Systems with conserved currents driven by reservoirs at the boundaries offer an opportunity for a general analytic study that is unparalleled in more general out of equilibrium systems. The evolution of coarse-grained variables is governed by stochastic {\em hydrodynamic} equations in the limit of small noise.} As such it is amenable to a treatment formally equal to the semiclassical limit of quantum mechanics, which reduces the problem of finding the full distribution functions to the solution of a set of Hamiltonian equations. It is in general not possible to solve such equations explicitly, but for an interesting set of problems (driven Symmetric Exclusion Process and Kipnis-Marchioro-Presutti model) it can be done by a sequence of remarkable changes of variables. We show that at the bottom of this `miracle' is the surprising fact that these models can be taken through a non-local transformation into isolated systems satisfying detailed balance, with probability distribution given by the Gibbs-Boltzmann measure. This procedure can in fact also be used to obtain an elegant solution of the much simpler problem of non-interacting particles diffusing in a one-dimensional potential, again using a transformation that maps the driven problem into an undriven one.
We survey the portfolio of computational strategies available for tackling the generic problems of phase behavior - free-energy-estimation and coexistence-curve mapping.
Transport phenomena in spatially periodic systems far from thermal equilibrium are considered. The main emphasize is put on directed transport in so-called Brownian motors (ratchets), i.e. a dissipative dynamics in the presence of thermal noise and some prototypical perturbation that drives the system out of equilibrium without introducing a priori an obvious bias into one or the other direction of motion. Symmetry conditions for the appearance (or not) of directed current, its inversion upon variation of certain parameters, and quantitative theoretical predictions for specific models are revi…
Employing the lattice gas model, combined with the linear elasticity theory, a correlation between the equilibrium and transport properties of intercalated species is investigated. It is shown that the major features of the intercalation isotherms and the concentration dependence of the chemical diffusion coefficient can be well understood in terms of the change of the host volume in the course of intercalation. Theoretical predictions are compared to the experimental observations on PdH_x, Li_xWO_3 and Li-graphite systems.
Near equilibrium, Green-Kubo relations provide microscopic expressions for macroscopic transport coefficients in terms of equilibrium correlation functions. At their core, they are based on the intimate relationship between response and fluctuations as embodied by the equilibrium fluctuation-dissipation theorem, a connection generically broken far from equilibrium. In this work, we identify a class of perturbations whose response around far-from-equilibrium steady states is linked to steady-state correlation functions via an equilibrium-like fluctuation-response equality. We then utilize this …
In this paper, we formally demonstrate that the non-equilibrium density matrix developed by Hershfield for the steady state has the form of a McLennan-Zubarev non-equilibrium ensemble. The correction term in this pseudo equilibrium Gibbs-like ensemble is directly related to the entropy production in the quantum open system. The fact the both methods state that a non-equilibrium steady state can be mapped onto a pseudo-equilibrium, permits us to develop non-equilibrium quantities from formal expressions equivalent to the equilibrium case. We provide an example: the derivation of a non-equilibri…
Despite their fundamentally non-equilibrium nature, the individual and collective behavior of active systems with polar propulsion and isotropic interactions (polar-isotropic active systems) are remarkably well captured by equilibrium mapping techniques. Here we examine two signatures of equilibrium systems -- the existence of a local free energy function and the independence of the coarse- grained behavior on the details of the microscopic dynamics -- in polar-isotropic active particles confined by hard walls of arbitrary geometry at the one-particle level. We find that boundaries that posses…
This article presents a modeling framework for a class of multiphase chemical systems based on non-equilibrium thermodynamics. Compartmental modeling is used to establish the dynamic properties of liquid-vapor systems operating far from thermodynamic equilibrium. In addition to the bulk-phase molar/energetic dynamics, interface transport processes yield to algebraic constraints in the model description. The irreversible system is thus written as a system of Differential-Algebraic Equations (DAEs). The non-equilibrium liquid-vapor DAE system is proven to be of index one. A local stability analy…
Irreversibility is a critical property of non-equilibrium transport processes. An opinion has long been insisted that the entropy production rate is a Lyapunov function for all kinds of processes, that is, the principle of minimum entropy production. However, such principle is based on some strong assumptions that are rarely valid in practice. Here, the common features of parabolic-like transport processes are discussed. A theorem is then put forward that the dot products of fluxes and corresponding forces serve as Lyapunov function for parabolic-like transport processes. Such fluxes and force…
We investigate numerically the magnetisation dynamics of an array of nano-disks interacting through the magneto-dipolar coupling. In the presence of a temperature gradient, the chain reaches a non-equilibrium steady state where energy and magnetisation currents propagