Control of Equilibrium Temperatures in the Solar System

NASA Technical Reports Server (NTRS)

Juhasz, Albert J.

2004-01-01

The problem of determining equilibrium temperatures for reradiating surfaces in space vacuum was analyzed and the resulting mathematical relationships were incorporated in a code to determine space sink temperatures in the solar system. A brief treatment of planetary atmospheres is also included. Temperature values obtained with the code are in good agreement with available spacecraft telemetry and meteorological measurements for Venus and Earth. The code has been used in the design of space power system radiators for future interplanetary missions.

Solving nonlinear equilibrium equations of deformable systems by method of embedded polygons

NASA Astrophysics Data System (ADS)

Razdolsky, A. G.

2017-09-01

Solving of nonlinear algebraic equations is an obligatory stage of studying the equilibrium paths of nonlinear deformable systems. The iterative method for solving a system of nonlinear algebraic equations stated in an explicit or implicit form is developed in the present work. The method consists of constructing a sequence of polygons in Euclidean space that converge into a single point that displays the solution of the system. Polygon vertices are determined on the assumption that individual equations of the system are independent from each other and each of them is a function of only one variable. Initial positions of vertices for each subsequent polygon are specified at the midpoints of certain straight segments determined at the previous iteration. The present algorithm is applied for analytical investigation of the behavior of biaxially compressed nonlinear-elastic beam-column with an open thin-walled cross-section. Numerical examples are made for the I-beam-column on the assumption that its material follows a bilinear stress-strain diagram. A computer program based on the shooting method is developed for solving the problem. The method is reduced to numerical integration of a system of differential equations and to the solution of a system of nonlinear algebraic equations between the boundary values of displacements at the ends of the beam-column. A stress distribution at the beam-column cross-sections is determined by subdividing the cross-section area into many small cells. The equilibrium path for the twisting angle and the lateral displacements tend to the stationary point when the load is increased. Configuration of the path curves reveals that the ultimate load is reached shortly once the maximal normal stresses at the beam-column fall outside the limit of the elastic region. The beam-column has a unique equilibrium state for each value of the load, that is, there are no equilibrium states once the maximum load is reached.

Three-Phase Melting Curves in the Binary System of Carbon Dioxide and Water

NASA Astrophysics Data System (ADS)

Abramson, E. H.

2017-10-01

Invariant, three-phase melting curves, of ice VI in equilibrium with solid CO2, of ice VII in equilibrium with solid CO2, and of solid CO2 in simultaneous equilibrium with a majority aqueous and a majority CO2 fluid, were explored in the binary system of carbon dioxide and water. Diamond-anvil cells were used to develop pressures of 5 GPa. Water exhibits a large melting temperature depression (73°C less than its pure melting temperature of 253°C at 5 GPa) indicative of large concentrations of CO2 in the aqueous solution. The melting point of water-saturated CO2 does not show a measureable departure from that of the pure system at temperatures lower than ∼200°C and only 10°C at 5 GPa (from 327°C).

Out-of-equilibrium dynamics driven by localized time-dependent perturbations at quantum phase transitions

NASA Astrophysics Data System (ADS)

Pelissetto, Andrea; Rossini, Davide; Vicari, Ettore

2018-03-01

We investigate the quantum dynamics of many-body systems subject to local (i.e., restricted to a limited space region) time-dependent perturbations. If the system crosses a quantum phase transition, an off-equilibrium behavior is observed, even for a very slow driving. We show that, close to the transition, time-dependent quantities obey scaling laws. In first-order transitions, the scaling behavior is universal, and some scaling functions can be computed exactly. For continuous transitions, the scaling laws are controlled by the standard critical exponents and by the renormalization-group dimension of the perturbation at the transition. Our protocol can be implemented in existing relatively small quantum simulators, paving the way for a quantitative probe of the universal off-equilibrium scaling behavior, without the need to manipulate systems close to the thermodynamic limit.

Modeling quantum cascade lasers: Coupled electron and phonon transport far from equilibrium and across disparate spatial scales

DOE PAGES

Shi, Y. B.; Mei, S.; Jonasson, O.; ...

2016-12-28

Quantum cascade lasers (QCLs) are high-power coherent light sources in the midinfrared and terahertz parts of the electromagnetic spectrum. They are devices in which the electronic and lattice systems are far from equilibrium, strongly coupled to one another, and the problem bridges disparate spatial scales. Here, we present our ongoing work on the multiphysics and multiscale simulation of far-from-equilibrium transport of charge and heat in midinfrared QCLs.

Bifurcation analysis in SIR epidemic model with treatment

NASA Astrophysics Data System (ADS)

Balamuralitharan, S.; Radha, M.

2018-04-01

We investigated the bifurcation analysis of nonlinear system of SIR epidemic model with treatment. It is accepted that the treatment is corresponding to the quantity of infective which is below the limit and steady when the quantity of infective achieves the limit. We analyze about the Transcritical bifurcation which occurs at the disease free equilibrium point and Hopf bifurcation which occurs at endemic equilibrium point. Using MATLAB we show the picture of bifurcation at the disease free equilibrium point.

Cancer -- Pathological Breakdown of Coherent Energy States

NASA Astrophysics Data System (ADS)

Pokorný, Jiří Pokorný, Jan; Kobilková, Jitka; Jandová, Anna; Vrba, Jan; Vrba, Jan

The fundamental property of biological systems is a coherent state far from thermodynamic equilibrium excited and sustained by energy supply. Mitochondria in eukaryotic cells produce energy and form conditions for excitation of oscillations in microtubules. Microtubule polar oscillations generate a coherent state far from thermodynamic equilibrium which makes possible cooperation of cells in the tissue. Mitochondrial dysfunction (the Warburg effect) in cancer development breaks down energy of the coherent state far from thermodynamic equilibrium and excludes the afflicted cell from the ordered multicellular tissue system. Cancer lowering of energy and coherence of the state far from thermodynamic equilibrium is the biggest difference from the healthy cells. Cancer treatment should target mitochondrial dysfunction to restore the coherent state far from thermodynamic equilibrium, apoptotic pathway, and subordination of the cell in the tissue. A vast variety of genetic changes and other disturbances in different cancers can result in several triggers of mitochondrial dysfunction. In cancers with the Warburg effect, mitochondrial dysfunction can be treated by inhibition of four isoforms of pyruvate dehydrogenase kinases. Treatment of the reverse Warburg effect cancers would be more complicated. Disturbances of cellular electromagnetic activity by conducting and asbestos fibers present a special problem of treatment.

Far-from-Equilibrium Route to Superthermal Light in Bimodal Nanolasers

NASA Astrophysics Data System (ADS)

Marconi, Mathias; Javaloyes, Julien; Hamel, Philippe; Raineri, Fabrice; Levenson, Ariel; Yacomotti, Alejandro M.

2018-02-01

Microscale and nanoscale lasers inherently exhibit rich photon statistics due to complex light-matter interaction in a strong spontaneous emission noise background. It is well known that they may display superthermal fluctuations—photon superbunching—in specific situations due to either gain competition, leading to mode-switching instabilities, or carrier-carrier coupling in superradiant microcavities. Here we show a generic route to superbunching in bimodal nanolasers by preparing the system far from equilibrium through a parameter quench. We demonstrate, both theoretically and experimentally, that transient dynamics after a short-pump-pulse-induced quench leads to heavy-tailed superthermal statistics when projected onto the weak mode. We implement a simple experimental technique to access the probability density functions that further enables quantifying the distance from thermal equilibrium via the thermodynamic entropy. The universality of this mechanism relies on the far-from-equilibrium dynamical scenario, which can be mapped to a fast cooling process of a suspension of Brownian particles in a liquid. Our results open up new avenues to mold photon statistics in multimode optical systems and may constitute a test bed to investigate out-of-equilibrium thermodynamics using micro or nanocavity arrays.

Effects of energy conservation on equilibrium properties of hot asymmetric nuclear matter

NASA Astrophysics Data System (ADS)

Zhang, Zhen; Ko, Che Ming

2018-01-01

Based on the relativistic Vlasov-Uehling-Uhlenbeck transport model, which includes relativistic scalar and vector potentials on baryons, we consider an N -Δ -π system in a box with periodic boundary conditions to study the effects of energy conservation in particle production and absorption processes on the equilibrium properties of the system. The density and temperature of the matter in the box are taken to be similar to the hot dense matter formed in heavy ion collisions at intermediate energies. We find that to maintain the equilibrium numbers of N ,Δ , and π , which depend on the mean-field potentials of N and Δ , we must include these potentials in the energy conservation condition that determines the momenta of outgoing particles after a scattering or decay process. We further find that the baryon scalar potentials mainly affect the Δ and pion equilibrium numbers, while the baryon vector potentials have considerable effect on the effective charged pion ratio at equilibrium. Our results thus indicate that it is essential to include in the transport model the effect of potentials in the energy conservation of a scattering or decay process, which is ignored in most transport models, for studying pion production in heavy ion collisions.

A finite difference scheme for the equilibrium equations of elastic bodies

NASA Technical Reports Server (NTRS)

Phillips, T. N.; Rose, M. E.

1984-01-01

A compact difference scheme is described for treating the first-order system of partial differential equations which describe the equilibrium equations of an elastic body. An algebraic simplification enables the solution to be obtained by standard direct or iterative techniques.

Design and Construction of Multi-Variable Vortex-Ring Bubble Generator for Use in Interactive Exhibit

DTIC Science & Technology

2013-12-01

providing the opportunity to teach complex subjects related to stable and unstable equilibrium, stochastic systems, and conservation laws. The...bubbles through adjustment of three variables. The seal pressure, actuating pressure, and cycle time of the triggering solenoid valve each contribute to...stable and unstable equilibrium, stochastic systems, and conservation laws. The diaphragm valve designed in this thesis provides the centerpiece for

Viscosity and viscoelasticity of two-phase systems having diffuse interfaces

NASA Technical Reports Server (NTRS)

Hopper, R. W.

1976-01-01

The equilibrium stability criterion for diffuse interfaces in a two-component solution with a miscibility gap requires that the interdiffusion flux vanish. If the system is continuously deformed, convective fluxes disrupt the equilibrium in the interface regions and induce a counter diffusive flux, which is dissipative and contributes to the apparent viscosity of the mixture. Chemical free energy is recoverably stored, causing viscoelastic phenomena. Both effects are significant.

On information, negentropy and H-theorem

NASA Astrophysics Data System (ADS)

Chakrabarti, C. G.; Sarker, N. G.

1983-09-01

The paper deals with the imprtance of the Kullback descrimination information in the statistical characterization of negentropy of non-equilibrium state and the irreversibility of a classical dynamical system. The theory based on the Kullback discrimination information as the H-function gives new insight into the interrelation between the concepts of coarse-graining and the principle of sufficiency leading to important statistical characterization of thermal equilibrium of a closed system.

Inactivation of tumor suppressor genes and cancer therapy: An evolutionary game theory approach.

PubMed

Khadem, Heydar; Kebriaei, Hamed; Veisi, Zahra

2017-06-01

Inactivation of alleles in tumor suppressor genes (TSG) is one of the important issues resulting in evolution of cancerous cells. In this paper, the evolution of healthy, one and two missed allele cells is modeled using the concept of evolutionary game theory and replicator dynamics. The proposed model also takes into account the interaction rates of the cells as designing parameters of the system. Different combinations of the equilibrium points of the parameterized nonlinear system is studied and categorized into some cases. In each case, the interaction rates' values are suggested in a way that the equilibrium points of the replicator dynamics are located on an appropriate region of the state space. Based on the suggested interaction rates, it is proved that the system doesn't have any undesirable interior equilibrium point as well. Therefore, the system will converge to the desirable region, where there is a scanty level of cancerous cells. In addition, the proposed conditions for interaction rates guarantee that, when a trajectory of the system reaches the boundaries, then it will stay there forever which is a desirable property since the equilibrium points have been already located on the boundaries, appropriately. The simulation results show the effectiveness of the suggestions in the elimination of the cancerous cells in different scenarios. Copyright © 2017 Elsevier Inc. All rights reserved.

Inverse dynamic substructuring using the direct hybrid assembly in the frequency domain

NASA Astrophysics Data System (ADS)

D'Ambrogio, Walter; Fregolent, Annalisa

2014-04-01

The paper deals with the identification of the dynamic behaviour of a structural subsystem, starting from the known dynamic behaviour of both the coupled system and the remaining part of the structural system (residual subsystem). This topic is also known as decoupling problem, subsystem subtraction or inverse dynamic substructuring. Whenever it is necessary to combine numerical models (e.g. FEM) and test models (e.g. FRFs), one speaks of experimental dynamic substructuring. Substructure decoupling techniques can be classified as inverse coupling or direct decoupling techniques. In inverse coupling, the equations describing the coupling problem are rearranged to isolate the unknown substructure instead of the coupled structure. On the contrary, direct decoupling consists in adding to the coupled system a fictitious subsystem that is the negative of the residual subsystem. Starting from a reduced version of the 3-field formulation (dynamic equilibrium using FRFs, compatibility and equilibrium of interface forces), a direct hybrid assembly is developed by requiring that both compatibility and equilibrium conditions are satisfied exactly, either at coupling DoFs only, or at additional internal DoFs of the residual subsystem. Equilibrium and compatibility DoFs might not be the same: this generates the so-called non-collocated approach. The technique is applied using experimental data from an assembled system made by a plate and a rigid mass.

A novel grid multiwing chaotic system with only non-hyperbolic equilibria

NASA Astrophysics Data System (ADS)

Zhang, Sen; Zeng, Yicheng; Li, Zhijun; Wang, Mengjiao; Xiong, Le

2018-05-01

The structure of the chaotic attractor of a system is mainly determined by the nonlinear functions in system equations. By using a new saw-tooth wave function and a new stair function, a novel complex grid multiwing chaotic system which belongs to non-Shil'nikov chaotic system with non-hyperbolic equilibrium points is proposed in this paper. It is particularly interesting that the complex grid multiwing attractors are generated by increasing the number of non-hyperbolic equilibrium points, which are different from the traditional methods of realising multiwing attractors by adding the index-2 saddle-focus equilibrium points in double-wing chaotic systems. The basic dynamical properties of the new system, such as dissipativity, phase portraits, the stability of the equilibria, the time-domain waveform, power spectrum, bifurcation diagram, Lyapunov exponents, and so on, are investigated by theoretical analysis and numerical simulations. Furthermore, the corresponding electronic circuit is designed and simulated on the Multisim platform. The Multisim simulation results and the hardware experimental results are in good agreement with the numerical simulations of the same system on Matlab platform, which verify the feasibility of this new grid multiwing chaotic system.

Quasi-Equilibrium States in the Tropics Simulated by a Cloud-Resolving Model. Part 1; Specific Features and Budget Analysis

NASA Technical Reports Server (NTRS)

Shie, C.-L.; Tao, W.-K.; Simpson, J.; Sui, C.-H.; Starr, David OC. (Technical Monitor)

2001-01-01

A series of long-term integrations using the two-dimensional Goddard Cumulus Ensemble (GCE) model were performed by altering imposed environmental components to produce various quasi-equilibrium thermodynamic states. Model results show that the genesis of a warm/wet quasi-equilibrium state is mainly due to either strong vertical wind shear (from nudging) or large surface fluxes (from strong surface winds), while a cold/dry quasi-equilibrium state is attributed to a remarkably weakened mixed-wind shear (from vertical mixing due to deep convection) along with weak surface winds. In general, latent heat flux and net large-scale temperature forcing, the two dominant physical processes, dominate in the beginning stage of the simulated convective systems, then considerably weaken in the final stage, which leads to quasi-equilibrium states. A higher thermodynamic regime is found to produce a larger rainfall amount, as convective clouds are the leading source of rainfall over stratiform clouds even though the former occupy much less area. Moreover, convective clouds are more likely to occur in the presence of strong surface winds (latent heat flux), while stratiform clouds (especially the well-organized type) are favored in conditions with strong wind shear (large-scale forcing). The convective systems, which consist of distinct cloud types due to the variation in horizontal winds, are also found to propagate differently. Accordingly, convective systems with mixed-wind shear generally propagate in the direction of shear, while the system with strong (multidirectional) wind shear propagates in a more complex way. Based on the results from the temperature (Q1) and moisture (Q2) budgets, cloud-scale eddies are found to act as a hydrodynamic 'vehicle' that cascades the heat and moisture vertically. Several other specific features such as atmospheric stability, CAPE, and mass fluxes are also investigated and found to be significantly different between diverse quasi-equilibrium states. Detailed comparisons between the various states are presented.

CET89 - CHEMICAL EQUILIBRIUM WITH TRANSPORT PROPERTIES, 1989

NASA Technical Reports Server (NTRS)

Mcbride, B.

1994-01-01

Scientists and engineers need chemical equilibrium composition data to calculate the theoretical thermodynamic properties of a chemical system. This information is essential in the design and analysis of equipment such as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical processing equipment. The substantial amount of numerical computation required to obtain equilibrium compositions and transport properties for complex chemical systems led scientists at NASA's Lewis Research Center to develop CET89, a program designed to calculate the thermodynamic and transport properties of these systems. CET89 is a general program which will calculate chemical equilibrium compositions and mixture properties for any chemical system with available thermodynamic data. Generally, mixtures may include condensed and gaseous products. CET89 performs the following operations: it 1) obtains chemical equilibrium compositions for assigned thermodynamic states, 2) calculates dilute-gas transport properties of complex chemical mixtures, 3) obtains Chapman-Jouguet detonation properties for gaseous species, 4) calculates incident and reflected shock properties in terms of assigned velocities, and 5) calculates theoretical rocket performance for both equilibrium and frozen compositions during expansion. The rocket performance function allows the option of assuming either a finite area or an infinite area combustor. CET89 accommodates problems involving up to 24 reactants, 20 elements, and 600 products (400 of which may be condensed). The program includes a library of thermodynamic and transport properties in the form of least squares coefficients for possible reaction products. It includes thermodynamic data for over 1300 gaseous and condensed species and transport data for 151 gases. The subroutines UTHERM and UTRAN convert thermodynamic and transport data to unformatted form for faster processing. The program conforms to the FORTRAN 77 standard, except for some input in NAMELIST format. It requires about 423 KB memory, and is designed to be used on mainframe, workstation, and mini computers. Due to its memory requirements, this program does not readily lend itself to implementation on MS-DOS based machines.

Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias

NASA Astrophysics Data System (ADS)

Nüske, Feliks; Wu, Hao; Prinz, Jan-Hendrik; Wehmeyer, Christoph; Clementi, Cecilia; Noé, Frank

2017-03-01

Many state-of-the-art methods for the thermodynamic and kinetic characterization of large and complex biomolecular systems by simulation rely on ensemble approaches, where data from large numbers of relatively short trajectories are integrated. In this context, Markov state models (MSMs) are extremely popular because they can be used to compute stationary quantities and long-time kinetics from ensembles of short simulations, provided that these short simulations are in "local equilibrium" within the MSM states. However, over the last 15 years since the inception of MSMs, it has been controversially discussed and not yet been answered how deviations from local equilibrium can be detected, whether these deviations induce a practical bias in MSM estimation, and how to correct for them. In this paper, we address these issues: We systematically analyze the estimation of MSMs from short non-equilibrium simulations, and we provide an expression for the error between unbiased transition probabilities and the expected estimate from many short simulations. We show that the unbiased MSM estimate can be obtained even from relatively short non-equilibrium simulations in the limit of long lag times and good discretization. Further, we exploit observable operator model (OOM) theory to derive an unbiased estimator for the MSM transition matrix that corrects for the effect of starting out of equilibrium, even when short lag times are used. Finally, we show how the OOM framework can be used to estimate the exact eigenvalues or relaxation time scales of the system without estimating an MSM transition matrix, which allows us to practically assess the discretization quality of the MSM. Applications to model systems and molecular dynamics simulation data of alanine dipeptide are included for illustration. The improved MSM estimator is implemented in PyEMMA of version 2.3.

Barium isotope fractionation during witherite (BaCO3) dissolution, precipitation and at equilibrium

NASA Astrophysics Data System (ADS)

Mavromatis, Vasileios; van Zuilen, Kirsten; Purgstaller, Bettina; Baldermann, Andre; Nägler, Thomas F.; Dietzel, Martin

2016-10-01

This study examines the behavior of Ba isotope fractionation between witherite and fluid during mineral dissolution, precipitation and at chemical equilibrium. Experiments were performed in batch reactors at 25 °C in 10-2 M NaCl solution where the pH was adjusted by continuous bubbling of a water saturated gas phase of CO2 or atmospheric air. During witherite dissolution no Ba isotope fractionation was observed between solid and fluid. In contrast, during witherite precipitation, caused by a pH increase, a preferential uptake of the lighter 134Ba isotopomer in the solid phase was observed. In this case, the isotope fractionation factor αwitherite-fluid is calculated to be 0.99993 ± 0.00004 (or Δ137/134Bawitherite-fluid ≈ -0.07 ± 0.04‰, 2 sd). The most interesting feature of this study, however, is that after the attainment of chemical equilibrium, the Ba isotope composition of the aqueous phase is progressively becoming lighter, indicating a continuous exchange of Ba2+ ions between witherite and fluid. Mass balance calculations indicate that the detachment of Ba from the solid is not only restricted to the outer surface layer of the solid, but affects several (∼7 unit cells) subsurface layers of the crystal. This observation comes in excellent agreement with the concept of a dynamic system at chemical equilibrium in a mineral-fluid system, denoting that the time required for the achievement of isotopic equilibrium in the witherite-fluid system is longer compared to that observed for chemical equilibrium. Overall, these results indicate that the isotopic composition of Ba bearing carbonates in natural environments may be altered due to changes in fluid composition without a net dissolution/precipitation to be observed.

Reaction paths and equilibrium end-points in solid-solution aqueous-solution systems

USGS Publications Warehouse

Glynn, P.D.; Reardon, E.J.; Plummer, Niel; Busenberg, E.

1990-01-01

Equations are presented describing equilibrium in binary solid-solution aqueous-solution (SSAS) systems after a dissolution, precipitation, or recrystallization process, as a function of the composition and relative proportion of the initial phases. Equilibrium phase diagrams incorporating the concept of stoichiometric saturation are used to interpret possible reaction paths and to demonstrate relations between stoichiometric saturation, primary saturation, and thermodynamic equilibrium states. The concept of stoichiometric saturation is found useful in interpreting and putting limits on dissolution pathways, but there currently is no basis for possible application of this concept to the prediction and/ or understanding of precipitation processes. Previously published dissolution experiments for (Ba, Sr)SO4 and (Sr, Ca)C??O3orth. solids are interpreted using equilibrium phase diagrams. These studies show that stoichiometric saturation can control, or at least influence, initial congruent dissolution pathways. The results for (Sr, Ca)CO3orth. solids reveal that stoichiometric saturation can also control the initial stages of incongruent dissolution, despite the intrinsic instability of some of the initial solids. In contrast, recrystallisation experiments in the highly soluble KCl-KBr-H2O system demonstrate equilibrium. The excess free energy of mixing calculated for K(Cl, Br) solids is closely modeled by the relation GE = ??KBr??KClRT[a0 + a1(2??KBr-1)], where a0 is 1.40 ?? 0.02, a1, is -0.08 ?? 0.03 at 25??C, and ??KBr and ??KCl are the mole fractions of KBr and KCl in the solids. The phase diagram constructed using this fit reveals an alyotropic maximum located at ??KBr = 0.676 and at a total solubility product, ???? = [K+]([Cl-] + [Br-]) = 15.35. ?? 1990.

Non-equilibrium dynamics from RPMD and CMD.

PubMed

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.

Tidal Heating in Enceladus

NASA Astrophysics Data System (ADS)

Meyer, Jennifer; Wisdom, J.

2007-07-01

The heating in Enceladus in an equilibrium resonant configuration with other saturnian satellites can be estimated independently of the physical properties of Enceladus. Our results update the values obtained for the equilibrium tidal heating found by Lissauer et al. (1984) and Peale (2003). We find that equilibrium tidal heating cannot account for the heat that is observed to be coming from Enceladus, and current heating rates are even less for conventional estimates of the Love number for Enceladus. Even allowing for a much larger dynamic Love number, as can occur in viscoelastic models (Ross and Schubert, 1989), the equilibrium tidal heating is less than the heat observed to be coming from Enceladus. One resolution is that the tidal equilibrium is unstable and that the system oscillates about equilibrium. Yoder (1981) suggested that Enceladus might oscillate about equilibrium if the Q of Enceladus is stress dependent. An alternate suggestion was made by Ojakangas and Stevenson (1986), who emphasized the possible temperature dependence of Q. In these models Enceladus would now be releasing heat stored during a recent high eccentricity phase. However, we have shown that the Ojakangas and Stevenson model does not produce oscillations for parameters appropriate for Enceladus. Other low-order resonance configurations are possible for the saturnian satellites in the past. These include the 3:2 Mimas-Enceladus and the 3:4 Enceladus-Tethys resonances. The latter resonance has no equilibrium because the orbits are diverging, and the former has an equilibrium heating rate of only 0.48 GW. So equilibrium heating at past resonances is no more successful at explaining past resurfacing events than equilibrium heating is at explaining the present activity.

Spontaneous collective synchronization in the Kuramoto model with additional non-local interactions

NASA Astrophysics Data System (ADS)

Gupta, Shamik

2017-10-01

In the context of the celebrated Kuramoto model of globally-coupled phase oscillators of distributed natural frequencies, which serves as a paradigm to investigate spontaneous collective synchronization in many-body interacting systems, we report on a very rich phase diagram in presence of thermal noise and an additional non-local interaction on a one-dimensional periodic lattice. Remarkably, the phase diagram involves both equilibrium and non-equilibrium phase transitions. In two contrasting limits of the dynamics, we obtain exact analytical results for the phase transitions. These two limits correspond to (i) the absence of thermal noise, when the dynamics reduces to that of a non-linear dynamical system, and (ii) the oscillators having the same natural frequency, when the dynamics becomes that of a statistical system in contact with a heat bath and relaxing to a statistical equilibrium state. In the former case, our exact analysis is based on the use of the so-called Ott-Antonsen ansatz to derive a reduced set of nonlinear partial differential equations for the macroscopic evolution of the system. Our results for the case of statistical equilibrium are on the other hand obtained by extending the well-known transfer matrix approach for nearest-neighbor Ising model to consider non-local interactions. The work offers a case study of exact analysis in many-body interacting systems. The results obtained underline the crucial role of additional non-local interactions in either destroying or enhancing the possibility of observing synchrony in mean-field systems exhibiting spontaneous synchronization.

Radiation-induced equilibrium is a balance between tumor cell proliferation and T cell-mediated killing

PubMed Central

Liang, Hua; Deng, Liufu; Chmura, Steven; Burnette, Byron; Liadis, Nicole; Darga, Thomas; Beckett, Michael A.; Lingen, Mark W.; Witt, MaryEllyn; Weichselbaum, Ralph R.; Fu, Yang-Xin

2013-01-01

Local failures following radiation therapy are multifactorial and the contributions of the tumor and the host are complex. Current models of tumor equilibrium suggest that a balance exists between cell birth and cell death due to insufficient angiogenesis, immune effects, or intrinsic cellular factors. We investigated whether host immune responses contribute to radiation induced tumor equilibrium in animal models. We report an essential role for immune cells and their cytokines in suppressing tumor cell regrowth in two experimental animal model systems. Depletion of T cells or neutralization of interferon-gamma reversed radiation-induced equilibrium leading to tumor regrowth. We also demonstrate that PD-L1 blockade augments T cell responses leading to rejection of tumors in radiation induced equilibrium. We identify an active interplay between tumor cells and immune cells that occurs in radiation-induced tumor equilibrium and suggest a potential role for disruption of the PD-L1/PD-1 axis in increasing local tumor control. PMID:23630355

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

NASA Astrophysics Data System (ADS)

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.

Degree of coupling and efficiency of energy converters far-from-equilibrium

NASA Astrophysics Data System (ADS)

Vroylandt, Hadrien; Lacoste, David; Verley, Gatien

2018-02-01

In this paper, we introduce a real symmetric and positive semi-definite matrix, which we call the non-equilibrium conductance matrix, and which generalizes the Onsager response matrix for a system in a non-equilibrium stationary state. We then express the thermodynamic efficiency in terms of the coefficients of this matrix using a parametrization similar to the one used near equilibrium. This framework, then valid arbitrarily far from equilibrium allows to set bounds on the thermodynamic efficiency by a universal function depending only on the degree of coupling between input and output currents. It also leads to new general power-efficiency trade-offs valid for macroscopic machines that are compared to trade-offs previously obtained from uncertainty relations. We illustrate our results on an unicycle heat to heat converter and on a discrete model of a molecular motor.

Olivine-Orthopyroxene Equilibrium in Metal-rich Systems: Applications to Achondrites and Equilibrated Chondrites

NASA Technical Reports Server (NTRS)

Lauretta, D. S.; Benedix, G. K.; McCoy, T. J.

2003-01-01

Olivine and orthopyroxene are major minerals in every type of stony meteorite. The majority of achondritic meteorites and silicate-bearing iron meteorites have experienced high temperatures. If these temperatures persisted for an extended period of time then the iron contents of olivine and orthopyroxene should be in equilibrium. In their study of ungrouped clasts and chondritic meteorites, suggested that the equilibrium compositions of olivine and orthopyroxene should fall on a mixing line between LL chondrites and aubrites. Here we show that this is not necessarily the case and that a range of FeO contents in olivine and orthopyroxene can be in equilibrium with each other. The key parameters that determine the equilibrium Fe content in these minerals are temperature, oxygen fugacity (fO2), and silica activity (aSiO2).

Emergence of currents as a transient quantum effect in nonequilibrium systems

NASA Astrophysics Data System (ADS)

Granot, Er'El; Marchewka, Avi

2011-09-01

Most current calculations are based on equilibrium or semi-equilibrium models. However, except for very special scenarios (like ring configuration), the current cannot exist in equilibrium. Moreover, unlike with equilibrium scenarios, there is no generic approach to confront out-of-equilibrium currents. In this paper we used recent studies on transient quantum mechanics to solve the current, which appears in the presence of very high density gradients and fast transients. It shows that the emerging current appears instantaneously, and although the density beyond the discontinuity is initially negligible the currents there have a finite value, and remain constant for a finite period. It is shown that this nonequilibrium effect can be measured in real experiments (such as cooled rubidium atoms), where the discontinuity is replaced with a finite width (hundreds of nanometers) gradient.

Linear dynamics of classical spin as Mobius transformation

DOE PAGES

Galda, Alexey; Vinokur, Valerii М.

2017-04-26

Though the overwhelming majority of natural processes occur far from the equilibrium, general theoretical approaches to non-equilibrium phase transitions remain scarce. Recent breakthroughs introduced a description of open dissipative systems in terms of non-Hermitian quantum mechanics enabling the identification of a class of non-equilibrium phase transitions associated with the loss of combined parity (reflection) and time-reversal symmetries. Here we report that the time evolution of a single classical spin (e.g. monodomain ferromagnet) governed by the Landau-Lifshitz-Gilbert-Slonczewski equation in the absence of magnetic anisotropy terms is described by a Mobius transformation in complex stereographic coordinates. We identify the parity-time symmetry-breaking phasemore » transition occurring in spin-transfer torque-driven linear spin systems as a transition between hyperbolic and loxodromic classes of Mobius transformations, with the critical point of the transition corresponding to the parabolic transformation. However, this establishes the understanding of non-equilibrium phase transitions as topological transitions in configuration space.« less

Optimal control of a coupled partial and ordinary differential equations system for the assimilation of polarimetry Stokes vector measurements in tokamak free-boundary equilibrium reconstruction with application to ITER

NASA Astrophysics Data System (ADS)

Faugeras, Blaise; Blum, Jacques; Heumann, Holger; Boulbe, Cédric

2017-08-01

The modelization of polarimetry Faraday rotation measurements commonly used in tokamak plasma equilibrium reconstruction codes is an approximation to the Stokes model. This approximation is not valid for the foreseen ITER scenarios where high current and electron density plasma regimes are expected. In this work a method enabling the consistent resolution of the inverse equilibrium reconstruction problem in the framework of non-linear free-boundary equilibrium coupled to the Stokes model equation for polarimetry is provided. Using optimal control theory we derive the optimality system for this inverse problem. A sequential quadratic programming (SQP) method is proposed for its numerical resolution. Numerical experiments with noisy synthetic measurements in the ITER tokamak configuration for two test cases, the second of which is an H-mode plasma, show that the method is efficient and that the accuracy of the identification of the unknown profile functions is improved compared to the use of classical Faraday measurements.

Perspective: Maximum caliber is a general variational principle for dynamical systems

NASA Astrophysics Data System (ADS)

Dixit, Purushottam D.; Wagoner, Jason; Weistuch, Corey; Pressé, Steve; Ghosh, Kingshuk; Dill, Ken A.

2018-01-01

We review here Maximum Caliber (Max Cal), a general variational principle for inferring distributions of paths in dynamical processes and networks. Max Cal is to dynamical trajectories what the principle of maximum entropy is to equilibrium states or stationary populations. In Max Cal, you maximize a path entropy over all possible pathways, subject to dynamical constraints, in order to predict relative path weights. Many well-known relationships of non-equilibrium statistical physics—such as the Green-Kubo fluctuation-dissipation relations, Onsager's reciprocal relations, and Prigogine's minimum entropy production—are limited to near-equilibrium processes. Max Cal is more general. While it can readily derive these results under those limits, Max Cal is also applicable far from equilibrium. We give examples of Max Cal as a method of inference about trajectory distributions from limited data, finding reaction coordinates in bio-molecular simulations, and modeling the complex dynamics of non-thermal systems such as gene regulatory networks or the collective firing of neurons. We also survey its basis in principle and some limitations.

Stability analysis of an equilibrium position in the photogravitational Sitnikov problem

NASA Astrophysics Data System (ADS)

Bardin, B. S.; Avdushkin, A. N.

2018-05-01

We deal with the so-called photogravitational Sitnikov problem, that is we consider rectilinear motion of a body of infinitesimal mass in a field of two graviting and radiating primaries, which have equal masses and act on the body with equal repulsive forces of radiation pressure. The body has equilibrium position in the barycenter of the system. In this paper the stability of the equilibrium position is investigated in detail. In particular, by the study of the linearized system we have found in the plane of parameter values the regions of instability. It appears that the instability regions alternate with stability regions and become very narrower when the eccentricity of the primaries orbits approaches to 1. Outside the instability regions we have performed non-linear stability analysis and shown that the stability of the equilibrium position in the sense of Lyapunov takes place both in resonant and non-resonant cases. The results of the study are represented in a form of stability diagram.

Turning Passive Brownian Motion Into Active Motion

NASA Astrophysics Data System (ADS)

Sevilla, Francisco J.; VáSquez-Arzola, Alejandro; Puga-Cital, Enrique

We consider out-of-equilibrium phenomena, specifically, the pattern of motion of active particles. These particles absorb energy from the environment and transform it into self-locomotion, generally, through complex mechanisms. Though the out-of-equilibrium nature of on the motion of these systems is well recognized, is generally difficult to pinpoint how far from equilibrium these systems are. In this work we elucidate the out-of-equilibrium nature of non-interacting, trapped, active particles, whose pattern of motion is described by a run-and-tumble dynamics. We show that the stationary distributions of these run-and-tumble particles, moving under the effects of an external potential, is equivalent to the stationary distribution of non-interacting, passive Brownian particles moving in the same potential but in an inhomogeneous source of heat. The interest in this topic has recently regrown due to the experimental possibility to design man-made active particles that emulate the ones that exist in the biological realm. F.J.S kindly acknowledges support from Grant UNAM-DGAPA-PAPIIT-IN113114.

Experimental Investigation of Gas/Slag/Matte/Spinel Equilibria in the Cu-Fe-O-S-Si System at 1473 K (1200 °C) and P(SO2) = 0.25 atm

NASA Astrophysics Data System (ADS)

Hidayat, Taufiq; Fallah-Mehrjardi, Ata; Hayes, Peter C.; Jak, Evgueni

2018-04-01

New experimental data were obtained on the gas/slag/matte/spinel equilibria in the Cu-Fe-O-S-Si system at 1473 K (1200 °C) and P(SO2) = 0.25 atm covering Cu concentrations in matte between 42 and 78 wt pct Cu. Accurate measurements were obtained using high-temperature equilibration and the rapid quenching technique, followed by electron-probe X-ray microanalysis of equilibrium phase compositions. The use of spinel substrates made to support the samples ensures equilibrium with this primary phase solid, eliminates crucible contamination, and facilitates direct gas-condensed phase equilibrium and high quenching rates. Particular attention was given to the confirmation of the achievement of equilibrium. The results quantify the relationship between Cu in matte and oxygen partial pressure, sulfur in matte, oxygen in matte, Fe/SiO2 at slag liquidus, sulfur in slag, and dissolved copper in slag.

Heat Transfer and Fluid Transport of Supercritical CO 2 in Enhanced Geothermal System with Local Thermal Non-equilibrium Model

DOE PAGES

Zhang, Le; Luo, Feng; Xu, Ruina; ...

2014-12-31

The heat transfer and fluid transport of supercritical CO 2 in enhanced geothermal system (EGS) is studied numerically with local thermal non-equilibrium model, which accounts for the temperature difference between solid matrix and fluid components in porous media and uses two energy equations to describe heat transfer in the solid matrix and in the fluid, respectively. As compared with the previous results of our research group, the effect of local thermal non-equilibrium mainly depends on the volumetric heat transfer coefficient ah, which has a significant effect on the production temperature at reservoir outlet and thermal breakthrough time. The uniformity ofmore » volumetric heat transfer coefficient ah has little influence on the thermal breakthrough time, but the temperature difference become more obvious with time after thermal breakthrough with this simulation model. The thermal breakthrough time reduces and the effect of local thermal non-equilibrium becomes significant with decreasing ah.« less

Assembly of hard spheres in a cylinder: a computational and experimental study.

PubMed

Fu, Lin; Bian, Ce; Shields, C Wyatt; Cruz, Daniela F; López, Gabriel P; Charbonneau, Patrick

2017-05-14

Hard spheres are an important benchmark of our understanding of natural and synthetic systems. In this work, colloidal experiments and Monte Carlo simulations examine the equilibrium and out-of-equilibrium assembly of hard spheres of diameter σ within cylinders of diameter σ≤D≤ 2.82σ. Although phase transitions formally do not exist in such systems, marked structural crossovers can nonetheless be observed. Over this range of D, we find in simulations that structural crossovers echo the structural changes in the sequence of densest packings. We also observe that the out-of-equilibrium self-assembly depends on the compression rate. Slow compression approximates equilibrium results, while fast compression can skip intermediate structures. Crossovers for which no continuous line-slip exists are found to be dynamically unfavorable, which is the main source of this difference. Results from colloidal sedimentation experiments at low diffusion rate are found to be consistent with the results of fast compressions, as long as appropriate boundary conditions are used.

Perspective: Maximum caliber is a general variational principle for dynamical systems.

PubMed

Dixit, Purushottam D; Wagoner, Jason; Weistuch, Corey; Pressé, Steve; Ghosh, Kingshuk; Dill, Ken A

2018-01-07

We review here Maximum Caliber (Max Cal), a general variational principle for inferring distributions of paths in dynamical processes and networks. Max Cal is to dynamical trajectories what the principle of maximum entropy is to equilibrium states or stationary populations. In Max Cal, you maximize a path entropy over all possible pathways, subject to dynamical constraints, in order to predict relative path weights. Many well-known relationships of non-equilibrium statistical physics-such as the Green-Kubo fluctuation-dissipation relations, Onsager's reciprocal relations, and Prigogine's minimum entropy production-are limited to near-equilibrium processes. Max Cal is more general. While it can readily derive these results under those limits, Max Cal is also applicable far from equilibrium. We give examples of Max Cal as a method of inference about trajectory distributions from limited data, finding reaction coordinates in bio-molecular simulations, and modeling the complex dynamics of non-thermal systems such as gene regulatory networks or the collective firing of neurons. We also survey its basis in principle and some limitations.

Bus-based park-and-ride system: a stochastic model on multimodal network with congestion pricing schemes

NASA Astrophysics Data System (ADS)

Liu, Zhiyuan; Meng, Qiang

2014-05-01

This paper focuses on modelling the network flow equilibrium problem on a multimodal transport network with bus-based park-and-ride (P&R) system and congestion pricing charges. The multimodal network has three travel modes: auto mode, transit mode and P&R mode. A continuously distributed value-of-time is assumed to convert toll charges and transit fares to time unit, and the users' route choice behaviour is assumed to follow the probit-based stochastic user equilibrium principle with elastic demand. These two assumptions have caused randomness to the users' generalised travel times on the multimodal network. A comprehensive network framework is first defined for the flow equilibrium problem with consideration of interactions between auto flows and transit (bus) flows. Then, a fixed-point model with unique solution is proposed for the equilibrium flows, which can be solved by a convergent cost averaging method. Finally, the proposed methodology is tested by a network example.

Advanced methods for preparation and characterization of infrared detector materials. [mercury cadmium telluride alloys

NASA Technical Reports Server (NTRS)

Lehoczky, S. L.; Szofran, F. R.

1981-01-01

Differential thermal analysis data were obtained on mercury cadmium telluride alloys in order to establish the liquidus temperatures for the various alloy compositions. Preliminary theoretical analyses was performed to establish the ternary phase equilibrium parameters for the metal rich region of the phase diagram. Liquid-solid equilibrium parameters were determined for the pseudobinary alloy system. Phase equilibrium was calculated and Hg(l-x) Cd(x) Te alloys were directionally solidified from pseudobinary melts. Electrical resistivity and Hall coefficient measurements were obtained.

Bright solitons in non-equilibrium coherent quantum matter

PubMed Central

Pinsker, F.; Flayac, H.

2016-01-01

We theoretically demonstrate a mechanism for bright soliton generation in spinor non-equilibrium Bose–Einstein condensates made of atoms or quasi-particles such as polaritons in semiconductor microcavities. We give analytical expressions for bright (half) solitons as minimizing functions of a generalized non-conservative Lagrangian elucidating the unique features of inter and intra-competition in non-equilibrium systems. The analytical results are supported by a detailed numerical analysis that further shows the rich soliton dynamics inferred by their instability and mutual cross-interactions. PMID:26997892

Dynamics of tethered satellites in the vicinity of the Lagrangian point L2 of the Earth-Moon system

NASA Astrophysics Data System (ADS)

Baião, M. F.; Stuchi, T. J.

2017-08-01

This paper analyzes the dynamical evolution of satellites formed by two masses connected by a cable— tethered satellites. We derive the Lagrangian equations of motion in the neighborhood of the collinear equilibrium points, especially for the L2 , of the restricted problem of three bodies. The rigid body configuration is expanded in Legendre polynomials up to fourth degree. We present some numerical simulations of the influence of the parameters such as cable length, mass ratio and initial conditions in the behavior of the tethered satellites. The equation for the collinear equilibrium point is derived and numerically solved. The evolution of the equilibria with the variation of the cable length as a parameter is studied. We also present a discussion of the linear stability around these equilibria. Based on this analysis calculate some unstable Lyapunov orbits associated to these equilibrium points. We found periodic orbits in which the tether travels parallel to itself without involving the angular motion. The numerical applications are focused on the Earth-Moon system. However, the general character of the equations allows applications to the L1 equilibrium and obviously to systems other than the Earth-Moon.

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

NASA Astrophysics Data System (ADS)

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.

Quasi-equilibria in reduced Liouville spaces.

PubMed

Halse, Meghan E; Dumez, Jean-Nicolas; Emsley, Lyndon

2012-06-14

The quasi-equilibrium behaviour of isolated nuclear spin systems in full and reduced Liouville spaces is discussed. We focus in particular on the reduced Liouville spaces used in the low-order correlations in Liouville space (LCL) simulation method, a restricted-spin-space approach to efficiently modelling the dynamics of large networks of strongly coupled spins. General numerical methods for the calculation of quasi-equilibrium expectation values of observables in Liouville space are presented. In particular, we treat the cases of a time-independent Hamiltonian, a time-periodic Hamiltonian (with and without stroboscopic sampling) and powder averaging. These quasi-equilibrium calculation methods are applied to the example case of spin diffusion in solid-state nuclear magnetic resonance. We show that there are marked differences between the quasi-equilibrium behaviour of spin systems in the full and reduced spaces. These differences are particularly interesting in the time-periodic-Hamiltonian case, where simulations carried out in the reduced space demonstrate ergodic behaviour even for small spins systems (as few as five homonuclei). The implications of this ergodic property on the success of the LCL method in modelling the dynamics of spin diffusion in magic-angle spinning experiments of powders is discussed.

Exploring sensitivity of a multistate occupancy model to inform management decisions

USGS Publications Warehouse

Green, A.W.; Bailey, L.L.; Nichols, J.D.

2011-01-01

Dynamic occupancy models are often used to investigate questions regarding the processes that influence patch occupancy and are prominent in the fields of population and community ecology and conservation biology. Recently, multistate occupancy models have been developed to investigate dynamic systems involving more than one occupied state, including reproductive states, relative abundance states and joint habitat-occupancy states. Here we investigate the sensitivities of the equilibrium-state distribution of multistate occupancy models to changes in transition rates. We develop equilibrium occupancy expressions and their associated sensitivity metrics for dynamic multistate occupancy models. To illustrate our approach, we use two examples that represent common multistate occupancy systems. The first example involves a three-state dynamic model involving occupied states with and without successful reproduction (California spotted owl Strix occidentalis occidentalis), and the second involves a novel way of using a multistate occupancy approach to accommodate second-order Markov processes (wood frog Lithobates sylvatica breeding and metamorphosis). In many ways, multistate sensitivity metrics behave in similar ways as standard occupancy sensitivities. When equilibrium occupancy rates are low, sensitivity to parameters related to colonisation is high, while sensitivity to persistence parameters is greater when equilibrium occupancy rates are high. Sensitivities can also provide guidance for managers when estimates of transition probabilities are not available. Synthesis and applications. Multistate models provide practitioners a flexible framework to define multiple, distinct occupied states and the ability to choose which state, or combination of states, is most relevant to questions and decisions about their own systems. In addition to standard multistate occupancy models, we provide an example of how a second-order Markov process can be modified to fit a multistate framework. Assuming the system is near equilibrium, our sensitivity analyses illustrate how to investigate the sensitivity of the system-specific equilibrium state(s) to changes in transition rates. Because management will typically act on these transition rates, sensitivity analyses can provide valuable information about the potential influence of different actions and when it may be prudent to shift the focus of management among the various transition rates. ?? 2011 The Authors. Journal of Applied Ecology ?? 2011 British Ecological Society.

The Grell-Freitas Convection Parameterization: Recent Developments and Applications Within the NASA GEOS Global Model

NASA Technical Reports Server (NTRS)

Freitas, Saulo R.; Grell, Georg; Molod, Andrea; Thompson, Matthew A.

2017-01-01

We implemented and began to evaluate an alternative convection parameterization for the NASA Goddard Earth Observing System (GEOS) global model. The parameterization is based on the mass flux approach with several closures, for equilibrium and non-equilibrium convection, and includes scale and aerosol awareness functionalities. Recently, the scheme has been extended to a tri-modal spectral size approach to simulate the transition from shallow, mid, and deep convection regimes. In addition, the inclusion of a new closure for non-equilibrium convection resulted in a substantial gain of realism in model simulation of the diurnal cycle of convection over the land. Here, we briefly introduce the recent developments, implementation, and preliminary results of this parameterization in the NASA GEOS modeling system.

Analysis of the equilibrium trip cost accounting for the fuel cost in a single-lane traffic system without late arrival

NASA Astrophysics Data System (ADS)

Tang, Tie-Qiao; Wang, Tao; Chen, Liang; Huang, Hai-Jun

2018-01-01

In this paper, we introduce the fuel cost into each commuter's trip cost, define a new trip cost without late arrival and its corresponding equilibrium state, and use a car-following model to explore the impacts of the fuel cost on each commuter's departure time, departure interval, arrival time, arrival interval, traveling time, early arrival time and trip cost at the above equilibrium state. The numerical results show that considering the fuel cost in each commuter's trip cost has positive impacts on his trip cost and fuel cost, and the traffic situation in the system without late arrival, i.e., each commuter should explicitly consider the fuel cost in his trip cost.

Kinetic equation and nonequilibrium entropy for a quasi-two-dimensional gas.

PubMed

Brey, J Javier; Maynar, Pablo; García de Soria, M I

2016-10-01

A kinetic equation for a dilute gas of hard spheres confined between two parallel plates separated a distance smaller than two particle diameters is derived. It is a Boltzmann-like equation, which incorporates the effect of the confinement on the particle collisions. A function S(t) is constructed by adding to the Boltzmann expression a confinement contribution. Then it is shown that for the solutions of the kinetic equation, S(t) increases monotonically in time, until the system reaches a stationary inhomogeneous state, when S becomes the equilibrium entropy of the confined system as derived from equilibrium statistical mechanics. From the entropy, other equilibrium properties are obtained, and molecular dynamics simulations are used to verify some of the theoretical predictions.

Non-equilibrium quantum heat machines

NASA Astrophysics Data System (ADS)

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.

The Lack of Chemical Equilibrium does not Preclude the Use of the Classical Nucleation Theory in Circumstellar Outflows

NASA Technical Reports Server (NTRS)

Paquette, John A.; Nuth, Joseph A., III

2011-01-01

Classical nucleation theory has been used in models of dust nucleation in circumstellar outflows around oxygen-rich asymptotic giant branch stars. One objection to the application of classical nucleation theory (CNT) to astrophysical systems of this sort is that an equilibrium distribution of clusters (assumed by CNT) is unlikely to exist in such conditions due to a low collision rate of condensable species. A model of silicate grain nucleation and growth was modified to evaluate the effect of a nucleation flux orders of magnitUde below the equilibrium value. The results show that a lack of chemical equilibrium has only a small effect on the ultimate grain distribution.

Non-equilibrium Properties of a Pumped-Decaying Bose-Condensed Electron–Hole Gas in the BCS–BEC Crossover Region

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hanai, R.; Littlewood, P. B.; Ohashi, Y.

2016-03-01

We theoretically investigate a Bose-condensed exciton gas out of equilibrium. Within the framework of the combined BCS-Leggett strong-coupling theory with the non-equilibrium Keldysh formalism, we show how the Bose-Einstein condensation (BEC) of excitons is suppressed to eventually disappear, when the system is in the non-equilibrium steady state. The supply of electrons and holes from the bath is shown to induce quasi-particle excitations, leading to the partial occupation of the upper branch of Bogoliubov single-particle excitation spectrum. We also discuss how this quasi-particle induction is related to the suppression of exciton BEC, as well as the stability of the steady state.

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water

PubMed Central

Wu, Xiongwu; Brooks, Bernard R.

2015-01-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66’s pKa. PMID:26506245

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.

PubMed

Wu, Xiongwu; Brooks, Bernard R

2015-10-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66's pKa.

Editorial: Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems

NASA Astrophysics Data System (ADS)

Cazalilla, M. A.; Rigol, M.

2010-05-01

The dynamics and thermalization of classical systems have been extensively studied in the past. However, the corresponding quantum phenomena remain, to a large extent, uncharted territory. Recent experiments with ultracold quantum gases have at last allowed exploration of the coherent dynamics of isolated quantum systems, as well as observation of non-equilibrium phenomena that challenge our current understanding of the dynamics of quantum many-body systems. These experiments have also posed many new questions. How can we control the dynamics to engineer new states of matter? Given that quantum dynamics is unitary, under which conditions can we expect observables of the system to reach equilibrium values that can be predicted by conventional statistical mechanics? And, how do the observables dynamically approach their statistical equilibrium values? Could the approach to equilibrium be hampered if the system is trapped in long-lived metastable states characterized, for example, by a certain distribution of topological defects? How does the dynamics depend on the way the system is perturbed, such as changing, as a function of time and at a given rate, a parameter across a quantum critical point? What if, conversely, after relaxing to a steady state, the observables cannot be described by the standard equilibrium ensembles of statistical mechanics? How would they depend on the initial conditions in addition to the other properties of the system, such as the existence of conserved quantities? The search for answers to questions like these is fundamental to a new research field that is only beginning to be explored, and to which researchers with different backgrounds, such as nuclear, atomic, and condensed-matter physics, as well as quantum optics, can make, and are making, important contributions. This body of knowledge has an immediate application to experiments in the field of ultracold atomic gases, but can also fundamentally change the way we approach and understand many-body quantum systems. This focus issue of New Journal Physics brings together both experimentalists and theoreticians working on these problems to provide a comprehensive picture of the state of the field. Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems Contents Spin squeezing of high-spin, spatially extended quantum fields Jay D Sau, Sabrina R Leslie, Marvin L Cohen and Dan M Stamper-Kurn Thermodynamic entropy of a many-body energy eigenstate J M Deutsch Ground states and dynamics of population-imbalanced Fermi condensates in one dimension Masaki Tezuka and Masahito Ueda Relaxation dynamics in the gapped XXZ spin-1/2 chain Jorn Mossel and Jean-Sébastien Caux Canonical thermalization Peter Reimann Minimally entangled typical thermal state algorithms E M Stoudenmire and Steven R White Manipulation of the dynamics of many-body systems via quantum control methods Julie Dinerman and Lea F Santos Multimode analysis of non-classical correlations in double-well Bose-Einstein condensates Andrew J Ferris and Matthew J Davis Thermalization in a quasi-one-dimensional ultracold bosonic gas I E Mazets and J Schmiedmayer Two simple systems with cold atoms: quantum chaos tests and non-equilibrium dynamics Cavan Stone, Yassine Ait El Aoud, Vladimir A Yurovsky and Maxim Olshanii On the speed of fluctuations around thermodynamic equilibrium Noah Linden, Sandu Popescu, Anthony J Short and Andreas Winter A quantum central limit theorem for non-equilibrium systems: exact local relaxation of correlated states M Cramer and J Eisert Quantum quench dynamics of the sine-Gordon model in some solvable limits A Iucci and M A Cazalilla Nonequilibrium quantum dynamics of atomic dark solitons A D Martin and J Ruostekoski Quantum quenches in the anisotropic spin-1⁄2 Heisenberg chain: different approaches to many-body dynamics far from equilibrium Peter Barmettler, Matthias Punk, Vladimir Gritsev, Eugene Demler and Ehud Altman Crossover from adiabatic to sudden interaction quenches in the Hubbard model: prethermalization and non-equilibrium dynamics Michael Moeckel and Stefan Kehrein Quantum quenches in integrable field theories Davide Fioretto and Giuseppe Mussardo Dynamical delocalization of Majorana edge states by sweeping across a quantum critical point A Bermudez, L Amico and M A Martin-Delgado Thermometry with spin-dependent lattices D McKay and B DeMarco Near-adiabatic parameter changes in correlated systems: influence of the ramp protocol on the excitation energy Martin Eckstein and Marcus Kollar Sudden change of the thermal contact between two quantum systems J Restrepo and S Camalet Reflection of a Lieb-Liniger wave packet from the hard-wall potential D Jukić and H Buljan Probing interaction-induced ferromagnetism in optical superlattices J von Stecher, E Demler, M D Lukin and A M Rey Sudden interaction quench in the quantum sine-Gordon model Javier Sabio and Stefan Kehrein Dynamics of an inhomogeneous quantum phase transition Jacek Dziarmaga and Marek M Rams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Siol, Sebastian; Holder, Aaron; Ortiz, Brenden R.

Here, the controlled decomposition of metastable alloys is an attractive route to form nanostructured thermoelectric materials with reduced thermal conductivity. The ternary SnTe–MnTe and SnTe–SnSe heterostructural alloys have been demonstrated as promising materials for thermoelectric applications. In this work, the quaternary Sn 1–yMnyTe 1–xSe x phase space serves as a relevant model system to explore how a combination of computational and combinatorial-growth methods can be used to study equilibrium and non-equilibrium solubility limits. Results from first principle calculations indicate low equilibrium solubility for x,y < 0.05 that are in good agreement with results obtained from bulk equilibrium synthesis experiments andmore » predict significantly higher spinodal limits. An experimental screening using sputtered combinatorial thin film sample libraries showed a remarkable increase in non-equilibrium solubility for x,y > 0.2. These theoretical and experimental results were used to guide the bulk synthesis of metastable alloys. The ability to reproduce the non-equilibrium solubility levels in bulk materials indicates that such theoretical calculations and combinatorial growth can inform bulk synthetic routes. Further, the large difference between equilibrium and non-equilibrium solubility limits in Sn 1–yMn yTe 1–xSe x indicates these metastable alloys are attractive in terms of nano-precipitate formation for potential thermoelectric applications.« less

Liquid-Vapor Equilibrium of Multicomponent Cryogenic Systems

NASA Technical Reports Server (NTRS)

Thompson, W. Reid; Calado, Jorge C. G.; Zollweg, John A.

1990-01-01

Liquid-vapor and solid-vapor equilibria at low to moderate pressures and low temperatures are important in many solar system environments, including the surface and clouds of Titan, the clouds of Uranus and Neptune, and the surfaces of Mars and Triton. The familiar cases of ideal behavior are limiting cases of a general thermodynamic representation for the vapor pressure of each component in a homogeneous multicomponent system. The fundamental connections of laboratory measurements to thermodynamic models are through the Gibbs-Duhem relation and the Gibbs-Helmholtz relation. Using laboratory measurements of the total pressure, temperature, and compositions of the liquid and vapor phases at equilibrium, the values of these parameters can be determined. The resulting model for vapor-liquid equilibrium can then conveniently and accurately be used to calculate pressures, compositions, condensation altitudes, and their dependencies on changing climatic conditions. A specific system being investigated is CH4-C2H6-N2, at conditions relevant to Titan's surface and atmosphere. Discussed are: the modeling of existing data on CH4-N2, with applications to the composition of Titan's condensate clouds; some new measurements on the CH4-C2H6 binary, using a high-precision static/volumetric system, and on the C2H6-N2 binary, using the volumetric system and a sensitive cryogenic flow calorimeter; and describe a new cryogenic phase-equilibrium vessel with which we are beginning a detailed, systematic study of the three constituent binaries and the ternary CH4-C2H6-N2 system at temperatures ranging from 80 to 105 K and pressures from 0.1 to 7 bar.

Radiative entropy generation in a gray absorbing, emitting, and scattering planar medium at radiative equilibrium

NASA Astrophysics Data System (ADS)

Sadeghi, Pegah; Safavinejad, Ali

2017-11-01

Radiative entropy generation through a gray absorbing, emitting, and scattering planar medium at radiative equilibrium with diffuse-gray walls is investigated. The radiative transfer equation and radiative entropy generation equations are solved using discrete ordinates method. Components of the radiative entropy generation are considered for two different boundary conditions: two walls are at a prescribed temperature and mixed boundary conditions, which one wall is at a prescribed temperature and the other is at a prescribed heat flux. The effect of wall emissivities, optical thickness, single scattering albedo, and anisotropic-scattering factor on the entropy generation is attentively investigated. The results reveal that entropy generation in the system mainly arises from irreversible radiative transfer at wall with lower temperature. Total entropy generation rate for the system with prescribed temperature at walls remarkably increases as wall emissivity increases; conversely, for system with mixed boundary conditions, total entropy generation rate slightly decreases. Furthermore, as the optical thickness increases, total entropy generation rate remarkably decreases for the system with prescribed temperature at walls; nevertheless, for the system with mixed boundary conditions, total entropy generation rate increases. The variation of single scattering albedo does not considerably affect total entropy generation rate. This parametric analysis demonstrates that the optical thickness and wall emissivities have a significant effect on the entropy generation in the system at radiative equilibrium. Considering the parameters affecting radiative entropy generation significantly, provides an opportunity to optimally design or increase overall performance and efficiency by applying entropy minimization techniques for the systems at radiative equilibrium.

Equilibrium Noise in Ion Selective Field Effect Transistors.

DTIC Science & Technology

1982-07-21

face. These parameters have been evaluated for several ion-selective membranes. DD I JAN ") 1473 EDITION or I Mov 09SIS OSSOLETE ONi 0102-LF-0146601...the "integrated circuit" noise on the processing parameters which were different for the two laboratories. This variability in the "integrated circuit...systems and is useful in the identification of the parameters limiting the performance of -11- these systems. In thermodynamic equilibrium, every

Existence and Hadamard well-posedness of a system of simultaneous generalized vector quasi-equilibrium problems.

PubMed

Zhang, Wenyan; Zeng, Jing

2017-01-01

An existence result for the solution set of a system of simultaneous generalized vector quasi-equilibrium problems (for short, (SSGVQEP)) is obtained, which improves Theorem 3.1 of the work of Ansari et al. (J. Optim. Theory Appl. 127:27-44, 2005). Moreover, a definition of Hadamard-type well-posedness for (SSGVQEP) is introduced and sufficient conditions for Hadamard well-posedness of (SSGVQEP) are established.

Rational design of functional and tunable oscillating enzymatic networks

NASA Astrophysics Data System (ADS)

Semenov, Sergey N.; Wong, Albert S. Y.; van der Made, R. Martijn; Postma, Sjoerd G. J.; Groen, Joost; van Roekel, Hendrik W. H.; de Greef, Tom F. A.; Huck, Wilhelm T. S.

2015-02-01

Life is sustained by complex systems operating far from equilibrium and consisting of a multitude of enzymatic reaction networks. The operating principles of biology's regulatory networks are known, but the in vitro assembly of out-of-equilibrium enzymatic reaction networks has proved challenging, limiting the development of synthetic systems showing autonomous behaviour. Here, we present a strategy for the rational design of programmable functional reaction networks that exhibit dynamic behaviour. We demonstrate that a network built around autoactivation and delayed negative feedback of the enzyme trypsin is capable of producing sustained oscillating concentrations of active trypsin for over 65 h. Other functions, such as amplification, analog-to-digital conversion and periodic control over equilibrium systems, are obtained by linking multiple network modules in microfluidic flow reactors. The methodology developed here provides a general framework to construct dissipative, tunable and robust (bio)chemical reaction networks.

Nonlinear dynamics of confined thin liquid-vapor bilayer systems with phase change

NASA Astrophysics Data System (ADS)

Kanatani, Kentaro; Oron, Alexander

2011-03-01

We numerically investigate the nonlinear evolution of the interface of a thin liquid-vapor bilayer system confined by rigid horizontal walls from both below and above. The lateral variation of the vapor pressure arising from phase change is taken into account in the present analysis. When the liquid (vapor) is heated (cooled) and gravity acts toward the liquid, the deflection of the interface monotonically grows, leading to a rupture of the vapor layer, whereas nonruptured stationary states are found when the liquid (vapor) is cooled (heated) and gravity acts toward the vapor. In the latter case, vapor-flow-driven convective cells are found in the liquid phase in the stationary state. The average vapor pressure and interface temperature deviate from their equilibrium values once the interface departs from the flat equilibrium state. Thermocapillarity does not have a significant effect near the thermodynamic equilibrium, but becomes important if the system significantly deviates from it.

Correlation-induced superconductivity dynamically stabilized and enhanced by laser irradiation.

PubMed

Ido, Kota; Ohgoe, Takahiro; Imada, Masatoshi

2017-08-01

Studies on out-of-equilibrium dynamics have paved a way to realize a new state of matter. Superconductor-like properties above room temperatures recently suggested to be in copper oxides achieved by selectively exciting vibrational phonon modes by laser have inspired studies on an alternative and general strategy to be pursued for high-temperature superconductivity. We show that the superconductivity can be enhanced by irradiating laser to correlated electron systems owing to two mechanisms: First, the effective attractive interaction of carriers is enhanced by the dynamical localization mechanism, which drives the system into strong coupling regions. Second, the irradiation allows reaching uniform and enhanced superconductivity dynamically stabilized without deteriorating into equilibrium inhomogeneities that suppress superconductivity. The dynamical superconductivity is subject to the Higgs oscillations during and after the irradiation. Our finding sheds light on a way to enhance superconductivity that is inaccessible in equilibrium in strongly correlated electron systems.

Thermodynamic Study of Solid-Liquid Equilibrium in NaCl-NaBr-H2O System at 288.15 K

NASA Astrophysics Data System (ADS)

Li, Dan; Meng, Ling-zong; Deng, Tian-long; Guo, Ya-fei; Fu, Qing-Tao

2018-06-01

The solubility data, composition of the solid solution and refractive indices of the NaCl-NaBr-H2O system at 288.15 K were studied with the isothermal equilibrium dissolution method. The solubility diagram and refractive index diagram of this system were plotted at 288.15 K. The solubility diagram consists of two crystallization zones for solid solution Na(Cl,Br) · 2H2O and Na(Cl,Br), one invariant points cosaturated with two solid solution and two univariant solubility isothermal curves. On the basis of Pitzer and Harvie-Weare (HW) chemical models, the composition equations and solubility equilibrium constant equations of the solid solutions at 288.15 K were acquired using the solubility data, the composition of solid solutions, and binary Pitzer parameters. The solubilities calculated using the new method combining the equations are in good agreement with the experimental data.

Non-canonical distribution and non-equilibrium transport beyond weak system-bath coupling regime: A polaron transformation approach

NASA Astrophysics Data System (ADS)

Xu, Dazhi; Cao, Jianshu

2016-08-01

The concept of polaron, emerged from condense matter physics, describes the dynamical interaction of moving particle with its surrounding bosonic modes. This concept has been developed into a useful method to treat open quantum systems with a complete range of system-bath coupling strength. Especially, the polaron transformation approach shows its validity in the intermediate coupling regime, in which the Redfield equation or Fermi's golden rule will fail. In the polaron frame, the equilibrium distribution carried out by perturbative expansion presents a deviation from the canonical distribution, which is beyond the usual weak coupling assumption in thermodynamics. A polaron transformed Redfield equation (PTRE) not only reproduces the dissipative quantum dynamics but also provides an accurate and efficient way to calculate the non-equilibrium steady states. Applications of the PTRE approach to problems such as exciton diffusion, heat transport and light-harvesting energy transfer are presented.

Access point selection game with mobile users using correlated equilibrium.

PubMed

Sohn, Insoo

2015-01-01

One of the most important issues in wireless local area network (WLAN) systems with multiple access points (APs) is the AP selection problem. Game theory is a mathematical tool used to analyze the interactions in multiplayer systems and has been applied to various problems in wireless networks. Correlated equilibrium (CE) is one of the powerful game theory solution concepts, which is more general than the Nash equilibrium for analyzing the interactions in multiplayer mixed strategy games. A game-theoretic formulation of the AP selection problem with mobile users is presented using a novel scheme based on a regret-based learning procedure. Through convergence analysis, we show that the joint actions based on the proposed algorithm achieve CE. Simulation results illustrate that the proposed algorithm is effective in a realistic WLAN environment with user mobility and achieves maximum system throughput based on the game-theoretic formulation.

Access Point Selection Game with Mobile Users Using Correlated Equilibrium

PubMed Central

Sohn, Insoo

2015-01-01

One of the most important issues in wireless local area network (WLAN) systems with multiple access points (APs) is the AP selection problem. Game theory is a mathematical tool used to analyze the interactions in multiplayer systems and has been applied to various problems in wireless networks. Correlated equilibrium (CE) is one of the powerful game theory solution concepts, which is more general than the Nash equilibrium for analyzing the interactions in multiplayer mixed strategy games. A game-theoretic formulation of the AP selection problem with mobile users is presented using a novel scheme based on a regret-based learning procedure. Through convergence analysis, we show that the joint actions based on the proposed algorithm achieve CE. Simulation results illustrate that the proposed algorithm is effective in a realistic WLAN environment with user mobility and achieves maximum system throughput based on the game-theoretic formulation. PMID:25785726

A Simple Global View of Fuel Burnup

NASA Astrophysics Data System (ADS)

Sekimoto, Hiroshi

2017-01-01

Reactor physics and fuel burnup are discussed in order to obtain a simple global view of the effects of nuclear reactor characteristics to fuel cycle system performance. It may provide some idea of free thinking and overall vision, though it is still a small part of nuclear energy system. At the beginning of this lecture, governing equations for nuclear reactors are presented. Since the set of these equations is so big and complicated, it is simplified by imposing some extreme conditions and the nuclear equilibrium equation is derived. Some features of future nuclear equilibrium state are obtained by solving this equation. The contribution of a nucleus charged into reactor core to the system performance indexes such as criticality is worth for understanding the importance of each nuclide. It is called nuclide importance and can be evaluated by using the equations adjoint to the nuclear equilibrium equation. Examples of some importances and their application to criticalily search problem are presented.

Experimental Determination of Dynamical Lee-Yang Zeros

NASA Astrophysics Data System (ADS)

Brandner, Kay; Maisi, Ville F.; Pekola, Jukka P.; Garrahan, Juan P.; Flindt, Christian

2017-05-01

Statistical physics provides the concepts and methods to explain the phase behavior of interacting many-body systems. Investigations of Lee-Yang zeros—complex singularities of the free energy in systems of finite size—have led to a unified understanding of equilibrium phase transitions. The ideas of Lee and Yang, however, are not restricted to equilibrium phenomena. Recently, Lee-Yang zeros have been used to characterize nonequilibrium processes such as dynamical phase transitions in quantum systems after a quench or dynamic order-disorder transitions in glasses. Here, we experimentally realize a scheme for determining Lee-Yang zeros in such nonequilibrium settings. We extract the dynamical Lee-Yang zeros of a stochastic process involving Andreev tunneling between a normal-state island and two superconducting leads from measurements of the dynamical activity along a trajectory. From the short-time behavior of the Lee-Yang zeros, we predict the large-deviation statistics of the activity which is typically difficult to measure. Our method paves the way for further experiments on the statistical mechanics of many-body systems out of equilibrium.

Non-equilibrium thermodynamics of harmonically trapped bosons

NASA Astrophysics Data System (ADS)

Ángel García-March, Miguel; Fogarty, Thomás; Campbell, Steve; Busch, Thomas; Paternostro, Mauro

2016-10-01

We apply the framework of non-equilibrium quantum thermodynamics to the physics of quenched small-sized bosonic quantum gases in a one-dimensional harmonic trap. We show that dynamical orthogonality can occur in these few-body systems with strong interactions after a quench and we find its occurrence analytically for an infinitely repulsive pair of atoms. We further show this phenomena is related to the fundamental excitations that dictate the dynamics from the spectral function. We establish a clear qualitative link between the amount of (irreversible) work performed on the system and the establishment of entanglement. We extend our analysis to multipartite systems by examining the case of three trapped atoms. We show the initial (pre-quench) interactions play a vital role in determining the dynamical features, while the qualitative features of the two particle case appear to remain valid. Finally, we propose the use of the atomic density profile as a readily accessible indicator of the non-equilibrium properties of the systems in question.

Modelling Equilibrium and Fractional Crystallization in the System MgO-FeO-CaO-Al2O3-SiO2

NASA Technical Reports Server (NTRS)

Herbert, F.

1985-01-01

A mathematical modelling technique for use in petrogenesis calculations in the system MgO-FeO-CaO-Al2O3-SiO2 is reported. Semiempirical phase boundary and elemental distribution information was combined with mass balance to compute approximate equilibrium crystallization paths for arbitrary system compositions. The calculation is applicable to a range of system compositions and fractionation calculations are possible. The goal of the calculation is the computation of the composition and quantity of each phase present as a function of the degree of solidification. The degree of solidification is parameterized by the heat released by the solidifying phases. The mathematical requirement for the solution of this problem is: (1) An equation constraining the composition of the magma for each solid phase in equilibrium with the liquidus phase, and (2) an equation for each solid phase and each component giving the distribution of that element between that phase and the magma.

Experimental Liquidus Studies of the Pb-Cu-Si-O System in Equilibrium with Metallic Pb-Cu Alloys

NASA Astrophysics Data System (ADS)

Shevchenko, M.; Nicol, S.; Hayes, P. C.; Jak, E.

2018-03-01

Phase equilibria of the Pb-Cu-Si-O system have been investigated in the temperature range from 1073 K to 1673 K (800 °C to 1400 °C) for oxide liquid (slag) in equilibrium with solid Cu metal and/or liquid Pb-Cu alloy, and solid oxide phases: (a) quartz or tridymite (SiO2) and (b) cuprite (Cu2O). High-temperature equilibration on silica or copper substrates was performed, followed by quenching, and direct measurement of Pb, Cu, and Si concentrations in the liquid and solid phases using the electron probe X-ray microanalysis has been employed to accurately characterize the system in equilibrium with Cu or Pb-Cu metal. All results are projected onto the PbO-"CuO0.5"-SiO2 plane for presentation purposes. The present study is the first-ever systematic investigation of this system to describe the slag liquidus temperatures in the silica and cuprite primary phase fields.

Driven Langevin systems: fluctuation theorems and faithful dynamics

NASA Astrophysics Data System (ADS)

Sivak, David; Chodera, John; Crooks, Gavin

2014-03-01

Stochastic differential equations of motion (e.g., Langevin dynamics) provide a popular framework for simulating molecular systems. Any computational algorithm must discretize these equations, yet the resulting finite time step integration schemes suffer from several practical shortcomings. We show how any finite time step Langevin integrator can be thought of as a driven, nonequilibrium physical process. Amended by an appropriate work-like quantity (the shadow work), nonequilibrium fluctuation theorems can characterize or correct for the errors introduced by the use of finite time steps. We also quantify, for the first time, the magnitude of deviations between the sampled stationary distribution and the desired equilibrium distribution for equilibrium Langevin simulations of solvated systems of varying size. We further show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts.

Fuel-Mediated Transient Clustering of Colloidal Building Blocks.

PubMed

van Ravensteijn, Bas G P; Hendriksen, Wouter E; Eelkema, Rienk; van Esch, Jan H; Kegel, Willem K

2017-07-26

Fuel-driven assembly operates under the continuous influx of energy and results in superstructures that exist out of equilibrium. Such dissipative processes provide a route toward structures and transient behavior unreachable by conventional equilibrium self-assembly. Although perfected in biological systems like microtubules, this class of assembly is only sparsely used in synthetic or colloidal analogues. Here, we present a novel colloidal system that shows transient clustering driven by a chemical fuel. Addition of fuel causes an increase in hydrophobicity of the building blocks by actively removing surface charges, thereby driving their aggregation. Depletion of fuel causes reappearance of the charged moieties and leads to disassembly of the formed clusters. This reassures that the system returns to its initial, equilibrium state. By taking advantage of the cyclic nature of our system, we show that clustering can be induced several times by simple injection of new fuel. The fuel-mediated assembly of colloidal building blocks presented here opens new avenues to the complex landscape of nonequilibrium colloidal structures, guided by biological design principles.

Many-Body Spectral Functions from Steady State Density Functional Theory.

PubMed

Jacob, David; Kurth, Stefan

2018-03-14

We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal scanning tunneling microscope (STM) setup and employ the recently proposed steady-state DFT formalism (i-DFT) which allows one to calculate the steady current through a nanoscopic region coupled to two biased electrodes. In our setup, one of the electrodes serves as a probe ("STM tip"), which is weakly coupled to the system we want to measure. In the ideal STM limit of vanishing coupling to the tip, the system is restored to quasi-equilibrium and the normalized differential conductance yields the exact equilibrium many-body spectral function. Calculating this quantity from i-DFT, we derive an exact relation expressing the interacting spectral function in terms of the Kohn-Sham one. As illustrative examples, we apply our scheme to calculate the spectral functions of two nontrivial model systems, namely the single Anderson impurity model and the Constant Interaction Model.

Single and multi-component adsorption of psychiatric pharmaceuticals onto alternative and commercial carbons.

PubMed

Calisto, Vânia; Jaria, Guilaine; Silva, Carla Patrícia; Ferreira, Catarina I A; Otero, Marta; Esteves, Valdemar I

2017-05-01

This work describes the adsorptive removal of three widely consumed psychiatric pharmaceuticals (carbamazepine, paroxetine and oxazepam) from ultrapure water. Two different adsorbents were used: a commercial activated carbon and a non-activated waste-based carbon (PS800-150-HCl), produced by pyrolysis of primary paper mill sludge. These adsorbents were used in single, binary and ternary batch experiments in order to determine the adsorption kinetics and equilibrium isotherms of the considered pharmaceuticals. For the three drugs and both carbons, the equilibrium was quickly attained (with maximum equilibrium times of 15 and 120 min for the waste-based and the commercial carbons, respectively) even in binary and ternary systems. Single component equilibrium data were adequately described by the Langmuir model, with the commercial carbon registering higher maximum adsorption capacities (between 272 ± 10 and 493 ± 12 μmol g -1 ) than PS800-150-HCl (between 64 ± 2 and 74 ± 1 μmol g -1 ). Multi-component equilibrium data were also best fitted by the single component Langmuir isotherm, followed by the Langmuir competitive model. Overall, competitive effects did not largely affect the performance of both adsorbents. Binary and ternary systems maintained fast kinetics, the individual maximum adsorption capacities were not lower than half of the single component systems and both carbons presented improved total adsorption capacities for multi-component solutions. Copyright © 2017 Elsevier Ltd. All rights reserved.

I. Dissociation free energies of drug-receptor systems via non-equilibrium alchemical simulations: a theoretical framework.

PubMed

Procacci, Piero

2016-06-01

In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non-covalent bonding in drug-receptor systems. I show that most of the pitfalls and entanglements for the binding free energy evaluation in computer simulations are rooted in the equilibrium assumption that is implicit in the reversible method. These critical issues can be resolved by using a non-equilibrium variant of the alchemical method in molecular dynamics simulations, relying on the production of many independent trajectories with a continuous dynamical evolution of an externally driven alchemical coordinate, completing the decoupling of the ligand in a matter of a few tens of picoseconds rather than nanoseconds. The absolute binding free energy can be recovered from the annihilation work distributions by applying an unbiased unidirectional free energy estimate, on the assumption that any observed work distribution is given by a mixture of normal distributions, whose components are identical in either direction of the non-equilibrium process, with weights regulated by the Crooks theorem. I finally show that the inherent reliability and accuracy of the unidirectional estimate of the decoupling free energies, based on the production of a few hundreds of non-equilibrium independent sub-nanosecond unrestrained alchemical annihilation processes, is a direct consequence of the funnel-like shape of the free energy surface in molecular recognition. An application of the technique to a real drug-receptor system is presented in the companion paper.

Simple Chaotic Flow with Circle and Square Equilibrium

NASA Astrophysics Data System (ADS)

Gotthans, Tomas; Sprott, Julien Clinton; Petrzela, Jiri

Simple systems of third-order autonomous nonlinear differential equations can exhibit chaotic behavior. In this paper, we present a new class of chaotic flow with a square-shaped equilibrium. This unique property has apparently not yet been described. Such a system belongs to a newly introduced category of chaotic systems with hidden attractors that are interesting and important in engineering applications. The mathematical model is accompanied by an electrical circuit implementation, demonstrating structural stability of the strange attractor. The circuit is simulated with PSpice, constructed, and analyzed (measured).

Extrapolation to Nonequilibrium from Coarse-Grained Response Theory

NASA Astrophysics Data System (ADS)

Basu, Urna; Helden, Laurent; Krüger, Matthias

2018-05-01

Nonlinear response theory, in contrast to linear cases, involves (dynamical) details, and this makes application to many-body systems challenging. From the microscopic starting point we obtain an exact response theory for a small number of coarse-grained degrees of freedom. With it, an extrapolation scheme uses near-equilibrium measurements to predict far-from-equilibrium properties (here, second order responses). Because it does not involve system details, this approach can be applied to many-body systems. It is illustrated in a four-state model and in the near critical Ising model.

Non-equilibrium quantum phase transition via entanglement decoherence dynamics.

PubMed

Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

2016-10-07

We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained.

Non-equilibrium many-body dynamics following a quantum quench

NASA Astrophysics Data System (ADS)

Vyas, Manan

2017-12-01

We study analytically and numerically the non-equilibrium dynamics of an isolated interacting many-body quantum system following a random quench. We model the system Hamiltonian by Embedded Gaussian Orthogonal Ensemble (EGOE) of random matrices with one plus few-body interactions for fermions. EGOE are paradigmatic models to study the crossover from integrability to chaos in interacting many-body quantum systems. We obtain a generic formulation, based on spectral variances, for describing relaxation dynamics of survival probabilities as a function of rank of interactions. Our analytical results are in good agreement with numerics.

Evolution of light hydrocarbon gases in subsurface processes: Constraints from chemical equilibrium

NASA Astrophysics Data System (ADS)

Sugisaki, Ryuichi; Nagamine, Koichiro

1995-06-01

The behaviour of CH 4, C 2H 6 and C 3H 8 in subsurface processes such as magma intrusion, volcanic gas discharge and natural gas generation have been examined from the viewpoint of chemical equilibrium. It seems that equilibrium among these three hydrocarbons is attainable at about 200°C. When a system at high temperatures is cooled, re-equilibration is continued until a low temperature is reached. The rate at which re-equilibration is achieved, however, steadily diminishes and, below 200°C, the reaction between the hydrocarbons stops and the gas composition at this time is frozen in, and it remains unchanged in a metastable state for a long period of geological time. Natural gas compositions from various fields have shown that, when a hydrocarbon system out of chemical equilibrium is heated, it gradually approaches equilibrium above 150°C. On the way towards equilibration, compositions of thermogenic gases apparently temporarily show a thermodynamic equilibrium constant at a temperature that is higher than the real equilibrium temperature expected from the ambient temperature of the samples; in contrast, biogenic gases indicate a lower temperature. In lower temperature regions, kinetic effects probably control the gas composition; the compositions are essentially subjected to genetic processes operating on the gases (such as pyrolysis of organic material and bacterial activity) and they fluctuate substantially. Examination of volcanic gases and pyrolysis experimental data, however, have suggested that the equilibration rate of these hydrocarbons is sluggish in comparison with that of reactive inorganic species such as H 2S and SO 2. The view presented in this study will be helpful in understanding the genetic processes that create oil and gas and the migration of these hydrocarbons and in interpreting the origins of magmatic gases.

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

PubMed Central

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

2018-01-01

It has long been known that ferromagnets undergo a phase transition from ferromagnetic to paramagnetic at the Curie temperature, associated with critical phenomena such as a divergence in the heat capacity. A ferromagnet can also be transiently demagnetized by heating it with an ultrafast laser pulse. However, to date, the connection between out-of-equilibrium and equilibrium phase transitions, or how fast the out-of-equilibrium phase transitions can proceed, was not known. By combining time- and angle-resolved photoemission with time-resolved transverse magneto-optical Kerr spectroscopies, we show that the same critical behavior also governs the ultrafast magnetic phase transition in nickel. This is evidenced by several observations. First, we observe a divergence of the transient heat capacity of the electron spin system preceding material demagnetization. Second, when the electron temperature is transiently driven above the Curie temperature, we observe an extremely rapid change in the material response: The spin system absorbs sufficient energy within the first 20 fs to subsequently proceed through the phase transition, whereas demagnetization and the collapse of the exchange splitting occur on much longer, fluence-independent time scales of ~176 fs. Third, we find that the transient electron temperature alone dictates the magnetic response. Our results are important because they connect the out-of-equilibrium material behavior to the strongly coupled equilibrium behavior and uncover a new time scale in the process of ultrafast demagnetization. PMID:29511738

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

PubMed

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.

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

NASA Astrophysics Data System (ADS)

Ghaani, Mohammad Reza; English, Niall J.

2018-03-01

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.

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

PubMed

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

2018-03-01

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

Equilibration of energy in slow–fast systems

PubMed Central

Shah, Kushal; Gelfreich, Vassili; Rom-Kedar, Vered

2017-01-01

Ergodicity is a fundamental requirement for a dynamical system to reach a state of statistical equilibrium. However, in systems with several characteristic timescales, the ergodicity of the fast subsystem impedes the equilibration of the whole system because of the presence of an adiabatic invariant. In this paper, we show that violation of ergodicity in the fast dynamics can drive the whole system to equilibrium. To show this principle, we investigate the dynamics of springy billiards, which are mechanical systems composed of a small particle bouncing elastically in a bounded domain, where one of the boundary walls has finite mass and is attached to a linear spring. Numerical simulations show that the springy billiard systems approach equilibrium at an exponential rate. However, in the limit of vanishing particle-to-wall mass ratio, the equilibration rates remain strictly positive only when the fast particle dynamics reveal two or more ergodic components for a range of wall positions. For this case, we show that the slow dynamics of the moving wall can be modeled by a random process. Numerical simulations of the corresponding springy billiards and their random models show equilibration with similar positive rates. PMID:29183966

Droplet formation at the non-equilibrium water/water (w/w) interface

NASA Astrophysics Data System (ADS)

Chao, Youchuang; Mak, Sze Yi; Kong, Tiantian; Ding, Zijing; Shum, Ho Cheung

2017-11-01

The interfacial instability at liquid-liquid interfaces has been intensively studied in recent years due to their important role in nature and technology. Among them, two classic instabilities are Rayleigh-Taylor (RT) and double diffusive (DD) instabilities, which are practically relevant to many industrial processes, such as geologic CO2 sequestration. Most experimental and theoretical works have focused on RT or DD instability in binary systems. However, the study of such instability in complex systems, such as non-equilibrium ternary systems that involves mass-transfer-induced phase separation, has received less attention. Here, by using a ternary system known as the aqueous two-phase system (ATPS), we investigate experimentally the behavior of non-equilibrium water/water (w/w) interfaces in a vertically orientated Hele-Shaw cell. We observe that an array of fingers emerge at the w/w interface, and then break into droplets. We explore the instability using different concentrations of two aqueous phases. Our experimental findings are expected to inspire the mass production of all-aqueous emulsions in a simple setup.

Criticality of the random field Ising model in and out of equilibrium: A nonperturbative functional renormalization group description

NASA Astrophysics Data System (ADS)

Balog, Ivan; Tarjus, Gilles; Tissier, Matthieu

2018-03-01

We show that, contrary to previous suggestions based on computer simulations or erroneous theoretical treatments, the critical points of the random-field Ising model out of equilibrium, when quasistatically changing the applied source at zero temperature, and in equilibrium are not in the same universality class below some critical dimension dD R≈5.1 . We demonstrate this by implementing a nonperturbative functional renormalization group for the associated dynamical field theory. Above dD R, the avalanches, which characterize the evolution of the system at zero temperature, become irrelevant at large distance, and hysteresis and equilibrium critical points are then controlled by the same fixed point. We explain how to use computer simulation and finite-size scaling to check the correspondence between in and out of equilibrium criticality in a far less ambiguous way than done so far.

Intermittent Fermi-Pasta-Ulam Dynamics at Equilibrium

NASA Astrophysics Data System (ADS)

Campbell, David; Danieli, Carlo; Flach, Sergej

The equilibrium value of an observable defines a manifold in the phase space of an ergodic and equipartitioned many-body syste. A typical trajectory pierces that manifold infinitely often as time goes to infinity. We use these piercings to measure both the relaxation time of the lowest frequency eigenmode of the Fermi-Pasta-Ulam chain, as well as the fluctuations of the subsequent dynamics in equilibrium. We show that previously obtained scaling laws for equipartition times are modified at low energy density due to an unexpected slowing down of the relaxation. The dynamics in equilibrium is characterized by a power-law distribution of excursion times far off equilibrium, with diverging variance. The long excursions arise from sticky dynamics close to regular orbits in the phase space. Our method is generalizable to large classes of many-body systems. The authors acknowledge financial support from IBS (Project Code IBS-R024-D1).

Game-theoretic equilibrium analysis applications to deregulated electricity markets

NASA Astrophysics Data System (ADS)

Joung, Manho

This dissertation examines game-theoretic equilibrium analysis applications to deregulated electricity markets. In particular, three specific applications are discussed: analyzing the competitive effects of ownership of financial transmission rights, developing a dynamic game model considering the ramp rate constraints of generators, and analyzing strategic behavior in electricity capacity markets. In the financial transmission right application, an investigation is made of how generators' ownership of financial transmission rights may influence the effects of the transmission lines on competition. In the second application, the ramp rate constraints of generators are explicitly modeled using a dynamic game framework, and the equilibrium is characterized as the Markov perfect equilibrium. Finally, the strategic behavior of market participants in electricity capacity markets is analyzed and it is shown that the market participants may exaggerate their available capacity in a Nash equilibrium. It is also shown that the more conservative the independent system operator's capacity procurement, the higher the risk of exaggerated capacity offers.

The Separatory Cylinder: A Novel Solvent Extraction System for the Study of Chemical Equilibrium in Solution.

ERIC Educational Resources Information Center

Cwikel, Dori; And Others

1986-01-01

Dicusses the use of the separatory cylinder in student laboratory experiments for investigating equilibrium distribution of a solute between immiscible phases. Describes the procedures for four sets of experiments of this nature. Lists of materials needed and quantities of reagents are provided. (TW)

An investigation of equilibrium concepts

NASA Technical Reports Server (NTRS)

Prozan, R. J.

1982-01-01

A different approach to modeling of the thermochemistry of rocket engine combustion phenomena is presented. The methodology described is based on the hypothesis of a new variational principle applicable to compressible fluid mechanics. This hypothesis is extended to treat the thermochemical behavior of a reacting (equilibrium) gas in an open system.

The Extraction of Metals from Their Oxides and Sulphides.

ERIC Educational Resources Information Center

Price, Alun H.

1980-01-01

Briefly describes the application of thermodynamics (system at equilibrium) to the study of the extraction of metals from their oxides (dynamic situation). It is more relevant to study the temperature variation of the equilibrium constants of the reaction than to study the free energy approach. (Author/SK)

Relationship between local structure and relaxation in out-of-equilibrium glassy systems

DOE PAGES

Schoenholz, Samuel S.; Cubuk, Ekin D.; Kaxiras, Efthimios; ...

2016-12-27

The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the dynamical glass transition, such as viscosity, can change by many orders of magnitude over long periods of time following external perturbation. During this progress toward equilibrium, glassy systems exhibit a history dependence that has complicated their study. In previous work, we bridged the gap between structure and dynamics in glassy liquids above their dynamical glass transition temperatures by introducing a scalar field calledmore » “softness,” a quantity obtained using machine-learning methods. Softness is designed to capture the hidden patterns in relative particle positions that correlate strongly with dynamical rearrangements of particle positions. Here we show that the out-of-equilibrium behavior of a model glass-forming system can be understood in terms of softness. We first demonstrate that the evolution of behavior following a temperature quench is a primarily structural phenomenon: The structure changes considerably, but the relationship between structure and dynamics remains invariant. We then show that the relaxation time can be robustly computed from structure as quantified by softness, with the same relation holding both in equilibrium and as the system ages. Together, these results show that the history dependence of the relaxation time in glasses requires knowledge only of the softness in addition to the usual state variables.« less

Relationship between local structure and relaxation in out-of-equilibrium glassy systems.

PubMed

Schoenholz, Samuel S; Cubuk, Ekin D; Kaxiras, Efthimios; Liu, Andrea J

2017-01-10

The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the dynamical glass transition, such as viscosity, can change by many orders of magnitude over long periods of time following external perturbation. During this progress toward equilibrium, glassy systems exhibit a history dependence that has complicated their study. In previous work, we bridged the gap between structure and dynamics in glassy liquids above their dynamical glass transition temperatures by introducing a scalar field called "softness," a quantity obtained using machine-learning methods. Softness is designed to capture the hidden patterns in relative particle positions that correlate strongly with dynamical rearrangements of particle positions. Here we show that the out-of-equilibrium behavior of a model glass-forming system can be understood in terms of softness. To do this we first demonstrate that the evolution of behavior following a temperature quench is a primarily structural phenomenon: The structure changes considerably, but the relationship between structure and dynamics remains invariant. We then show that the relaxation time can be robustly computed from structure as quantified by softness, with the same relation holding both in equilibrium and as the system ages. Together, these results show that the history dependence of the relaxation time in glasses requires knowledge only of the softness in addition to the usual state variables.

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

PubMed

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.

System-Wide Water Resources Program Nutrient Sub-Model (SWWRP-NSM) Version 1.1

DTIC Science & Technology

2008-09-01

species including crops, native grasses, and trees . The process descriptions utilize a single plant growth model to simulate all types of land covers...characteristics: • Multi- species , multi-phase, and multi-reaction system • Fast (equilibrium-based) and slow (non-equilibrium-based or rate- based...Transformation and loading of N and P species in the overland flow • Simulation of the N and P cycle in the water column (both overland and

Large Volume Non-Equilibrium Air Plasma at Atmospheric Pressure: A Novel Method with Low Power Requirements

DTIC Science & Technology

2007-02-28

of magnitude in size. Also unlike corona -like devices such as the plasma needle , which generates 2-3 mm long plasma at the tip of a sharp wire...Distribution Unlimited Table of Contents Abstract AC System with Water Electrode Current voltage characteristics Plasma diagnostics results Experimental setup...Laroussi, PI. 4 AC SYSTEM WITH WATER ELECTRODE Recently, non-equilibrium atmospheric pressure plasmas have been used in a variety of material processing

Method and apparatus for maintaining equilibrium in a helical axis stellarator

DOEpatents

Reiman, Allan; Boozer, Allen

1987-01-01

Apparatus for maintaining three-dimensional MHD equilibrium in a plasma contained in a helical axis stellerator includes a resonant coil system, having a configuration such that current therethrough generates a magnetic field cancelling the resonant magnetic field produced by currents driven by the plasma pressure on any given flux surface resonating with the rotational transform of another flux surface in the plasma. Current through the resonant coil system is adjusted as a function of plasma beta.

Method and apparatus for maintaining equilibrium in a helical axis stellarator

DOEpatents

Reiman, A.; Boozer, A.

1984-10-31

Apparatus for maintaining three-dimensional MHD equilibrium in a plasma contained in a helical axis stellarator includes a resonant coil system, having a configuration such that current therethrough generates a magnetic field cancelling the resonant magnetic field produced by currents driven by the plasma pressure on any given flux surface resonating with the rotational transform of another flux surface in the plasma. Current through the resonant coil system is adjusted as a function of plasma beta.

Experimental Liquidus Studies of the Pb-Fe-Si-O System in Equilibrium with Metallic Pb

NASA Astrophysics Data System (ADS)

Shevchenko, M.; Jak, E.

2018-02-01

Phase equilibria of the Pb-Fe-Si-O system have been investigated at 943 K to 1773 K (670 °C to 1500 °C) for oxide liquid in equilibrium with liquid Pb metal and solid oxide phases: (a) quartz, tridymite, or cristobalite; (b) (fayalite + tridymite) or (fayalite + spinel); (c) spinel (Fe3O4); (d) complex lead-iron silicates (melanotekite PbO·FeO1.5·SiO2, barysilite 8PbO·FeO·6SiO2, 5PbO·FeO1.5·SiO2, and 6PbO·FeO1.5·SiO2); (e) lead silicates (Pb2SiO4, Pb11Si3O17); (f) lead ferrites (magnetoplumbite Pb1+ x Fe12- x O19- x solid solution range); and (g) lead oxide (PbO, massicot). High-temperature equilibration on primary phase or iridium substrates, followed by quenching and direct measurement of Pb, Fe, and Si concentrations in the phases with the electron probe X-ray microanalysis, has been used to accurately characterize the system in equilibrium with Pb metal. All results are projected onto the PbO-"FeO"-SiO2 plane for presentation purposes. The present study is the first systematic characterization of liquidus over a wide range of compositions in this system in equilibrium with metallic Pb.

Headwater peatland channels in south-eastern Australia; the attainment of equilibrium

NASA Astrophysics Data System (ADS)

Nanson, R. A.; Cohen, T. J.

2014-05-01

Many small headwater catchments (< 50 km2) in temperate south-eastern Australia store sediment in valley fills. While accumulation in some of these systems commenced up to 30,000 years ago, most did not commence filling with peat or clastic material until at least the mid Holocene. In such headwater settings, many clastic valley fills develop cut-and-fill channels, which contrast to some peatland settings where sinuous equilibrium channels have evolved. Four peatland systems within this dataset demonstrate stable channel systems which span nearly the full spectrum of observed valley-floor slopes. We assess new and published longitudinal data from these four channels and demonstrate that each of these channels has achieved equilibrium profiles. New and published flow and survey data are synthesised to demonstrate how these peatland systems have attained equilibrium. Low rates of sediment supply and exceptionally high bank strengths have resulted in low width to depth ratios which accommodate rapid changes in flow velocity and depth with changes in discharge. In small peatland channels, planform adjustments have been sufficient to counter the energy provided by these hydraulically efficient cross-sections and have enabled the achievement of regime energy-slopes. In larger and higher energy peatland channels, large, armoured, stable, bedforms have developed. These bedforms integrate with planform adjustments to maintain a condition of minimum variance in energy losses as represented by the slope profiles and, therefore, a uniform increase in downstream entropy.

Stochastic thermodynamics

NASA Astrophysics Data System (ADS)

Eichhorn, Ralf; Aurell, Erik

2014-04-01

'Stochastic thermodynamics as a conceptual framework combines the stochastic energetics approach introduced a decade ago by Sekimoto [1] with the idea that entropy can consistently be assigned to a single fluctuating trajectory [2]'. This quote, taken from Udo Seifert's [3] 2008 review, nicely summarizes the basic ideas behind stochastic thermodynamics: for small systems, driven by external forces and in contact with a heat bath at a well-defined temperature, stochastic energetics [4] defines the exchanged work and heat along a single fluctuating trajectory and connects them to changes in the internal (system) energy by an energy balance analogous to the first law of thermodynamics. Additionally, providing a consistent definition of trajectory-wise entropy production gives rise to second-law-like relations and forms the basis for a 'stochastic thermodynamics' along individual fluctuating trajectories. In order to construct meaningful concepts of work, heat and entropy production for single trajectories, their definitions are based on the stochastic equations of motion modeling the physical system of interest. Because of this, they are valid even for systems that are prevented from equilibrating with the thermal environment by external driving forces (or other sources of non-equilibrium). In that way, the central notions of equilibrium thermodynamics, such as heat, work and entropy, are consistently extended to the non-equilibrium realm. In the (non-equilibrium) ensemble, the trajectory-wise quantities acquire distributions. General statements derived within stochastic thermodynamics typically refer to properties of these distributions, and are valid in the non-equilibrium regime even beyond the linear response. The extension of statistical mechanics and of exact thermodynamic statements to the non-equilibrium realm has been discussed from the early days of statistical mechanics more than 100 years ago. This debate culminated in the development of linear response theory for small deviations from equilibrium, in which a general framework is constructed from the analysis of non-equilibrium states close to equilibrium. In a next step, Prigogine and others developed linear irreversible thermodynamics, which establishes relations between transport coefficients and entropy production on a phenomenological level in terms of thermodynamic forces and fluxes. However, beyond the realm of linear response no general theoretical results were available for quite a long time. This situation has changed drastically over the last 20 years with the development of stochastic thermodynamics, revealing that the range of validity of thermodynamic statements can indeed be extended deep into the non-equilibrium regime. Early developments in that direction trace back to the observations of symmetry relations between the probabilities for entropy production and entropy annihilation in non-equilibrium steady states [5-8] (nowadays categorized in the class of so-called detailed fluctuation theorems), and the derivations of the Bochkov-Kuzovlev [9, 10] and Jarzynski relations [11] (which are now classified as so-called integral fluctuation theorems). Apart from its fundamental theoretical interest, the developments in stochastic thermodynamics have experienced an additional boost from the recent experimental progress in fabricating, manipulating, controlling and observing systems on the micro- and nano-scale. These advances are not only of formidable use for probing and monitoring biological processes on the cellular, sub-cellular and molecular level, but even include the realization of a microscopic thermodynamic heat engine [12] or the experimental verification of Landauer's principle in a colloidal system [13]. The scientific program Stochastic Thermodynamics held between 4 and 15 March 2013, and hosted by The Nordic Institute for Theoretical Physics (Nordita), was attended by more than 50 scientists from the Nordic countries and elsewhere, amongst them many leading experts in the field. During the program, the most recent developments, open questions and new ideas in stochastic thermodynamics were presented and discussed. From the talks and debates, the notion of information in stochastic thermodynamics, the fundamental properties of entropy production (rate) in non-equilibrium, the efficiency of small thermodynamic machines and the characteristics of optimal protocols for the applied (cyclic) forces were crystallizing as main themes. Surprisingly, the long-studied adiabatic piston, its peculiarities and its relation to stochastic thermodynamics were also the subject of intense discussions. The comment on the Nordita program Stochastic Thermodynamics published in this issue of Physica Scripta exploits the Jarzynski relation for determining free energy differences in the adiabatic piston. This scientific program and the contribution presented here were made possible by the financial and administrative support of The Nordic Institute for Theoretical Physics.

Dynamics of dissipative self-assembly of particles interacting through oscillatory forces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tagliazucchi, M.; Szleifer, I.

Dissipative self-assembly is the formation of ordered structures far from equilibrium, which continuously uptake energy and dissipate it into the environment. Due to its dynamical nature, dissipative self-assembly can lead to new phenomena and possibilities of self-organization that are unavailable to equilibrium systems. Understanding the dynamics of dissipative self-assembly is required in order to direct the assembly to structures of interest. In the present work, Brownian dynamics simulations and analytical theory were used to study the dynamics of self-assembly of a mixture of particles coated with weak acids and bases under continuous oscillations of the pH. The pH of themore » system modulates the charge of the particles and, therefore, the interparticle forces oscillate in time. This system produces a variety of self-assembled structures, including colloidal molecules, fibers and different types of crystalline lattices. The most important conclusions of our study are: (i) in the limit of fast oscillations, the whole dynamics (and not only those at the non-equilibrium steady state) of a system of particles interacting through time-oscillating interparticle forces can be described by an effective potential that is the time average of the time-dependent potential over one oscillation period; (ii) the oscillation period is critical to determine the order of the system. In some cases the order is favored by very fast oscillations while in others small oscillation frequencies increase the order. In the latter case, it is shown that slow oscillations remove kinetic traps and, thus, allow the system to evolve towards the most stable non-equilibrium steady state.« less

Study of chaos in chaotic satellite systems

NASA Astrophysics Data System (ADS)

Khan, Ayub; Kumar, Sanjay

2018-01-01

In this paper, we study the qualitative behaviour of satellite systems using bifurcation diagrams, Poincaré section, Lyapunov exponents, dissipation, equilibrium points, Kaplan-Yorke dimension etc. Bifurcation diagrams with respect to the known parameters of satellite systems are analysed. Poincaré sections with different sowing axes of the satellite are drawn. Eigenvalues of Jacobian matrices for the satellite system at different equilibrium points are calculated to justify the unstable regions. Lyapunov exponents are estimated. From these studies, chaos in satellite system has been established. Solution of equations of motion of the satellite system are drawn in the form of three-dimensional, two-dimensional and time series phase portraits. Phase portraits and time series display the chaotic nature of the considered system.

Vegetation ecogeomorphology, dynamic equilibrium, and disturbance: chapter 7

USGS Publications Warehouse

Hupp, Cliff R.

2013-01-01

Early ecologists understood the need to document geomorphic form and process to explain plant species distributions. Although this relationship has been acknowledged for over a century, with the exception of a few landmark papers, only the past few decades have experienced intensive research on this interdisciplinary topic. Here the authors provide a summary of the intimate relations between vegetation and geomorphic/process on hillslopes and fluvial systems. These relations are separated into systems (primarily fluvial) in dynamic equilibrium and those that are in nonequilibrium conditions including the impacts of various human disturbances affecting landforms, geomorphic processes, and interrelated, attendant vegetation patterns and processes. The authors conclude with a conceptual model of stream regime focusing on sediment deposition, erosion, and equilibrium that can be expanded to organize and predict vegetation patterns and life history strategies.

Non-equilibrium magnetic interactions in strongly correlated systems

NASA Astrophysics Data System (ADS)

Secchi, A.; Brener, S.; Lichtenstein, A. I.; Katsnelson, M. I.

2013-06-01

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.

Abnormal computerized dynamic posturography findings in dizzy patients with normal ENG results.

PubMed

Sataloff, Robert T; Hawkshaw, Mary J; Mandel, Heidi; Zwislewski, Amy B; Armour, Jonathan; Mandel, Steven

2005-04-01

The complexities of the balance system create difficulties for professionals interested in testing equilibrium function objectively. Traditionally, electronystagmography (ENG) has been used for this purpose, but it provides information on only a limited portion of the equilibrium system. Computerized dynamic posturography (CDP) is less specific than ENG, but it provides more global insight into a patient's ability to maintain equilibrium under more challenging environmental circumstances. CD Palso appears to be valuable in obtaining objective confirmation of an abnormality in some dizzy patients whose ENG findings are normal. Our review of 33 patients with normal ENG results and abnormal CDP findings suggests that posturography is useful for confirming or quantifying a balance abnormality in some patients whose complaints cannot be confirmed by other tests frequently used by otologists.

Maintenance of equilibrium point control during an unexpectedly loaded rapid limb movement.

PubMed

Simmons, R W; Richardson, C

1984-06-08

Two experiments investigated whether the equilibrium point hypothesis or the mass-spring model of motor control subserves positioning accuracy during spring loaded, rapid, bi-articulated movement. For intact preparations, the equilibrium point hypothesis predicts response accuracy to be determined by a mixture of afferent and efferent information, whereas the mass-spring model predicts positioning to be under a direct control system. Subjects completed a series of load-resisted training trials to a spatial target. The magnitude of a sustained spring load was unexpectedly increased on selected trials. Results indicated positioning accuracy and applied force varied with increases in load, which suggests that the original efferent commands are modified by afferent information during the movement as predicted by the equilibrium point hypothesis.

Creation and protection of entanglement in systems out of thermal equilibrium

NASA Astrophysics Data System (ADS)

Bellomo, Bruno; Antezza, Mauro

2013-11-01

We investigate the creation of entanglement between two quantum emitters interacting with a realistic common stationary electromagnetic field out of thermal equilibrium. In the case of two qubits we show that the absence of equilibrium allows the generation of steady entangled states, which is inaccessible at thermal equilibrium and is realized without any further external action on the two qubits. We first give a simple physical interpretation of the phenomenon in a specific case and then we report a detailed investigation on the dependence of the entanglement dynamics on the various physical parameters involved. Sub- and super-radiant effects are discussed, and qualitative differences in the dynamics concerning both creation and protection of entanglement according to the initial two-qubit state are pointed out.

Aromatherapy: composition of the gaseous phase at equilibrium with liquid bergamot essential oil.

PubMed

Leggio, Antonella; Leotta, Vanessa; Belsito, Emilia Lucia; Di Gioia, Maria Luisa; Romio, Emanuela; Santoro, Ilaria; Taverna, Domenico; Sindona, Giovanni; Liguori, Angelo

2017-11-02

This work compares the composition at different temperatures of gaseous phase of bergamot essential oil at equilibrium with the liquid phase. A new GC-MS methodology to determine quantitatively the volatile aroma compounds was developed. The adopted methodology involved the direct injection of headspace gas into injection port of GC-MS system and of known amounts of the corresponding authentic volatile compounds. The methodology was validated. This study showed that gaseous phase composition is different from that of the liquid phase at equilibrium with it.

Aggregation of 2-aminobenzimidazole--a combined experimental and theoretical investigation.

PubMed

Angelova, Silvia E; Spassova, Milena I; Deneva, Vera V; Rogojerov, Marin I; Antonov, Liudmil M

2011-06-20

An investigation of 2-aminobenzimidazole was carried out by calculations at HF, MP2, and DFT levels of theory and also by UV and IR spectroscopy. The quantum chemical calculations predict a full shift of the equilibrium towards the amino form, but the absorption spectra in different solvents distinctly show a two-component equilibrium system. Examination of possible equilibria in solution shows that an equilibrium between two dimeric forms of the amino tautomer of 2-aminobenzimidazole explains the spectral observations. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fluctuation-dissipation theorem in an isolated system of quantum dipolar bosons after a quench.

PubMed

Khatami, Ehsan; Pupillo, Guido; Srednicki, Mark; Rigol, Marcos

2013-08-02

We examine the validity of fluctuation-dissipation relations in isolated quantum systems taken out of equilibrium by a sudden quench. We focus on the dynamics of trapped hard-core bosons in one-dimensional lattices with dipolar interactions whose strength is changed during the quench. We find indications that fluctuation-dissipation relations hold if the system is nonintegrable after the quench, as well as if it is integrable after the quench if the initial state is an equilibrium state of a nonintegrable Hamiltonian. On the other hand, we find indications that they fail if the system is integrable both before and after quenching.

Thermostatted kinetic equations as models for complex systems in physics and life sciences.

PubMed

Bianca, Carlo

2012-12-01

Statistical mechanics is a powerful method for understanding equilibrium thermodynamics. An equivalent theoretical framework for nonequilibrium systems has remained elusive. The thermodynamic forces driving the system away from equilibrium introduce energy that must be dissipated if nonequilibrium steady states are to be obtained. Historically, further terms were introduced, collectively called a thermostat, whose original application was to generate constant-temperature equilibrium ensembles. This review surveys kinetic models coupled with time-reversible deterministic thermostats for the modeling of large systems composed both by inert matter particles and living entities. The introduction of deterministic thermostats allows to model the onset of nonequilibrium stationary states that are typical of most real-world complex systems. The first part of the paper is focused on a general presentation of the main physical and mathematical definitions and tools: nonequilibrium phenomena, Gauss least constraint principle and Gaussian thermostats. The second part provides a review of a variety of thermostatted mathematical models in physics and life sciences, including Kac, Boltzmann, Jager-Segel and the thermostatted (continuous and discrete) kinetic for active particles models. Applications refer to semiconductor devices, nanosciences, biological phenomena, vehicular traffic, social and economics systems, crowds and swarms dynamics. Copyright © 2012 Elsevier B.V. All rights reserved.

Dynamics and control of high area-to-mass ratio spacecraft and its application to geomagnetic exploration

NASA Astrophysics Data System (ADS)

Luo, Tong; Xu, Ming; Colombo, Camilla

2018-04-01

This paper studies the dynamics and control of a spacecraft, whose area-to-mass ratio is increased by deploying a reflective orientable surface such as a solar sail or a solar panel. The dynamical system describing the motion of a non-zero attitude angle high area-to-mass ratio spacecraft under the effects of the Earth's oblateness and solar radiation pressure admits the existence of equilibrium points, whose number and the eccentricity values depend on the semi-major axis, the area-to-mass ratio and the attitude angle of the spacecraft together. When two out of three parameters are fixed, five different dynamical topologies successively occur through varying the third parameter. Two of these five topologies are critical cases characterized by the appearance of the bifurcation phenomena. A conventional Hamiltonian structure-preserving (HSP) controller and an improved HSP controller are both constructed to stabilize the hyperbolic equilibrium point. Through the use of a conventional HSP controller, a bounded trajectory around the hyperbolic equilibrium point is obtained, while an improved HSP controller allows the spacecraft to easily transfer to the hyperbolic equilibrium point and to follow varying equilibrium points. A bifurcation control using topologies and changes of behavior areas can also stabilize a spacecraft near a hyperbolic equilibrium point. Natural trajectories around stable equilibrium point and these stabilized trajectories around hyperbolic equilibrium point can all be applied to geomagnetic exploration.

Life, hierarchy, and the thermodynamic machinery of planet Earth.

PubMed

Kleidon, Axel

2010-12-01

Throughout Earth's history, life has increased greatly in abundance, complexity, and diversity. At the same time, it has substantially altered the Earth's environment, evolving some of its variables to states further and further away from thermodynamic equilibrium. For instance, concentrations in atmospheric oxygen have increased throughout Earth's history, resulting in an increased chemical disequilibrium in the atmosphere as well as an increased redox gradient between the atmosphere and the Earth's reducing crust. These trends seem to contradict the second law of thermodynamics, which states for isolated systems that gradients and free energy are dissipated over time, resulting in a state of thermodynamic equilibrium. This seeming contradiction is resolved by considering planet Earth as a coupled, hierarchical and evolving non-equilibrium thermodynamic system that has been substantially altered by the input of free energy generated by photosynthetic life. Here, I present this hierarchical thermodynamic theory of the Earth system. I first present simple considerations to show that thermodynamic variables are driven away from a state of thermodynamic equilibrium by the transfer of power from some other process and that the resulting state of disequilibrium reflects the past net work done on the variable. This is applied to the processes of planet Earth to characterize the generation and transfer of free energy and its dissipation, from radiative gradients to temperature and chemical potential gradients that result in chemical, kinetic, and potential free energy and associated dynamics of the climate system and geochemical cycles. The maximization of power transfer among the processes within this hierarchy yields thermodynamic efficiencies much lower than the Carnot efficiency of equilibrium thermodynamics and is closely related to the proposed principle of Maximum Entropy Production (MEP). The role of life is then discussed as a photochemical process that generates substantial amounts of chemical free energy which essentially skips the limitations and inefficiencies associated with the transfer of power within the thermodynamic hierarchy of the planet. This perspective allows us to view life as being the means to transform many aspects of planet Earth to states even further away from thermodynamic equilibrium than is possible by purely abiotic means. In this perspective pockets of low-entropy life emerge from the overall trend of the Earth system to increase the entropy of the universe at the fastest possible rate. The implications of the theory are discussed regarding fundamental deficiencies in Earth system modeling, applications of the theory to reconstructions of Earth system history, and regarding the role of human activity for the future of the planet. Copyright © 2010 Elsevier B.V. All rights reserved.

A modified experimental setup for sedimentation equilibrium experiments with gels. Part 2: Technical developments.

PubMed

Cölfen, H; Borchard, W

1994-06-01

This part of the paper trilogy describes technical developments for an efficient experimental setup to investigate gels with equilibrium analytical ultracentrifugation. New 10-channel centerpieces for the Schlieren optics, a new programmable multiplexer, a modified Schlieren optical system, and a photo pickup with impulse transformer are introduced as major developments. Also, some new centerpieces suitable for equilibrium experiments with solutions using the Rayleigh interference and the uv-absorption optics are presented. These centerpieces allow the investigation of 10, 12, or even 26 samples per centerpiece. The problem to find suitable materials for cell centerpieces and windows in the case of adhering samples is discussed for the system gelatin/water. A phase volume calculation for circular sample channels as a correction for the case of broadened menisci is presented. The method described allows an accurate measurement of up to 70 samples simultaneously in an equilibrium experiment if the 8-hole rotor presented in part 1 of the trilogy is used. The number of samples is sufficient to characterize a gel/solvent system in the experimentally accessible range under identical conditions, which is not possible by means of any of the methods known before. All parts described are also applicable for the investigation of solutions.

Thermal Non-Equilibrium Flows in Three Space Dimensions

NASA Astrophysics Data System (ADS)

Zeng, Yanni

2016-01-01

We study the equations describing the motion of a thermal non-equilibrium gas in three space dimensions. It is a hyperbolic system of six equations with a relaxation term. The dissipation mechanism induced by the relaxation is weak in the sense that the Shizuta-Kawashima criterion is violated. This implies that a perturbation of a constant equilibrium state consists of two parts: one decays in time while the other stays. In fact, the entropy wave grows weakly along the particle path as the process is irreversible. We study thermal properties related to the well-posedness of the nonlinear system. We also obtain a detailed pointwise estimate on the Green's function for the Cauchy problem when the system is linearized around an equilibrium constant state. The Green's function provides a complete picture of the wave pattern, with an exact and explicit leading term. Comparing with existing results for one dimensional flows, our results reveal a new feature of three dimensional flows: not only does the entropy wave not decay, but the velocity also contains a non-decaying part, strongly coupled with its decaying one. The new feature is supported by the second order approximation via the Chapman-Enskog expansions, which are the Navier-Stokes equations with vanished shear viscosity and heat conductivity.

Modified NASA-Lewis chemical equilibrium code for MHD applications

NASA Technical Reports Server (NTRS)

Sacks, R. A.; Geyer, H. K.; Grammel, S. J.; Doss, E. D.

1979-01-01

A substantially modified version of the NASA-Lewis Chemical Equilibrium Code was recently developed. The modifications were designed to extend the power and convenience of the Code as a tool for performing combustor analysis for MHD systems studies. The effect of the programming details is described from a user point of view.

Modeling the changes in the concentration of aromatic hydrocarbons from an oil-coated gravel column

NASA Astrophysics Data System (ADS)

Jung, Jee-Hyun; Kang, Hyun-Joong; Kim, Moonkoo; Yim, Un Hyuk; An, Joon Geon; Shim, Won Joon; Kwon, Jung-Hwan

2015-12-01

The performance of a lab-scale flow-through exposure system designed for the evaluation of ecotoxicity due to oil spills was evaluated. The system simulates a spill event using an oil-coated gravel column through which filtered seawater is passed and flows into an aquarium containing fish embryos of olive flounder ( Paralichthys olivaceus) and spotted sea bass ( Lateolabrax maculates). The dissolved concentrations of individual polycyclic aromatic hydrocarbons (PAHs) in the column effluent were monitored and compared with theoretical solubilities predicted by Raoult's law. The effluent concentrations after 24 and 48 h were close to the theoretical predictions for the higher molecular weight PAHs, whereas the measured values for the lower molecular weight PAHs were lower than predicted. The ratios of the concentration of PAHs in flounder embryos to that in seawater were close to the lipid-water partition coefficients for the less hydrophobic PAHs, showing that equilibrium was attained between embryos and water. On the other hand, 48 h were insufficient to attain phase equilibrium for the more hydrophobic PAHs, indicating that the concentration in fish embryos may be lower than expected by equilibrium assumption. The results indicate that the equilibrium approach may be suitable for less hydrophobic PAHs, whereas it might overestimate the effects of more hydrophobic PAHs after oil spills because phase equilibrium in an oil-seawater-biota system is unlikely to be achieved. The ecotoxicological endpoints that were affected within a few days are likely to be influenced mainly by moderately hydrophobic components such as 3-ring PAHs.

Distillation Separation of Hydrofluoric Acid and Nitric Acid from Acid Waste Using the Salt Effect on Vapor-Liquid Equilibrium

NASA Astrophysics Data System (ADS)

Yamamoto, Hideki; Sumoge, Iwao

2011-03-01

This study presents the distillation separation of hydrofluoric acid with use of the salt effect on the vapor-liquid equilibrium for acid aqueous solutions and acid mixtures. The vapor-liquid equilibrium of hydrofluoric acid + salt systems (fluorite, potassium nitrate, cesium nitrate) was measured using an apparatus made of perfluoro alkylvinylether. Cesium nitrate showed a salting-out effect on the vapor-liquid equilibrium of the hydrofluoric acid-water system. Fluorite and potassium nitrate showed a salting-in effect on the hydrofluoric acid-water system. Separation of hydrofluoric acid from an acid mixture containing nitric acid and hydrofluoric acid was tested by the simple distillation treatment using the salt effect of cesium nitrate (45 mass%). An acid mixture of nitric acid (5.0 mol · dm-3) and hydrofluoric acid (5.0 mol · dm-3) was prepared as a sample solution for distillation tests. The concentration of nitric acid in the first distillate decreased from 5.0 mol · dm-3 to 1.13 mol · dm-3, and the concentration of hydrofluoric acid increased to 5.41 mol · dm-3. This first distillate was further distilled without the addition of salt. The concentrations of hydrofluoric acid and nitric acid in the second distillate were 7.21 mol · dm-3 and 0.46 mol · dm-3, respectively. It was thus found that the salt effect on vapor-liquid equilibrium of acid mixtures was effective for the recycling of acids from acid mixture wastes.

Determination of equilibrium and rate constants for complex formation by fluorescence correlation spectroscopy supplemented by dynamic light scattering and Taylor dispersion analysis.

PubMed

Zhang, Xuzhu; Poniewierski, Andrzej; Jelińska, Aldona; Zagożdżon, Anna; Wisniewska, Agnieszka; Hou, Sen; Hołyst, Robert

2016-10-04

The equilibrium and rate constants of molecular complex formation are of great interest both in the field of chemistry and biology. Here, we use fluorescence correlation spectroscopy (FCS), supplemented by dynamic light scattering (DLS) and Taylor dispersion analysis (TDA), to study the complex formation in model systems of dye-micelle interactions. In our case, dyes rhodamine 110 and ATTO-488 interact with three differently charged surfactant micelles: octaethylene glycol monododecyl ether C 12 E 8 (neutral), cetyltrimethylammonium chloride CTAC (positive) and sodium dodecyl sulfate SDS (negative). To determine the rate constants for the dye-micelle complex formation we fit the experimental data obtained by FCS with a new form of the autocorrelation function, derived in the accompanying paper. Our results show that the association rate constants for the model systems are roughly two orders of magnitude smaller than those in the case of the diffusion-controlled limit. Because the complex stability is determined by the dissociation rate constant, a two-step reaction mechanism, including the diffusion-controlled and reaction-controlled rates, is used to explain the dye-micelle interaction. In the limit of fast reaction, we apply FCS to determine the equilibrium constant from the effective diffusion coefficient of the fluorescent components. Depending on the value of the equilibrium constant, we distinguish three types of interaction in the studied systems: weak, intermediate and strong. The values of the equilibrium constant obtained from the FCS and TDA experiments are very close to each other, which supports the theoretical model used to interpret the FCS data.

Inferring the parameters of a Markov process from snapshots of the steady state

NASA Astrophysics Data System (ADS)

Dettmer, Simon L.; Berg, Johannes

2018-02-01

We seek to infer the parameters of an ergodic Markov process from samples taken independently from the steady state. Our focus is on non-equilibrium processes, where the steady state is not described by the Boltzmann measure, but is generally unknown and hard to compute, which prevents the application of established equilibrium inference methods. We propose a quantity we call propagator likelihood, which takes on the role of the likelihood in equilibrium processes. This propagator likelihood is based on fictitious transitions between those configurations of the system which occur in the samples. The propagator likelihood can be derived by minimising the relative entropy between the empirical distribution and a distribution generated by propagating the empirical distribution forward in time. Maximising the propagator likelihood leads to an efficient reconstruction of the parameters of the underlying model in different systems, both with discrete configurations and with continuous configurations. We apply the method to non-equilibrium models from statistical physics and theoretical biology, including the asymmetric simple exclusion process (ASEP), the kinetic Ising model, and replicator dynamics.

Out-of-equilibrium chiral magnetic effect from chiral kinetic theory

NASA Astrophysics Data System (ADS)

Huang, Anping; Jiang, Yin; Shi, Shuzhe; Liao, Jinfeng; Zhuang, Pengfei

2018-02-01

Recently there has been significant interest in the macroscopic manifestation of chiral anomaly in many-body systems of chiral fermions. A notable example is the Chiral Magnetic Effect (CME). Enthusiastic efforts have been made to search for the CME in the quark-gluon plasma created in heavy ion collisions. A crucial challenge is that the extremely strong magnetic field in such collisions may last only for a brief moment and the CME current may have to occur at so early a stage that the quark-gluon matter is still far from thermal equilibrium. This thus requires modeling of the CME in an out-of-equilibrium setting. With the recently developed theoretical tool of chiral kinetic theory, we make a first phenomenological study of the CME-induced charge separation during the pre-thermal stage in heavy ion collisions. The effect is found to be very sensitive to the time dependence of the magnetic field and also influenced by the initial quark momentum spectrum as well as the relaxation time of the system evolution toward thermal equilibrium. Within the present approach, such pre-thermal charge separation is found to be modest.

Nonlinear dynamics of electromagnetic turbulence in a nonuniform magnetized plasma

NASA Astrophysics Data System (ADS)

Shukla, P. K.; Mirza, Arshad M.; Faria, R. T.

1998-03-01

By using the hydrodynamic electron response with fixed (kinetic) ions along with Poisson's equation as well as Ampère's law, a system of nonlinear equations for low-frequency (in comparison with the electron gyrofrequency) long-(short-) wavelength electromagnetic waves in a nonuniform resistive magnetoplasma has been derived. The plasma contains equilibrium density gradient and sheared equilibrium plasma flows. In the linear limit, local dispersion relations are obtained and analyzed. It is found that sheared equilibrium flows can cause instability of Alfvén-like electromagnetic waves even in the absence of a density gradient. Furthermore, it is shown that possible stationary solutions of the nonlinear equations without dissipation can be represented in the form of various types of vortices. On the other hand, the temporal behavior of our nonlinear dissipative systems without the equilibrium density inhomogeneity can be described by the generalized Lorenz equations which admit chaotic trajectories. The density inhomogeneity may lead to even qualitative changes in the chaotic dynamics. The results of our investigation should be useful in understanding the linear and nonlinear properties of nonthermal electromagnetic waves in space and laboratory plasmas.

Global asymptotic stability of density dependent integral population projection models.

PubMed

Rebarber, Richard; Tenhumberg, Brigitte; Townley, Stuart

2012-02-01

Many stage-structured density dependent populations with a continuum of stages can be naturally modeled using nonlinear integral projection models. In this paper, we study a trichotomy of global stability result for a class of density dependent systems which include a Platte thistle model. Specifically, we identify those systems parameters for which zero is globally asymptotically stable, parameters for which there is a positive asymptotically stable equilibrium, and parameters for which there is no asymptotically stable equilibrium. Copyright © 2011 Elsevier Inc. All rights reserved.

Simulating equilibrium processes in the Ga(NO3)3-H2O-NaOH system

NASA Astrophysics Data System (ADS)

Fedorova, E. A.; Bakhteev, S. A.; Maskaeva, L. N.; Yusupov, R. A.; Markov, V. F.

2016-06-01

Equilibrium processes in the Ga(NO3)3-H2O-NaOH system are simulated with allowance for the formation of precipitates of various compositions using experimental data from potentiometric titration and theoretical studies. The values of the instability constants are calculated along with the stoichiometric compositions of the resulting compounds. It is found that pH ranges of 1.0 to 4.3 and 12.0 to 14.0 are best for the deposition of gallium chalcogenide films.

Adaptive Implicit Non-Equilibrium Radiation Diffusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Philip, Bobby; Wang, Zhen; Berrill, Mark A

2013-01-01

We describe methods for accurate and efficient long term time integra- tion of non-equilibrium radiation diffusion systems: implicit time integration for effi- cient long term time integration of stiff multiphysics systems, local control theory based step size control to minimize the required global number of time steps while control- ling accuracy, dynamic 3D adaptive mesh refinement (AMR) to minimize memory and computational costs, Jacobian Free Newton-Krylov methods on AMR grids for efficient nonlinear solution, and optimal multilevel preconditioner components that provide level independent solver convergence.

A second perspective on the Amann-Schmiedl-Seifert criterion for non-equilibrium in a three-state system

NASA Astrophysics Data System (ADS)

Jia, Chen; Chen, Yong

2015-05-01

In the work of Amann, Schmiedl and Seifert (2010 J. Chem. Phys. 132 041102), the authors derived a sufficient criterion to identify a non-equilibrium steady state (NESS) in a three-state Markov system based on the coarse-grained information of two-state trajectories. In this paper, we present a mathematical derivation and provide a probabilistic interpretation of the Amann-Schmiedl-Seifert (ASS) criterion. Moreover, the ASS criterion is compared with some other criterions for a NESS.

Focus on out-of-equilibrium dynamics in strongly interacting one-dimensional systems

NASA Astrophysics Data System (ADS)

Daley, A. J.; Rigol, M.; Weiss, D. S.

2014-09-01

In the past few years, there have been significant advances in understanding out-of-equilibrium dynamics in strongly interacting many-particle quantum systems. This is the case for 1D dynamics, where experimental advances—both with ultracold atomic gases and with solid state systems—have been accompanied by advances in theoretical methods, both analytical and numerical. This ‘focus on’ collection brings together 17 new papers, which together give a representative overview of the recent advances.

Non-equilibrium quantum phase transition via entanglement decoherence dynamics

PubMed Central

Lin, Yu-Chen; Yang, Pei-Yun; Zhang, Wei-Min

2016-01-01

We investigate the decoherence dynamics of continuous variable entanglement as the system-environment coupling strength varies from the weak-coupling to the strong-coupling regimes. Due to the existence of localized modes in the strong-coupling regime, the system cannot approach equilibrium with its environment, which induces a nonequilibrium quantum phase transition. We analytically solve the entanglement decoherence dynamics for an arbitrary spectral density. The nonequilibrium quantum phase transition is demonstrated as the system-environment coupling strength varies for all the Ohmic-type spectral densities. The 3-D entanglement quantum phase diagram is obtained. PMID:27713556

Nucleon matter equation of state, particle number fluctuations, and shear viscosity within UrQMD box calculations

NASA Astrophysics Data System (ADS)

Motornenko, A.; Bravina, L.; Gorenstein, M. I.; Magner, A. G.; Zabrodin, E.

2018-03-01

Properties of equilibrated nucleon system are studied within the ultra-relativistic quantum molecular dynamics (UrQMD) transport model. The UrQMD calculations are done within a finite box with periodic boundary conditions. The system achieves thermal equilibrium due to nucleon-nucleon elastic scattering. For the UrQMD-equilibrium state, nucleon energy spectra, equation of state, particle number fluctuations, and shear viscosity η are calculated. The UrQMD results are compared with both, statistical mechanics and Chapman-Enskog kinetic theory, for a classical system of nucleons with hard-core repulsion.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Z. D.; Wang, J.; Department of Chemistry, SUNY Stony Brook, New York 11794

We established a theoretical framework in terms of the curl flux, population landscape, and coherence for non-equilibrium quantum systems at steady state, through exploring the energy and charge transport in molecular processes. The curl quantum flux plays the key role in determining transport properties and the system reaches equilibrium when flux vanishes. The novel curl quantum flux reflects the degree of non-equilibriumness and the time-irreversibility. We found an analytical expression for the quantum flux and its relationship to the environmental pumping (non-equilibriumness quantified by the voltage away from the equilibrium) and the quantum tunneling. Furthermore, we investigated another quantum signature,more » the coherence, quantitatively measured by the non-zero off diagonal element of the density matrix. Populations of states give the probabilities of individual states and therefore quantify the population landscape. Both curl flux and coherence depend on steady state population landscape. Besides the environment-assistance which can give dramatic enhancement of coherence and quantum flux with high voltage at a fixed tunneling strength, the quantum flux is promoted by the coherence in the regime of small tunneling while reduced by the coherence in the regime of large tunneling, due to the non-monotonic relationship between the coherence and tunneling. This is in contrast to the previously found linear relationship. For the systems coupled to bosonic (photonic and phononic) reservoirs the flux is significantly promoted at large voltage while for fermionic (electronic) reservoirs the flux reaches a saturation after a significant enhancement at large voltage due to the Pauli exclusion principle. In view of the system as a quantum heat engine, we studied the non-equilibrium thermodynamics and established the analytical connections of curl quantum flux to the transport quantities such as energy (charge) transfer efficiency, chemical reaction efficiency, energy dissipation, heat and electric currents observed in the experiments. We observed a perfect transfer efficiency in chemical reactions at high voltage (chemical potential difference). Our theoretical predicted behavior of the electric current with respect to the voltage is in good agreements with the recent experiments on electron transfer in single molecules.« less

Phase stability in nanoscale material systems: extension from bulk phase diagrams

NASA Astrophysics Data System (ADS)

Bajaj, Saurabh; Haverty, Michael G.; Arróyave, Raymundo; Goddard Frsc, William A., III; Shankar, Sadasivan

2015-05-01

Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions.Phase diagrams of multi-component systems are critical for the development and engineering of material alloys for all technological applications. At nano dimensions, surfaces (and interfaces) play a significant role in changing equilibrium thermodynamics and phase stability. In this work, it is shown that these surfaces at small dimensions affect the relative equilibrium thermodynamics of the different phases. The CALPHAD approach for material surfaces (also termed ``nano-CALPHAD'') is employed to investigate these changes in three binary systems by calculating their phase diagrams at nano dimensions and comparing them with their bulk counterparts. The surface energy contribution, which is the dominant factor in causing these changes, is evaluated using the spherical particle approximation. It is first validated with the Au-Si system for which experimental data on phase stability of spherical nano-sized particles is available, and then extended to calculate phase diagrams of similarly sized particles of Ge-Si and Al-Cu. Additionally, the surface energies of the associated compounds are calculated using DFT, and integrated into the thermodynamic model of the respective binary systems. In this work we found changes in miscibilities, reaction compositions of about 5 at%, and solubility temperatures ranging from 100-200 K for particles of sizes 5 nm, indicating the importance of phase equilibrium analysis at nano dimensions. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr01535a

Self-organization of grafted polyelectrolyte layers via the coupling of chemical equilibrium and physical interactions.

PubMed

Tagliazucchi, Mario; de la Cruz, Mónica Olvera; Szleifer, Igal

2010-03-23

The competition between chemical equilibrium, for example protonation, and physical interactions determines the molecular organization and functionality of biological and synthetic systems. Charge regulation by displacement of acid-base equilibrium induced by changes in the local environment provides a feedback mechanism that controls the balance between electrostatic, van der Waals, steric interactions and molecular organization. Which strategies do responsive systems follow to globally optimize chemical equilibrium and physical interactions? We address this question by theoretically studying model layers of end-grafted polyacids. These layers spontaneously form self-assembled aggregates, presenting domains of controlled local pH and whose morphologies can be manipulated by the composition of the solution in contact with the film. Charge regulation stabilizes micellar domains over a wide range of pH by reducing the local charge in the aggregate at the cost of chemical free energy and gaining in hydrophobic interactions. This balance determines the boundaries between different aggregate morphologies. We show that a qualitatively new form of organization arises from the coupling between physical interactions and protonation equilibrium. This optimization strategy presents itself with polyelectrolytes coexisting in two different and well-defined protonation states. Our results underline the need of considering the coupling between chemical equilibrium and physical interactions due to their highly nonadditive behavior. The predictions provide guidelines for the creation of responsive polymer layers presenting self-organized patterns with functional properties and they give insights for the understanding of competing interactions in highly inhomogeneous and constrained environments such as those relevant in nanotechnology and those responsible for biological cells function.

Methane on Mars: Thermodynamic Equilibrium and Photochemical Calculations

NASA Technical Reports Server (NTRS)

Levine, J. S.; Summers, M. E.; Ewell, M.

2010-01-01

The detection of methane (CH4) in the atmosphere of Mars by Mars Express and Earth-based spectroscopy is very surprising, very puzzling, and very intriguing. On Earth, about 90% of atmospheric ozone is produced by living systems. A major question concerning methane on Mars is its origin - biological or geological. Thermodynamic equilibrium calculations indicated that methane cannot be produced by atmospheric chemical/photochemical reactions. Thermodynamic equilibrium calculations for three gases, methane, ammonia (NH3) and nitrous oxide (N2O) in the Earth s atmosphere are summarized in Table 1. The calculations indicate that these three gases should not exist in the Earth s atmosphere. Yet they do, with methane, ammonia and nitrous oxide enhanced 139, 50 and 12 orders of magnitude above their calculated thermodynamic equilibrium concentration due to the impact of life! Thermodynamic equilibrium calculations have been performed for the same three gases in the atmosphere of Mars based on the assumed composition of the Mars atmosphere shown in Table 2. The calculated thermodynamic equilibrium concentrations of the same three gases in the atmosphere of Mars is shown in Table 3. Clearly, based on thermodynamic equilibrium calculations, methane should not be present in the atmosphere of Mars, but it is in concentrations approaching 30 ppbv from three distinct regions on Mars.

Differential Selectivity of the Escherichia coli Cell Membrane Shifts the Equilibrium for the Enzyme-Catalyzed Isomerization of Galactose to Tagatose▿

PubMed Central

Kim, Jin-Ha; Lim, Byung-Chul; Yeom, Soo-Jin; Kim, Yeong-Su; Kim, Hye-Jung; Lee, Jung-Kul; Lee, Sook-Hee; Kim, Seon-Won; Oh, Deok-Kun

2008-01-01

An Escherichia coli galactose kinase gene knockout (ΔgalK) strain, which contains the l-arabinose isomerase gene (araA) to isomerize d-galactose to d-tagatose, showed a high conversion yield of tagatose compared with the original galK strain because galactose was not metabolized by endogenous galactose kinase. In whole cells of the ΔgalK strain, the isomerase-catalyzed reaction exhibited an equilibrium shift toward tagatose, producing a tagatose fraction of 68% at 37°C, whereas the purified l-arabinose isomerase gave a tagatose equilibrium fraction of 36%. These equilibrium fractions are close to those predicted from the measured equilibrium constants of the isomerization reaction catalyzed in whole cells and by the purified enzyme. The equilibrium shift in these cells resulted from the higher uptake and lower release rates for galactose, which is a common sugar substrate, than for tagatose, which is a rare sugar product. A ΔmglB mutant had decreased uptake rates for galactose and tagatose, indicating that a methylgalactoside transport system, MglABC, is the primary contributing transporter for the sugars. In the present study, whole-cell conversion using differential selectivity of the cell membrane was proposed as a method for shifting the equilibrium in sugar isomerization reactions. PMID:18263746

Differential selectivity of the Escherichia coli cell membrane shifts the equilibrium for the enzyme-catalyzed isomerization of galactose to tagatose.

PubMed

Kim, Jin-Ha; Lim, Byung-Chul; Yeom, Soo-Jin; Kim, Yeong-Su; Kim, Hye-Jung; Lee, Jung-Kul; Lee, Sook-Hee; Kim, Seon-Won; Oh, Deok-Kun

2008-04-01

An Escherichia coli galactose kinase gene knockout (DeltagalK) strain, which contains the l-arabinose isomerase gene (araA) to isomerize d-galactose to d-tagatose, showed a high conversion yield of tagatose compared with the original galK strain because galactose was not metabolized by endogenous galactose kinase. In whole cells of the DeltagalK strain, the isomerase-catalyzed reaction exhibited an equilibrium shift toward tagatose, producing a tagatose fraction of 68% at 37 degrees C, whereas the purified l-arabinose isomerase gave a tagatose equilibrium fraction of 36%. These equilibrium fractions are close to those predicted from the measured equilibrium constants of the isomerization reaction catalyzed in whole cells and by the purified enzyme. The equilibrium shift in these cells resulted from the higher uptake and lower release rates for galactose, which is a common sugar substrate, than for tagatose, which is a rare sugar product. A DeltamglB mutant had decreased uptake rates for galactose and tagatose, indicating that a methylgalactoside transport system, MglABC, is the primary contributing transporter for the sugars. In the present study, whole-cell conversion using differential selectivity of the cell membrane was proposed as a method for shifting the equilibrium in sugar isomerization reactions.

Equilibrium and out-of-equilibrium mechanics of living mammalian cytoplasm

NASA Astrophysics Data System (ADS)

Gupta, Satish Kumar; Guo, Ming

2017-10-01

Living cells are intrinsically non-equilibrium systems. They are driven out of equilibrium by the activity of the molecular motors and other enzymatic processes. This activity along with the ever present thermal agitation results in intracellular fluctuations inside the cytoplasm. In analogy to Brownian motion, the material property of the cytoplasm also influences the characteristics of these fluctuations. In this paper, through a combination of experimentation and theoretical analysis, we show that intracellular fluctuations are indeed due to non-thermal forces at relatively long time-scales, however, are dominated solely by thermal forces at relatively short time-scales. Thus, the cytoplasm of living mammalian cells behaves as an equilibrium material at short time-scales. The mean square displacement of these intracellular fluctuations scales inversely with the cytoplasmic shear modulus in this short time-scale equilibrium regime, and is inversely proportional to the square of the cytoplasmic shear modulus in the long time-scale out-of-equilibrium regime. Furthermore, we deploy passive microrheology based on these fluctuations to extract the mechanical property of the cytoplasm at the high-frequency regime. We show that the cytoplasm of living mammalian cells is a weak elastic gel in this regime; this is in an excellent agreement with an independent micromechanical measurement using optical tweezers.

On violations of Le Chatelier's principle for a temperature change in small systems observed for short times

NASA Astrophysics Data System (ADS)

Dasmeh, Pouria; Searles, Debra J.; Ajloo, Davood; Evans, Denis J.; Williams, Stephen R.

2009-12-01

Le Chatelier's principle states that when a system is disturbed, it will shift its equilibrium to counteract the disturbance. However for a chemical reaction in a small, confined system, the probability of observing it proceed in the opposite direction to that predicted by Le Chatelier's principle, can be significant. This work gives a molecular level proof of Le Chatelier's principle for the case of a temperature change. Moreover, a new, exact mathematical expression is derived that is valid for arbitrary system sizes and gives the relative probability that a single experiment will proceed in the endothermic or exothermic direction, in terms of a microscopic phase function. We show that the average of the time integral of this function is the maximum possible value of the purely irreversible entropy production for the thermal relaxation process. Our result is tested against computer simulations of the unfolding of a polypeptide. We prove that any equilibrium reaction mixture on average responds to a temperature increase by shifting its point of equilibrium in the endothermic direction.

The concept of temperature in space plasmas

NASA Astrophysics Data System (ADS)

Livadiotis, G.

2017-12-01

Independently of the initial distribution function, once the system is thermalized, its particles are stabilized into a specific distribution function parametrized by a temperature. Classical particle systems in thermal equilibrium have their phase-space distribution stabilized into a Maxwell-Boltzmann function. In contrast, space plasmas are particle systems frequently described by stationary states out of thermal equilibrium, namely, their distribution is stabilized into a function that is typically described by kappa distributions. The temperature is well-defined for systems at thermal equilibrium or stationary states described by kappa distributions. This is based on the equivalence of the two fundamental definitions of temperature, that is (i) the kinetic definition of Maxwell (1866) and (ii) the thermodynamic definition of Clausius (1862). This equivalence holds either for Maxwellians or kappa distributions, leading also to the equipartition theorem. The temperature and kappa index (together with density) are globally independent parameters characterizing the kappa distribution. While there is no equation of state or any universal relation connecting these parameters, various local relations may exist along the streamlines of space plasmas. Observations revealed several types of such local relations among plasma thermal parameters.

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures

DOE PAGES

Pestana, Luis Ruiz; Minnetian, Natalie; Lammers, Laura Nielsen; ...

2018-01-02

When driven out of equilibrium, many diverse systems can form complex spatial and dynamical patterns, even in the absence of attractive interactions. Using kinetic Monte Carlo simulations, we investigate the phase behavior of a binary system of particles of dissimilar size confined between semiflexible planar surfaces, in which the nanoconfinement introduces a non-local coupling between particles, which we model as an activation energy barrier to diffusion that decreases with the local fraction of the larger particle. The system autonomously reaches a cyclical non-equilibrium state characterized by the formation and dissolution of metastable micelle-like clusters with the small particles in themore » core and the large ones in the surrounding corona. The power spectrum of the fluctuations in the aggregation number exhibits 1/f noise reminiscent of self-organized critical systems. Finally, we suggest that the dynamical metastability of the micellar structures arises from an inversion of the energy landscape, in which the relaxation dynamics of one of the species induces a metastable phase for the other species.« less

Modeling Closed Equilibrium Systems of H2O-Dissolved CO2-Solid CaCO3.

PubMed

Tenno, Toomas; Uiga, Kalev; Mashirin, Alexsey; Zekker, Ivar; Rikmann, Ergo

2017-04-27

In many places in the world, including North Estonia, the bedrock is limestone, which consists mainly of CaCO 3 . Equilibrium processes in water involving dissolved CO 2 and solid CaCO 3 play a vital role in many biological and technological systems. The solubility of CaCO 3 in water is relatively low. Depending on the concentration of dissolved CO 2 , the solubility of CaCO 3 changes, which determines several important ground- and wastewater parameters, for example, Ca 2+ concentration and pH. The distribution of ions and molecules in the closed system solid H 2 O-dissolved CO 2 -solid CaCO 3 is described in terms of a structural scheme. Mathematical models were developed for the calculation of pH and concentrations of ions and molecules (Ca 2+ , CO 3 2- , HCO 3 - , H 2 CO 3 , CO 2 , H + , and OH - ) in the closed equilibrium system at different initial concentrations of CO 2 in the water phase using an iteration method. The developed models were then experimentally validated.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noronha, Jorge; Denicol, Gabriel S.

In this paper we obtain an analytical solution of the relativistic Boltzmann equation under the relaxation time approximation that describes the out-of-equilibrium dynamics of a radially expanding massless gas. This solution is found by mapping this expanding system in flat spacetime to a static flow in the curved spacetime AdS 2 Ⓧ S 2. We further derive explicit analytic expressions for the momentum dependence of the single-particle distribution function as well as for the spatial dependence of its moments. We find that this dissipative system has the ability to flow as a perfect fluid even though its entropy density doesmore » not match the equilibrium form. The nonequilibrium contribution to the entropy density is shown to be due to higher-order scalar moments (which possess no hydrodynamical interpretation) of the Boltzmann equation that can remain out of equilibrium but do not couple to the energy-momentum tensor of the system. Furthermore, in this system the slowly moving hydrodynamic degrees of freedom can exhibit true perfect fluidity while being totally decoupled from the fast moving, nonhydrodynamical microscopic degrees of freedom that lead to entropy production.« less

Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pestana, Luis Ruiz; Minnetian, Natalie; Lammers, Laura Nielsen

When driven out of equilibrium, many diverse systems can form complex spatial and dynamical patterns, even in the absence of attractive interactions. Using kinetic Monte Carlo simulations, we investigate the phase behavior of a binary system of particles of dissimilar size confined between semiflexible planar surfaces, in which the nanoconfinement introduces a non-local coupling between particles, which we model as an activation energy barrier to diffusion that decreases with the local fraction of the larger particle. The system autonomously reaches a cyclical non-equilibrium state characterized by the formation and dissolution of metastable micelle-like clusters with the small particles in themore » core and the large ones in the surrounding corona. The power spectrum of the fluctuations in the aggregation number exhibits 1/f noise reminiscent of self-organized critical systems. Finally, we suggest that the dynamical metastability of the micellar structures arises from an inversion of the energy landscape, in which the relaxation dynamics of one of the species induces a metastable phase for the other species.« less

Low temperature geothermal systems in carbonate-evaporitic rocks: Mineral equilibria assumptions and geothermometrical calculations. Insights from the Arnedillo thermal waters (Spain).

PubMed

Blasco, Mónica; Gimeno, María J; Auqué, Luis F

2018-02-15

Geothermometrical calculations in low-medium temperature geothermal systems hosted in carbonate-evaporitic rocks are complicated because 1) some of the classical chemical geothermometers are, usually, inadequate (since they were developed for higher temperature systems with different mineral-water equilibria at depth) and 2) the chemical geothermometers calibrated for these systems (based on the Ca and Mg or SO 4 and F contents) are not free of problems either. The case study of the Arnedillo thermal system, a carbonate-evaporitic system of low temperature, will be used to deal with these problems through the combination of several geothermometrical techniques (chemical and isotopic geothermometers and geochemical modelling). The reservoir temperature of the Arnedillo geothermal system has been established to be in the range of 87±13°C being the waters in equilibrium with respect to calcite, dolomite, anhydrite, quartz, albite, K-feldspar and other aluminosilicates. Anhydrite and quartz equilibria are highly reliable to stablish the reservoir temperature. Additionally, the anhydrite equilibrium explains the coherent results obtained with the δ 18 O anhydrite - water geothermometer. The equilibrium with respect to feldspars and other aluminosilicates is unusual in carbonate-evaporitic systems and it is probably related to the presence of detrital material in the aquifer. The identification of the expected equilibria with calcite and dolomite presents an interesting problem associated to dolomite. Variable order degrees of dolomite can be found in natural systems and this fact affects the associated equilibrium temperature in the geothermometrical modelling and also the results from the Ca-Mg geothermometer. To avoid this uncertainty, the order degree of the dolomite present in the Arnedillo reservoir has been determined and the results indicate 18.4% of ordered dolomite and 81.6% of disordered dolomite. Overall, the results suggest that this multi-technique approach is very useful to solve some of the problems associated to the study of carbonate-evaporitic geothermal systems. Copyright © 2017 Elsevier B.V. All rights reserved.

Molten salt reactor neutronics and fuel cycle modeling and simulation with SCALE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Betzler, Benjamin R.; Powers, Jeffrey J.; Worrall, Andrew

Current interest in advanced nuclear energy and molten salt reactor (MSR) concepts has enhanced interest in building the tools necessary to analyze these systems. A Python script known as ChemTriton has been developed to simulate equilibrium MSR fuel cycle performance by modeling the changing isotopic composition of an irradiated fuel salt using SCALE for neutron transport and depletion calculations. Some capabilities in ChemTriton that have improved, include a generic geometry capable of modeling multi-zone and multi-fluid systems, enhanced time-dependent feed and separations, and a critical concentration search. Although more generally applicable, the capabilities developed to date are illustrated in thismore » paper in three applied problems: (1) simulating the startup of a thorium-based MSR fuel cycle (a likely scenario requires the first of these MSRs to be started without available 233U); (2) determining the effect of the removal of different fission products on MSR operations; and (3) obtaining the equilibrium concentration of a mixed-oxide light-water reactor fuel in a two-stage fuel cycle with a sodium fast reactor. Moreover, the third problem is chosen to demonstrate versatility in an application to analyze the fuel cycle of a non-MSR system. During the first application, the initial fuel salt compositions fueled with different sources of fissile material are made feasible after (1) removing the associated nonfissile actinides after much of the initial fissile isotopes have burned and (2) optimizing the thorium concentration to maintain a critical configuration without significantly reducing breeding capability. In the second application, noble metal, volatile gas, and rare earth element fission products are shown to have a strong negative effect on criticality in a uranium-fueled thermal-spectrum MSR; their removal significantly increases core lifetime (by 30%) and fuel utilization. In the third application, the fuel of a mixed-oxide light-water reactor approaches an equilibrium composition after 20 depletion steps, demonstrating the potential for the longer time scales required to achieve equilibrium for solid-fueled systems over liquid fuel systems. This time to equilibrium can be reduced by starting with an initial fuel composition closer to that of the equilibrium fuel, reducing the need to handle time-dependent fuel compositions.« less

Molten salt reactor neutronics and fuel cycle modeling and simulation with SCALE

DOE PAGES

Betzler, Benjamin R.; Powers, Jeffrey J.; Worrall, Andrew

2017-03-01

Current interest in advanced nuclear energy and molten salt reactor (MSR) concepts has enhanced interest in building the tools necessary to analyze these systems. A Python script known as ChemTriton has been developed to simulate equilibrium MSR fuel cycle performance by modeling the changing isotopic composition of an irradiated fuel salt using SCALE for neutron transport and depletion calculations. Some capabilities in ChemTriton that have improved, include a generic geometry capable of modeling multi-zone and multi-fluid systems, enhanced time-dependent feed and separations, and a critical concentration search. Although more generally applicable, the capabilities developed to date are illustrated in thismore » paper in three applied problems: (1) simulating the startup of a thorium-based MSR fuel cycle (a likely scenario requires the first of these MSRs to be started without available 233U); (2) determining the effect of the removal of different fission products on MSR operations; and (3) obtaining the equilibrium concentration of a mixed-oxide light-water reactor fuel in a two-stage fuel cycle with a sodium fast reactor. Moreover, the third problem is chosen to demonstrate versatility in an application to analyze the fuel cycle of a non-MSR system. During the first application, the initial fuel salt compositions fueled with different sources of fissile material are made feasible after (1) removing the associated nonfissile actinides after much of the initial fissile isotopes have burned and (2) optimizing the thorium concentration to maintain a critical configuration without significantly reducing breeding capability. In the second application, noble metal, volatile gas, and rare earth element fission products are shown to have a strong negative effect on criticality in a uranium-fueled thermal-spectrum MSR; their removal significantly increases core lifetime (by 30%) and fuel utilization. In the third application, the fuel of a mixed-oxide light-water reactor approaches an equilibrium composition after 20 depletion steps, demonstrating the potential for the longer time scales required to achieve equilibrium for solid-fueled systems over liquid fuel systems. This time to equilibrium can be reduced by starting with an initial fuel composition closer to that of the equilibrium fuel, reducing the need to handle time-dependent fuel compositions.« less

The critical roles of information and nonequilibrium thermodynamics in evolution of living systems.

PubMed

Gatenby, Robert A; Frieden, B Roy

2013-04-01

Living cells are spatially bounded, low entropy systems that, although far from thermodynamic equilibrium, have persisted for billions of years. Schrödinger, Prigogine, and others explored the physical principles of living systems primarily in terms of the thermodynamics of order, energy, and entropy. This provided valuable insights, but not a comprehensive model. We propose the first principles of living systems must include: (1) Information dynamics, which permits conversion of energy to order through synthesis of specific and reproducible, structurally-ordered components; and (2) Nonequilibrium thermodynamics, which generate Darwinian forces that optimize the system.Living systems are fundamentally unstable because they exist far from thermodynamic equilibrium, but this apparently precarious state allows critical response that includes: (1) Feedback so that loss of order due to environmental perturbations generate information that initiates a corresponding response to restore baseline state. (2) Death due to a return to thermodynamic equilibrium to rapidly eliminate systems that cannot maintain order in local conditions. (3) Mitosis that rewards very successful systems, even when they attain order that is too high to be sustainable by environmental energy, by dividing so that each daughter cell has a much smaller energy requirement. Thus, nonequilibrium thermodynamics are ultimately responsible for Darwinian forces that optimize system dynamics, conferring robustness sufficient to allow continuous existence of living systems over billions of years.

Parametric Symmetry Breaking in a Nonlinear Resonator

NASA Astrophysics Data System (ADS)

Leuch, Anina; Papariello, Luca; Zilberberg, Oded; Degen, Christian L.; Chitra, R.; Eichler, Alexander

2016-11-01

Much of the physical world around us can be described in terms of harmonic oscillators in thermodynamic equilibrium. At the same time, the far-from-equilibrium behavior of oscillators is important in many aspects of modern physics. Here, we investigate a resonating system subject to a fundamental interplay between intrinsic nonlinearities and a combination of several driving forces. We have constructed a controllable and robust realization of such a system using a macroscopic doubly clamped string. We experimentally observe a hitherto unseen double hysteresis in both the amplitude and the phase of the resonator's response function and present a theoretical model that is in excellent agreement with the experiment. Our work unveils that the double hysteresis is a manifestation of an out-of-equilibrium symmetry breaking between parametric phase states. Such a fundamental phenomenon, in the most ubiquitous building block of nature, paves the way for the investigation of new dynamical phases of matter in parametrically driven many-body systems and motivates applications ranging from ultrasensitive force detection to low-energy computing memory units.

H theorem for generalized entropic forms within a master-equation framework

NASA Astrophysics Data System (ADS)

Casas, Gabriela A.; Nobre, Fernando D.; Curado, Evaldo M. F.

2016-03-01

The H theorem is proven for generalized entropic forms, in the case of a discrete set of states. The associated probability distributions evolve in time according to a master equation, for which the corresponding transition rates depend on these entropic forms. An important equation describing the time evolution of the transition rates and probabilities in such a way as to drive the system towards an equilibrium state is found. In the particular case of Boltzmann-Gibbs entropy, it is shown that this equation is satisfied in the microcanonical ensemble only for symmetric probability transition rates, characterizing a single path to the equilibrium state. This equation fulfils the proof of the H theorem for generalized entropic forms, associated with systems characterized by complex dynamics, e.g., presenting nonsymmetric probability transition rates and more than one path towards the same equilibrium state. Some examples considering generalized entropies of the literature are discussed, showing that they should be applicable to a wide range of natural phenomena, mainly those within the realm of complex systems.

Longitudinal magnetization dynamics in Heisenberg magnets: Spin Green functions approach (Review Article)

NASA Astrophysics Data System (ADS)

Krivoruchko, V. N.

2017-11-01

In spite of the fact that dynamical properties of magnets have been extensively studied over the past years, the longitudinal magnetization dynamics is still much less understood than transverse one even in the equilibrium state of a system. In this paper, we give a review of existing, based on quantum-mechanical approach, theoretical descriptions of the longitudinal magnetization dynamics for ferro-, ferri- and antiferromagnetic dielectrics. The aim is to reveal specific features of this type of magnetization vibrations under description a system within the framework of one of the basic model theory of magnetism—the Heisenberg model. Related experimental investigations as well as open questions are also briefly discussed. We hope that understanding of the longitudinal magnetization dynamics distinctive features in the equilibrium state have to be a reference point for a theory uncovering the physical mechanisms that govern ultrafast spin dynamics after femtosecond laser pulse demagnetization when a system is far beyond an equilibrium state.

Ultrafast energy transfer with competing channels: Non-equilibrium Förster and Modified Redfield theories

NASA Astrophysics Data System (ADS)

Seibt, Joachim; Mančal, Tomáš

2017-05-01

We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to relax to quasi-equilibrium in the electronic excited state of the donor molecule, and thus the conditions of validity of Förster and Modified Redfield theories in their standard formulations do not apply. We derive non-equilibrium versions of the two well-known rate theories and apply them to the case of carotenoid-chlorophyll energy transfer. Although our reduced density matrix approach does not account for the formation of vibronic excitons, it still confirms the important role of the donor ground-state vibrational states in establishing the resonance energy transfer conditions. We show that it is essential to work with a theory valid in a strong system-bath interaction regime to obtain correct dependence of the rates on donor-acceptor energy gap.

Generalized hydrodynamics and non-equilibrium steady states in integrable many-body quantum systems

NASA Astrophysics Data System (ADS)

Vasseur, Romain; Bulchandani, Vir; Karrasch, Christoph; Moore, Joel

The long-time dynamics of thermalizing many-body quantum systems can typically be described in terms of a conventional hydrodynamics picture that results from the decay of all but a few slow modes associated with standard conservation laws (such as particle number, energy, or momentum). However, hydrodynamics is expected to fail for integrable systems that are characterized by an infinite number of conservation laws, leading to unconventional transport properties and to complex non-equilibrium states beyond the traditional dogma of statistical mechanics. In this talk, I will describe recent attempts to understand such stationary states far from equilibrium using a generalized hydrodynamics picture. I will discuss the consistency of ``Bethe-Boltzmann'' kinetic equations with linear response Drude weights and with density-matrix renormalization group calculations. This work was supported by the Department of Energy through the Quantum Materials program (R. V.), NSF DMR-1206515, AFOSR MURI and a Simons Investigatorship (J. E. M.), DFG through the Emmy Noether program KA 3360/2-1 (C. K.).

Thermalization of entanglement.

PubMed

Zhang, Liangsheng; Kim, Hyungwon; Huse, David A

2015-06-01

We explore the dynamics of the entanglement entropy near equilibrium in highly entangled pure states of two quantum-chaotic spin chains undergoing unitary time evolution. We examine the relaxation to equilibrium from initial states with either less or more entanglement entropy than the equilibrium value, as well as the dynamics of the spontaneous fluctuations of the entanglement that occur in equilibrium. For the spin chain with a time-independent Hamiltonian and thus an extensive conserved energy, we find slow relaxation of the entanglement entropy near equilibration. Such slow relaxation is absent in a Floquet spin chain with a Hamiltonian that is periodic in time and thus has no local conservation law. Therefore, we argue that slow diffusive energy transport is responsible for the slow relaxation of the entanglement entropy in the Hamiltonian system.

Equilibrium stochastic dynamics of a Brownian particle in inhomogeneous space: Derivation of an alternative model

NASA Astrophysics Data System (ADS)

Bhattacharyay, A.

2018-03-01

An alternative equilibrium stochastic dynamics for a Brownian particle in inhomogeneous space is derived. Such a dynamics can model the motion of a complex molecule in its conformation space when in equilibrium with a uniform heat bath. The derivation is done by a simple generalization of the formulation due to Zwanzig for a Brownian particle in homogeneous heat bath. We show that, if the system couples to different number of bath degrees of freedom at different conformations then the alternative model gets derived. We discuss results of an experiment by Faucheux and Libchaber which probably has indicated possible limitation of the Boltzmann distribution as equilibrium distribution of a Brownian particle in inhomogeneous space and propose experimental verification of the present theory using similar methods.

Communication: Microphase equilibrium and assembly dynamics.

PubMed

Zhuang, Yuan; Charbonneau, Patrick

2017-09-07

Despite many attempts, ordered equilibrium microphases have yet to be obtained in experimental colloidal suspensions. The recent computation of the equilibrium phase diagram of a microscopic, particle-based microphase former [Zhuang et al., Phys. Rev. Lett. 116, 098301 (2016)] has nonetheless found such mesoscale assemblies to be thermodynamically stable. Here, we consider their equilibrium and assembly dynamics. At intermediate densities above the order-disorder transition, we identify four different dynamical regimes and the structural changes that underlie the dynamical crossovers from one disordered regime to the next. Below the order-disorder transition, we also find that periodic lamellae are the most dynamically accessible of the periodic microphases. Our analysis thus offers a comprehensive view of the dynamics of disordered microphases and a route to the assembly of periodic microphases in a putative well-controlled, experimental system.

Prethermalized states of quenched spinor condensates

NASA Astrophysics Data System (ADS)

Chakram, Srivatsan; Patil, Yogesh Sharad; Vengalattore, Mukund

2015-05-01

Due to the interplay between spin and charge degrees of freedom, spinor Bose condensates exhibit a rich tapestry of magnetically ordered phases and topological defects. The non-equilibrium properties of these fluids have been the topic of recent interest. We have previously shown that quenched spinor condensates exhibit robust prethermalized states characterized by asymptotic correlations that differ from thermodynamic predictions. These non-equilibrium states arise due to the disparate energy scales between the phonon and magnon excitations. The identification of a microscopic origin of prethermalization makes this system a promising platform for studies of prethermalization and possible universal scaling relations that characterize these nonequilibrium many-body states. We elaborate on our studies of prethermalized spinor condensates and the prospects of observing a dynamical Kosterlitz-Thouless transition in this system. This work is supported by the ARO MURI on non-equilibrium dynamics.

Epidemiology today: Mitigating threats to an ecosystem.

PubMed

Kreiger, Nancy

2016-06-27

Ecosystems comprise all the living and non-living things in a particular area (e.g., rain forest, desert), which interact and maintain equilibrium. Loss of equilibrium (e.g., clear-cutting trees in a rain forest) can mean the decline of the ecosystem, unless it is able to adapt to the new circumstances. The term "knowledge ecosystem" describes an approach to managing knowledge in a particular field; the components of this system include the people, the technological skills and resources, and information or data. Epidemiology can be thought of as a knowledge ecosystem and, like ecological systems, its existence can be threatened, from both internal and external forces that may alter its equilibrium. This paper describes some threats to the epidemiology knowledge ecosystem, how these threats came about, and what responses we can make that may serve to mitigate those threats.

Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters

NASA Astrophysics Data System (ADS)

Arias, E.; Florez, E.; Pérez-Torres, J. F.

2017-06-01

A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu7, Cu9, and Cu11 as benchmark systems, and Cu38 and Ni9 as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9 are reported.

Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters.

PubMed

Arias, E; Florez, E; Pérez-Torres, J F

2017-06-28

A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu 7 , Cu 9 , and Cu 11 as benchmark systems, and Cu 38 and Ni 9 as novel systems. New equilibrium structures for Cu 9 , Cu 11 , Cu 38 , and Ni 9 are reported.

Thermodynamic parameters for adsorption equilibrium of heavy metals and dyes from wastewaters: Research updated.

PubMed

Chang, Yingju; Lai, Juin-Yih; Lee, Duu-Jong

2016-12-01

The standard Gibbs free energy, enthalpy and entropy change data for adsorption equilibrium reported in biosorption literature during January 2013-May2016 were listed. Since the studied biosorption systems are all near-equilibrium processes, the enthalpy and entropy change data evaluated by fitting temperature-dependent free energy data using van Hoff's equation reveal a compensation artifact. Additional confusion is introduced with arbitrarily chosen adsorbate concentration unit in bulk solution that added free energy change of mixing into the reported free energy and enthalpy change data. Different standard states may be chosen for properly describing biosorption processes; however, this makes the general comparison between data from different systems inappropriate. No conclusion should be drawn based on unjustified thermodynamic parameters reported in biosorption studies. Copyright © 2016 Elsevier Ltd. All rights reserved.

Emergent equilibrium in many-body optical bistability

NASA Astrophysics Data System (ADS)

Foss-Feig, Michael; Niroula, Pradeep; Young, Jeremy; Hafezi, Mohammad; Gorshkov, Alexey; Wilson, Ryan; Maghrebi, Mohammad

2017-04-01

Many-body systems constructed of quantum-optical building blocks can now be realized in experimental platforms ranging from exciton-polariton fluids to Rydberg gases, establishing a fascinating interface between traditional many-body physics and the non-equilibrium setting of cavity-QED. At this interface the standard intuitions of both fields are called into question, obscuring issues as fundamental as the role of fluctuations, dimensionality, and symmetry on the nature of collective behavior and phase transitions. We study the driven-dissipative Bose-Hubbard model, a minimal description of atomic, optical, and solid-state systems in which particle loss is countered by coherent driving. Despite being a lattice version of optical bistability-a foundational and patently non-equilibrium model of cavity-QED-the steady state possesses an emergent equilibrium description in terms of an Ising model. We establish this picture by identifying a limit in which the quantum dynamics is asymptotically equivalent to non-equilibrium Langevin equations, which support a phase transition described by model A of the Hohenberg-Halperin classification. Simulations of the Langevin equations corroborate this picture, producing results consistent with the behavior of a finite-temperature Ising model. M.F.M., J.T.Y., and A.V.G. acknowledge support by ARL CDQI, ARO MURI, NSF QIS, ARO, NSF PFC at JQI, and AFOSR. R.M.W. acknowledges partial support from the NSF under Grant No. PHYS-1516421. M.H. acknowledges support by AFOSR-MURI, ONR and Sloan Foundation.

A Consideration of HALO Type Orbit Designation and Maintaining for KUAFU-A and WSO/UV Missions

NASA Astrophysics Data System (ADS)

Nianchuan, J.; Xian, S.; Jianguo, Y.; Guangli, W.; Jingsong, P.

In the new era of deep space exploration more and more explorations at special places or points in solar system are carried out and planned There are five equilibrium points in the Sun-Earth system and the orbits around these points have good dynamic attribute Due to this reason The areas vicinity equilibrium points have many advantages for space exploration In recent 20 years the NASA and ESA have successfully launched several spacecrafts orbiting the Sun-Earth collinear equilibrium points Following the developing steps of space and deep space exploration in China Chinese scientists and engineers are considering and suggesting two equilibrium points explorations One is named KUAFU-A mission whose craft will orbit L1 point and the scientific target is studying the evolution of space weather of solar-terrestrial area The other is WSO UV mission whose craft will orbit L2 point and the scientific target is studying the structure and evolution of galaxies This report is mainly about HALO type orbit designation and maintaining for these two missions Following points are included 1 Briefly reviewing the explorations at the equilibrium points launched by NASA and ESA 2 Simply introducing the exploration KUAFU-A and WSO UV 3 Discussing the designation and maintaining of HALO type orbits in some detail for KUAFU-A and WSO UV

Observation of discrete time-crystalline order in a disordered dipolar many-body system

NASA Astrophysics Data System (ADS)

Choi, Soonwon; Choi, Joonhee; Landig, Renate; Kucsko, Georg; Zhou, Hengyun; Isoya, Junichi; Jelezko, Fedor; Onoda, Shinobu; Sumiya, Hitoshi; Khemani, Vedika; von Keyserlingk, Curt; Yao, Norman Y.; Demler, Eugene; Lukin, Mikhail D.

2017-03-01

Understanding quantum dynamics away from equilibrium is an outstanding challenge in the modern physical sciences. Out-of-equilibrium systems can display a rich variety of phenomena, including self-organized synchronization and dynamical phase transitions. More recently, advances in the controlled manipulation of isolated many-body systems have enabled detailed studies of non-equilibrium phases in strongly interacting quantum matter; for example, the interplay between periodic driving, disorder and strong interactions has been predicted to result in exotic ‘time-crystalline’ phases, in which a system exhibits temporal correlations at integer multiples of the fundamental driving period, breaking the discrete time-translational symmetry of the underlying drive. Here we report the experimental observation of such discrete time-crystalline order in a driven, disordered ensemble of about one million dipolar spin impurities in diamond at room temperature. We observe long-lived temporal correlations, experimentally identify the phase boundary and find that the temporal order is protected by strong interactions. This order is remarkably stable to perturbations, even in the presence of slow thermalization. Our work opens the door to exploring dynamical phases of matter and controlling interacting, disordered many-body systems.

The two-stage dynamics in the Fermi-Pasta-Ulam problem: From regular to diffusive behavior

NASA Astrophysics Data System (ADS)

Ponno, A.; Christodoulidi, H.; Skokos, Ch.; Flach, S.

2011-12-01

A numerical and analytical study of the relaxation to equilibrium of both the Fermi-Pasta-Ulam (FPU) α-model and the integrable Toda model, when the fundamental mode is initially excited, is reported. We show that the dynamics of both systems is almost identical on the short term, when the energies of the initially unexcited modes grow in geometric progression with time, through a secular avalanche process. At the end of this first stage of the dynamics, the time-averaged modal energy spectrum of the Toda system stabilizes to its final profile, well described, at low energy, by the spectrum of a q-breather. The Toda equilibrium state is clearly shown to describe well the long-living quasi-state of the FPU system. On the long term, the modal energy spectrum of the FPU system slowly detaches from the Toda one by a diffusive-like rising of the tail modes, and eventually reaches the equilibrium flat shape. We find a simple law describing the growth of tail modes, which enables us to estimate the time-scale to equipartition of the FPU system, even when, at small energies, it becomes unobservable.

Perfect fluidity of a dissipative system: Analytical solution for the Boltzmann equation in AdS 2 Ⓧ S 2

DOE PAGES

Noronha, Jorge; Denicol, Gabriel S.

2015-12-30

In this paper we obtain an analytical solution of the relativistic Boltzmann equation under the relaxation time approximation that describes the out-of-equilibrium dynamics of a radially expanding massless gas. This solution is found by mapping this expanding system in flat spacetime to a static flow in the curved spacetime AdS 2 Ⓧ S 2. We further derive explicit analytic expressions for the momentum dependence of the single-particle distribution function as well as for the spatial dependence of its moments. We find that this dissipative system has the ability to flow as a perfect fluid even though its entropy density doesmore » not match the equilibrium form. The nonequilibrium contribution to the entropy density is shown to be due to higher-order scalar moments (which possess no hydrodynamical interpretation) of the Boltzmann equation that can remain out of equilibrium but do not couple to the energy-momentum tensor of the system. Furthermore, in this system the slowly moving hydrodynamic degrees of freedom can exhibit true perfect fluidity while being totally decoupled from the fast moving, nonhydrodynamical microscopic degrees of freedom that lead to entropy production.« less

Rapid exploration of configuration space with diffusion-map-directed molecular dynamics.

PubMed

Zheng, Wenwei; Rohrdanz, Mary A; Clementi, Cecilia

2013-10-24

The gap between the time scale of interesting behavior in macromolecular systems and that which our computational resources can afford often limits molecular dynamics (MD) from understanding experimental results and predicting what is inaccessible in experiments. In this paper, we introduce a new sampling scheme, named diffusion-map-directed MD (DM-d-MD), to rapidly explore molecular configuration space. The method uses a diffusion map to guide MD on the fly. DM-d-MD can be combined with other methods to reconstruct the equilibrium free energy, and here, we used umbrella sampling as an example. We present results from two systems: alanine dipeptide and alanine-12. In both systems, we gain tremendous speedup with respect to standard MD both in exploring the configuration space and reconstructing the equilibrium distribution. In particular, we obtain 3 orders of magnitude of speedup over standard MD in the exploration of the configurational space of alanine-12 at 300 K with DM-d-MD. The method is reaction coordinate free and minimally dependent on a priori knowledge of the system. We expect wide applications of DM-d-MD to other macromolecular systems in which equilibrium sampling is not affordable by standard MD.

Rapid Exploration of Configuration Space with Diffusion Map-directed-Molecular Dynamics

PubMed Central

Zheng, Wenwei; Rohrdanz, Mary A.; Clementi, Cecilia

2013-01-01

The gap between the timescale of interesting behavior in macromolecular systems and that which our computational resources can afford oftentimes limits Molecular Dynamics (MD) from understanding experimental results and predicting what is inaccessible in experiments. In this paper, we introduce a new sampling scheme, named Diffusion Map-directed-MD (DM-d-MD), to rapidly explore molecular configuration space. The method uses diffusion map to guide MD on the fly. DM-d-MD can be combined with other methods to reconstruct the equilibrium free energy, and here we used umbrella sampling as an example. We present results from two systems: alanine dipeptide and alanine-12. In both systems we gain tremendous speedup with respect to standard MD both in exploring the configuration space and reconstructing the equilibrium distribution. In particular, we obtain 3 orders of magnitude of speedup over standard MD in the exploration of the configurational space of alanine-12 at 300K with DM-d-MD. The method is reaction coordinate free and minimally dependent on a priori knowledge of the system. We expect wide applications of DM-d-MD to other macromolecular systems in which equilibrium sampling is not affordable by standard MD. PMID:23865517

Toward the Application of the Maximum Entropy Production Principle to a Broader Range of Far From Equilibrium Dissipative Systems

NASA Astrophysics Data System (ADS)

Lineweaver, C. H.

2005-12-01

The principle of Maximum Entropy Production (MEP) is being usefully applied to a wide range of non-equilibrium processes including flows in planetary atmospheres and the bioenergetics of photosynthesis. Our goal of applying the principle of maximum entropy production to an even wider range of Far From Equilibrium Dissipative Systems (FFEDS) depends on the reproducibility of the evolution of the system from macro-state A to macro-state B. In an attempt to apply the principle of MEP to astronomical and cosmological structures, we investigate the problematic relationship between gravity and entropy. In the context of open and non-equilibrium systems, we use a generalization of the Gibbs free energy to include the sources of free energy extracted by non-living FFEDS such as hurricanes and convection cells. Redox potential gradients and thermal and pressure gradients provide the free energy for a broad range of FFEDS, both living and non-living. However, these gradients have to be within certain ranges. If the gradients are too weak, FFEDS do not appear. If the gradients are too strong FFEDS disappear. Living and non-living FFEDS often have different source gradients (redox potential gradients vs thermal and pressure gradients) and when they share the same gradient, they exploit different ranges of the gradient. In a preliminary attempt to distinguish living from non-living FFEDS, we investigate the parameter space of: type of gradient and steepness of gradient.

Calculation of the relative metastabilities of proteins using the CHNOSZ software package

PubMed Central

Dick, Jeffrey M

2008-01-01

Background Proteins of various compositions are required by organisms inhabiting different environments. The energetic demands for protein formation are a function of the compositions of proteins as well as geochemical variables including temperature, pressure, oxygen fugacity and pH. The purpose of this study was to explore the dependence of metastable equilibrium states of protein systems on changes in the geochemical variables. Results A software package called CHNOSZ implementing the revised Helgeson-Kirkham-Flowers (HKF) equations of state and group additivity for ionized unfolded aqueous proteins was developed. The program can be used to calculate standard molal Gibbs energies and other thermodynamic properties of reactions and to make chemical speciation and predominance diagrams that represent the metastable equilibrium distributions of proteins. The approach takes account of the chemical affinities of reactions in open systems characterized by the chemical potentials of basis species. The thermodynamic database included with the package permits application of the software to mineral and other inorganic systems as well as systems of proteins or other biomolecules. Conclusion Metastable equilibrium activity diagrams were generated for model cell-surface proteins from archaea and bacteria adapted to growth in environments that differ in temperature and chemical conditions. The predicted metastable equilibrium distributions of the proteins can be compared with the optimal growth temperatures of the organisms and with geochemical variables. The results suggest that a thermodynamic assessment of protein metastability may be useful for integrating bio- and geochemical observations. PMID:18834534

Chaotic Dynamics in a Low-Energy Transfer Strategy to the Equilateral Equilibrium Points in the Earth-Moon System

NASA Astrophysics Data System (ADS)

Salazar, F. J. T.; Macau, E. E. N.; Winter, O. C.

In the frame of the equilateral equilibrium points exploration, numerous future space missions will require maximization of payload mass, simultaneously achieving reasonable transfer times. To fulfill this request, low-energy non-Keplerian orbits could be used to reach L4 and L5 in the Earth-Moon system instead of high energetic transfers. Previous studies have shown that chaos in physical systems like the restricted three-body Earth-Moon-particle problem can be used to direct a chaotic trajectory to a target that has been previously considered. In this work, we propose to transfer a spacecraft from a circular Earth Orbit in the chaotic region to the equilateral equilibrium points L4 and L5 in the Earth-Moon system, exploiting the chaotic region that connects the Earth with the Moon and changing the trajectory of the spacecraft (relative to the Earth) by using a gravity assist maneuver with the Moon. Choosing a sequence of small perturbations, the time of flight is reduced and the spacecraft is guided to a proper trajectory so that it uses the Moon's gravitational force to finally arrive at a desired target. In this study, the desired target will be an orbit about the Lagrangian equilibrium points L4 or L5. This strategy is not only more efficient with respect to thrust requirement, but also its time transfer is comparable to other known transfer techniques based on time optimization.

Achieving Chemical Equilibrium: The Role of Imposed Conditions in the Ammonia Formation Reaction

ERIC Educational Resources Information Center

Tellinghuisen, Joel

2006-01-01

Under conditions of constant temperature T and pressure P, chemical equilibrium occurs in a closed system (fixed mass) when the Gibbs free energy G of the reaction mixture is minimized. However, when chemical reactions occur under other conditions, other thermodynamic functions are minimized or maximized. For processes at constant T and volume V,…

Mimicking Nonequilibrium Steady States with Time-Periodic Driving

DTIC Science & Technology

2016-08-29

nonequilibrium steady states, and vice versa, within the theoretical framework of discrete-state stochastic thermodynamics . Nonequilibrium steady states...equilibrium [2], spontaneous relaxation towards equilibrium [3], nonequilibrium steady states generated by fixed thermodynamic forces [4], and stochastic pumps...paradigm, a system driven by fixed thermodynamic forces—such as temperature gradients or chemical potential differences— reaches a steady state in

A Counterintuitive Toy: The Bird That Never Falls Down.

ERIC Educational Resources Information Center

Fort, J.; Llebot, J. E.; Saurina, J.; Sunol, J. J.

1998-01-01

Describes a toy shaped like a bird that has an intuitively astonishing property: no matter how far away from equilibrium it is moved, it oscillates back to equilibrium. The behavior of this physical system is explained and is used to illustrate the concept of mechanical stability and the usefulness of making simple, idealized models for describing…

Microeconomics, Socialization, and Norms. Program Report No. 79-B22.

ERIC Educational Resources Information Center

Field, Alexander J.

Microeconomic theory encompasses two basic theoretical concepts. First is the theory of general competitive equilibrium in a market economy, which holds that the actions of any one agent cannot affect prices or quantities for the system as a whole. The second is that when the conditions of competitive equilibrium do not apply, theories of games…

40 CFR 63.1571 - How and when do I conduct a performance test or other initial compliance demonstration?

Code of Federal Regulations, 2011 CFR

2011-07-01

... the option in paragraph (a)(1)(iii) in § 63.1564 (Ni lb/hr), and you use continuous parameter monitoring systems, you must establish an operating limit for the equilibrium catalyst Ni concentration based on the laboratory analysis of the equilibrium catalyst Ni concentration from the initial performance...

User's manual for the FLORA equilibrium and stability code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Freis, R.P.; Cohen, B.I.

1985-04-01

This document provides a user's guide to the content and use of the two-dimensional axisymmetric equilibrium and stability code FLORA. FLORA addresses the low-frequency MHD stability of long-thin axisymmetric tandem mirror systems with finite pressure and finite-larmor-radius effects. FLORA solves an initial-value problem for interchange, rotational, and ballooning stability.

FLORA

DOE Office of Scientific and Technical Information (OSTI.GOV)

1985-04-01

FLORA solves, in a 2D domain for the linearized stability of a long-thin (paraxial)axisymmetric equilibrium. This is of interest for determining the magnetohydrodynamic stability of a magnetic mirror plasma confinement system including finite-Larmor radius and rotation effects. An axisymmetric plasma equilibrium is specified by providing pressure profiles, the plasma mass density, the vacuum magnetic fields, and plasma electric potential as functions of (?).

Some Considerations on the Fundamentals of Chemical Kinetics: Steady State, Quasi-Equilibrium, and Transition State Theory

ERIC Educational Resources Information Center

Perez-Benito, Joaquin F.

2017-01-01

The elementary reaction sequence A ? I ? Products is the simplest mechanism for which the steady-state and quasi-equilibrium kinetic approximations can be applied. The exact integrated solutions for this chemical system allow inferring the conditions that must fulfill the rate constants for the different approximations to hold. A graphical…

Using the Logarithmic Concentration Diagram, Log "C", to Teach Acid-Base Equilibrium

ERIC Educational Resources Information Center

Kovac, Jeffrey

2012-01-01

Acid-base equilibrium is one of the most important and most challenging topics in a typical general chemistry course. This article introduces an alternative to the algebraic approach generally used in textbooks, the graphical log "C" method. Log "C" diagrams provide conceptual insight into the behavior of aqueous acid-base systems and allow…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deffner, Sebastian; Zurek, Wojciech H.

Envariance—entanglement assisted invariance—is a recently discovered symmetry of composite quantum systems. Here, we show that thermodynamic equilibrium states are fully characterized by their envariance. In particular, the microcanonical equilibrium of a systemmore » $${ \\mathcal S }$$ with Hamiltonian $${H}_{{ \\mathcal S }}$$ is a fully energetically degenerate quantum state envariant under every unitary transformation. A representation of the canonical equilibrium then follows from simply counting degenerate energy states. Finally, our conceptually novel approach is free of mathematically ambiguous notions such as ensemble, randomness, etc., and, while it does not even rely on probability, it helps to understand its role in the quantum world.« less

Distributed Nash Equilibrium Seeking for Generalized Convex Games with Shared Constraints

NASA Astrophysics Data System (ADS)

Sun, Chao; Hu, Guoqiang

2018-05-01

In this paper, we deal with the problem of finding a Nash equilibrium for a generalized convex game. Each player is associated with a convex cost function and multiple shared constraints. Supposing that each player can exchange information with its neighbors via a connected undirected graph, the objective of this paper is to design a Nash equilibrium seeking law such that each agent minimizes its objective function in a distributed way. Consensus and singular perturbation theories are used to prove the stability of the system. A numerical example is given to show the effectiveness of the proposed algorithms.

Algorithm For Hypersonic Flow In Chemical Equilibrium

NASA Technical Reports Server (NTRS)

Palmer, Grant

1989-01-01

Implicit, finite-difference, shock-capturing algorithm calculates inviscid, hypersonic flows in chemical equilibrium. Implicit formulation chosen because overcomes limitation on mathematical stability encountered in explicit formulations. For dynamical portion of problem, Euler equations written in conservation-law form in Cartesian coordinate system for two-dimensional or axisymmetric flow. For chemical portion of problem, equilibrium state of gas at each point in computational grid determined by minimizing local Gibbs free energy, subject to local conservation of molecules, atoms, ions, and total enthalpy. Major advantage: resulting algorithm naturally stable and captures strong shocks without help of artificial-dissipation terms to damp out spurious numerical oscillations.

Modeling of equilibrium hollow objects stabilized by electrostatics.

PubMed

Mani, Ethayaraja; Groenewold, Jan; Kegel, Willem K

2011-05-18

The equilibrium size of two largely different kinds of hollow objects behave qualitatively differently with respect to certain experimental conditions. Yet, we show that they can be described within the same theoretical framework. The objects we consider are 'minivesicles' of ionic and nonionic surfactant mixtures, and shells of Keplerate-type polyoxometalates. The finite-size of the objects in both systems is manifested by electrostatic interactions. We emphasize the importance of constant charge and constant potential boundary conditions. Taking these conditions into account, indeed, leads to the experimentally observed qualitatively different behavior of the equilibrium size of the objects.

Computer Program for Calculation of Complex Chemical Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks, and Chapman-Jouguet Detonations. Interim Revision, March 1976

NASA Technical Reports Server (NTRS)

Gordon, S.; Mcbride, B. J.

1976-01-01

A detailed description of the equations and computer program for computations involving chemical equilibria in complex systems is given. A free-energy minimization technique is used. The program permits calculations such as (1) chemical equilibrium for assigned thermodynamic states (T,P), (H,P), (S,P), (T,V), (U,V), or (S,V), (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. The program considers condensed species as well as gaseous species.

Phase Diagram of Quaternary System NaBr-KBr-CaBr2-H2O at 323 K

NASA Astrophysics Data System (ADS)

Cui, Rui-Zhi; Wang, Wei; Yang, Lei; Sang, Shi-Hua

2018-03-01

The phase equilibria in the system NaBr-KBr-CaBr2-H2O at 323 K were studied using the isothermal dissolution equilibrium method. Using the experimental solubilities of salts data, phase diagram was constructed. The phase diagram have two invariant points, five univariant curves, and four crystallization fields. The equilibrium solid phases in the system are NaBr, NaBr · 2H2O, KBr, and CaBr2 · 4H2O. The solubilities of salts in the system at 323 K were calculated by Pitzer's equation. There is shown that the calculated solubilities agree well with experimental data.

Thermal response of a Fermi-Pasta-Ulam chain with Andersen thermostats

NASA Astrophysics Data System (ADS)

D'Ambrosio, Federico; Baiesi, Marco

2017-11-01

The linear response to temperature variations is well characterised for equilibrium systems but a similar theory is not available, for example, for inertial heat conducting systems, whose paradigm is the Fermi-Pasta-Ulam (FPU) model driven by two different boundary temperatures. For models of inertial systems out of equilibrium, including relaxing systems, we show that Andersen thermostats are a natural tool for studying the thermal response. We derive a fluctuation-response relation that allows to predict thermal expansion coefficients or the heat capacitance in nonequilibrium regimes. Simulations of the FPU chain of oscillators suggest that estimates of susceptibilities obtained with our relation are better than those obtained via a small perturbation.

Solubility limits in quaternary SnTe-based alloys [Metastability and solubility limits in quaternary SnTe-based alloys guided by combinatorial sputtering

DOE PAGES

Siol, Sebastian; Holder, Aaron; Ortiz, Brenden R.; ...

2017-05-09

Here, the controlled decomposition of metastable alloys is an attractive route to form nanostructured thermoelectric materials with reduced thermal conductivity. The ternary SnTe–MnTe and SnTe–SnSe heterostructural alloys have been demonstrated as promising materials for thermoelectric applications. In this work, the quaternary Sn 1–yMnyTe 1–xSe x phase space serves as a relevant model system to explore how a combination of computational and combinatorial-growth methods can be used to study equilibrium and non-equilibrium solubility limits. Results from first principle calculations indicate low equilibrium solubility for x,y < 0.05 that are in good agreement with results obtained from bulk equilibrium synthesis experiments andmore » predict significantly higher spinodal limits. An experimental screening using sputtered combinatorial thin film sample libraries showed a remarkable increase in non-equilibrium solubility for x,y > 0.2. These theoretical and experimental results were used to guide the bulk synthesis of metastable alloys. The ability to reproduce the non-equilibrium solubility levels in bulk materials indicates that such theoretical calculations and combinatorial growth can inform bulk synthetic routes. Further, the large difference between equilibrium and non-equilibrium solubility limits in Sn 1–yMn yTe 1–xSe x indicates these metastable alloys are attractive in terms of nano-precipitate formation for potential thermoelectric applications.« less

Highly efficient hydrogen storage system based on ammonium bicarbonate/formate redox equilibrium over palladium nanocatalysts.

PubMed

Su, Ji; Yang, Lisha; Lu, Mi; Lin, Hongfei

2015-03-01

A highly efficient, reversible hydrogen storage-evolution process has been developed based on the ammonium bicarbonate/formate redox equilibrium over the same carbon-supported palladium nanocatalyst. This heterogeneously catalyzed hydrogen storage system is comparable to the counterpart homogeneous systems and has shown fast reaction kinetics of both the hydrogenation of ammonium bicarbonate and the dehydrogenation of ammonium formate under mild operating conditions. By adjusting temperature and pressure, the extent of hydrogen storage and evolution can be well controlled in the same catalytic system. Moreover, the hydrogen storage system based on aqueous-phase ammonium formate is advantageous owing to its high volumetric energy density. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Observations and modelling of shoreline and multiple sandbar behaviour on a high-energy meso-tidal beach

NASA Astrophysics Data System (ADS)

Splinter, Kristen D.; Gonzalez, Maria V. G.; Oltman-Shay, Joan; Rutten, Jantien; Holman, Robert

2018-05-01

This contribution describes 10 years of observed sandbar and shoreline cross-shore position variability at a meso-tidal, high energy, multiple sandbar beach. To examine relationships between the temporal variability in shoreline/sandbar position with offshore wave forcing, a simple equilibrium model is applied to these data. The analysis presented in this paper shows that the equilibrium model is skilled at predicting the alongshore-averaged, time-varying position of the shoreline (R = 0.82) and the outer sandbar position (R = 0.75), suggesting that these end members of the nearshore sediment system are most strongly influenced by offshore wave forcing in a predictable, equilibrium-forced manner. The middle and inner bars are hypothesized to act as sediment transport pathways between the shoreline and the outer bar. Prediction of these more transient features by an equilibrium model was less skilful. Model coefficients reveal that these two end members (outer bar and shoreline) in the sediment system act in opposite directions to changes in the annual offshore wave forcing. During high wave events, sediment is removed from the shoreline and deposited in the nearshore sediment system with simultaneous landward retreat of the shoreline and offshore migration of the outer sandbar. While both end member features have cycles at annual and inter-annual scales, their respective equilibrium response factor differs by almost a factor of 10, with the shoreline responding around an inter-annual mean (ϕ = 1000 days) and the outer bar responding around a seasonal mean (ϕ = 170 days). The model accurately predicts shoreline response to both mild (e.g. 2004/05, 2008/09) and extreme (e.g. 2005/06, 2009/10) winter storms, as well as their summer recovery. The more mobile and dynamic outer sandbar is well-modelled during typical winters. Summer onshore sandbar migration of the outer bar in 2005 and 2006 is under-predicted as the system transitioned between a triple (winter) and double (summer) sandbar system. The changing of the number of bars present in the system is something that this simple model cannot predict. Analysis of the data suggests that this multi-bar system adjusts its cross-shore seasonal movement when there is a significant change in the sediment supply to the system (e.g., nourishment projects, severe storms).

Dynamical configurations of celestial systems comprised of multiple irregular bodies

NASA Astrophysics Data System (ADS)

Jiang, Yu; Zhang, Yun; Baoyin, Hexi; Li, Junfeng

2016-09-01

This manuscript considers the main features of the nonlinear dynamics of multiple irregular celestial body systems. The gravitational potential, static electric potential, and magnetic potential are considered. Based on the three established potentials, we show that three conservative values exist for this system, including a Jacobi integral. The equilibrium conditions for the system are derived and their stability analyzed. The equilibrium conditions of a celestial system comprised of n irregular bodies are reduced to 12n - 9 equations. The dynamical results are applied to simulate the motion of multiple-asteroid systems. The simulation is useful for the study of the stability of multiple irregular celestial body systems and for the design of spacecraft orbits to triple-asteroid systems discovered in the solar system. The dynamical configurations of the five triple-asteroid systems 45 Eugenia, 87 Sylvia, 93 Minerva, 216 Kleopatra, and 136617 1994CC, and the six-body system 134340 Pluto are calculated and analyzed.

On Social Optima of Non-Cooperative Mean Field Games

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Sen; Zhang, Wei; Zhao, Lin

This paper studies the social optima in noncooperative mean-field games for a large population of agents with heterogeneous stochastic dynamic systems. Each agent seeks to maximize an individual utility functional, and utility functionals of different agents are coupled through a mean field term that depends on the mean of the population states/controls. The paper has the following contributions. First, we derive a set of control strategies for the agents that possess *-Nash equilibrium property, and converge to the mean-field Nash equilibrium as the population size goes to infinity. Second, we study the social optimal in the mean field game. Wemore » derive the conditions, termed the socially optimal conditions, under which the *-Nash equilibrium of the mean field game maximizes the social welfare. Third, a primal-dual algorithm is proposed to compute the *-Nash equilibrium of the mean field game. Since the *-Nash equilibrium of the mean field game is socially optimal, we can compute the equilibrium by solving the social welfare maximization problem, which can be addressed by a decentralized primal-dual algorithm. Numerical simulations are presented to demonstrate the effectiveness of the proposed approach.« less

Aerospace Applications of Non-Equilibrium Plasma

NASA Technical Reports Server (NTRS)

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.).

Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route.

PubMed

Penocchio, Emanuele; Piccardo, Matteo; Barone, Vincenzo

2015-10-13

The B2PLYP double hybrid functional, coupled with the correlation-consistent triple-ζ cc-pVTZ (VTZ) basis set, has been validated in the framework of the semiexperimental (SE) approach for deriving accurate equilibrium structures of molecules containing up to 15 atoms. A systematic comparison between new B2PLYP/VTZ results and several equilibrium SE structures previously determined at other levels, in particular B3LYP/SNSD and CCSD(T) with various basis sets, has put in evidence the accuracy and the remarkable stability of such model chemistry for both equilibrium structures and vibrational corrections. New SE equilibrium structures for phenylacetylene, pyruvic acid, peroxyformic acid, and phenyl radical are discussed and compared with literature data. Particular attention has been devoted to the discussion of systems for which lack of sufficient experimental data prevents a complete SE determination. In order to obtain an accurate equilibrium SE structure for these situations, the so-called templating molecule approach is discussed and generalized with respect to our previous work. Important applications are those involving biological building blocks, like uracil and thiouracil. In addition, for more general situations the linear regression approach has been proposed and validated.

Nanostructure control: Nucleation and diffusion studies for predictable ultra thin film morphologies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hershberger, Matthew

This thesis covers PhD research on two systems with unique and interesting physics. The first system is lead (Pb) deposited on the silicon (111) surface with the 7x7 reconstruction. Pb and Si are mutually bulk insoluble resulting in this system being an ideal case for studying metal and semiconductor interactions. Initial Pb deposition causes an amorphous wetting layer to form across to surface. Continued deposition results in Pb(111) island growth. Classic literature has classified this system as the Stranski-Krastanov growth mode although the system is not near equilibrium conditions. Our research shows a growth mode distinctly different than classical expectationsmore » and begins a discussion of reclassifying diffusion and nucleation for systems far away from the well-studied equilibrium cases.« less

Phase equilibrium modeling for high temperature metallization on GaAs solar cells

NASA Technical Reports Server (NTRS)

Chung, M. A.; Davison, J. E.; Smith, S. R.

1991-01-01

Recent trends in performance specifications and functional requirements have brought about the need for high temperature metallization technology to be developed for survivable DOD space systems and to enhance solar cell reliability. The temperature constitution phase diagrams of selected binary and ternary systems were reviewed to determine the temperature and type of phase transformation present in the alloy systems. Of paramount interest are the liquid-solid and solid-solid transformations. Data are being utilized to aid in the selection of electrical contact materials to gallium arsenide solar cells. Published data on the phase diagrams for binary systems is readily available. However, information for ternary systems is limited. A computer model is being developed which will enable the phase equilibrium predictions for ternary systems where experimental data is lacking.

Multistability and hidden attractors in a relay system with hysteresis

NASA Astrophysics Data System (ADS)

Zhusubaliyev, Zhanybai T.; Mosekilde, Erik; Rubanov, Vasily G.; Nabokov, Roman A.

2015-06-01

For nonlinear dynamic systems with switching control, the concept of a "hidden attractor" naturally applies to a stable dynamic state that either (1) coexists with the stable switching cycle or (2), if the switching cycle is unstable, has a basin of attraction that does not intersect with the neighborhood of that cycle. We show how the equilibrium point of a relay system disappears in a boundary-equilibrium bifurcation as the system enters the region of autonomous switching dynamics and demonstrate experimentally how a relay system can exhibit large amplitude chaotic oscillations at high values of the supply voltage. By investigating a four-dimensional model of the experimental relay system we finally show how a variety of hidden periodic, quasiperiodic and chaotic attractors arise, transform and disappear through different bifurcations.

Entropy of isolated quantum systems after a quench.

PubMed

Santos, Lea F; Polkovnikov, Anatoli; Rigol, Marcos

2011-07-22

A diagonal entropy, which depends only on the diagonal elements of the system's density matrix in the energy representation, has been recently introduced as the proper definition of thermodynamic entropy in out-of-equilibrium quantum systems. We study this quantity after an interaction quench in lattice hard-core bosons and spinless fermions, and after a local chemical potential quench in a system of hard-core bosons in a superlattice potential. The former systems have a chaotic regime, where the diagonal entropy becomes equivalent to the equilibrium microcanonical entropy, coinciding with the onset of thermalization. The latter system is integrable. We show that its diagonal entropy is additive and different from the entropy of a generalized Gibbs ensemble, which has been introduced to account for the effects of conserved quantities at integrability.

Modeling non-equilibrium mass transport in biologically reactive porous media

NASA Astrophysics Data System (ADS)

Davit, Yohan; Debenest, Gérald; Wood, Brian D.; Quintard, Michel

2010-09-01

We develop a one-equation non-equilibrium model to describe the Darcy-scale transport of a solute undergoing biodegradation in porous media. Most of the mathematical models that describe the macroscale transport in such systems have been developed intuitively on the basis of simple conceptual schemes. There are two problems with such a heuristic analysis. First, it is unclear how much information these models are able to capture; that is, it is not clear what the model's domain of validity is. Second, there is no obvious connection between the macroscale effective parameters and the microscopic processes and parameters. As an alternative, a number of upscaling techniques have been developed to derive the appropriate macroscale equations that are used to describe mass transport and reactions in multiphase media. These approaches have been adapted to the problem of biodegradation in porous media with biofilms, but most of the work has focused on systems that are restricted to small concentration gradients at the microscale. This assumption, referred to as the local mass equilibrium approximation, generally has constraints that are overly restrictive. In this article, we devise a model that does not require the assumption of local mass equilibrium to be valid. In this approach, one instead requires only that, at sufficiently long times, anomalous behaviors of the third and higher spatial moments can be neglected; this, in turn, implies that the macroscopic model is well represented by a convection-dispersion-reaction type equation. This strategy is very much in the spirit of the developments for Taylor dispersion presented by Aris (1956). On the basis of our numerical results, we carefully describe the domain of validity of the model and show that the time-asymptotic constraint may be adhered to even for systems that are not at local mass equilibrium.

Dynamical coupling between magnetic equilibrium and transport in tokamak scenario modelling, with application to current ramps

NASA Astrophysics Data System (ADS)

Fable, E.; Angioni, C.; Ivanov, A. A.; Lackner, K.; Maj, O.; Medvedev, S. Yu; Pautasso, G.; Pereverzev, G. V.; Treutterer, W.; the ASDEX Upgrade Team

2013-07-01

The modelling of tokamak scenarios requires the simultaneous solution of both the time evolution of the plasma kinetic profiles and of the magnetic equilibrium. Their dynamical coupling involves additional complications, which are not present when the two physical problems are solved separately. Difficulties arise in maintaining consistency in the time evolution among quantities which appear in both the transport and the Grad-Shafranov equations, specifically the poloidal and toroidal magnetic fluxes as a function of each other and of the geometry. The required consistency can be obtained by means of iteration cycles, which are performed outside the equilibrium code and which can have different convergence properties depending on the chosen numerical scheme. When these external iterations are performed, the stability of the coupled system becomes a concern. In contrast, if these iterations are not performed, the coupled system is numerically stable, but can become physically inconsistent. By employing a novel scheme (Fable E et al 2012 Nucl. Fusion submitted), which ensures stability and physical consistency among the same quantities that appear in both the transport and magnetic equilibrium equations, a newly developed version of the ASTRA transport code (Pereverzev G V et al 1991 IPP Report 5/42), which is coupled to the SPIDER equilibrium code (Ivanov A A et al 2005 32nd EPS Conf. on Plasma Physics (Tarragona, 27 June-1 July) vol 29C (ECA) P-5.063), in both prescribed- and free-boundary modes is presented here for the first time. The ASTRA-SPIDER coupled system is then applied to the specific study of the modelling of controlled current ramp-up in ASDEX Upgrade discharges.

Evaluation of mineral-aqueous chemical equilibria of felsic reservoirs with low-medium temperature: A comparative study in Yangbajing geothermal field and Guangdong geothermal fields

NASA Astrophysics Data System (ADS)

Li, Jiexiang; Sagoe, Gideon; Yang, Guang; Lu, Guoping

2018-02-01

Classical geothermometers are useful tools for estimating reservoir temperatures of geothermal systems. However, their application to low-medium temperature reservoirs is limited because large variations of temperatures calculated by different classical geothermometers are usually observed. In order to help choose the most appropriate classical geothermometer for calculating the temperatures of low-medium temperature reservoirs, this study evaluated the mineral-aqueous equilibria of typical low-medium temperature felsic reservoirs in the Yangbajing geothermal field and Guangdong geothermal fields. The findings of this study support that reservoirs in the Guangdong geothermal fields have no direct magma influence. Also, natural reservoirs may represent the intermediate steady state before reaching full equilibrium, which rarely occurs. For the low-medium temperature geothermal systems without the influence of magma, even with seawater intrusion, the process of minerals reaching mineral-aqueous equilibrium is sequential: chlorite and chalcedony are the first, then followed by K-feldspar, kaolinite and K-mica. Chlorite may reach equilibrium at varying activity values, and the equilibrium between K-feldspar and kaolinite or K-feldspar and K-mica can fix the contents of K and Al in the solutions. Although the SiO2 and Al attain equilibrium state, albite and laumontite remain unsaturated and thus may affect low-medium temperature calculations. In this study, the chalcedony geothermometer was found to be the most suitable geothermometer for low-medium temperature reservoirs. The results of K-Mg geothermometer may be useful to complement that of the chalcedony geothermometer in low-medium temperature reservoir systems. Na-K geothermometer will give unreliable results at low-medium temperatures; and Na-K-Ca will also be unsuitable to calculate reservoir temperatures lower than 180 °C, probably caused by the chemical imbalance of laumontite.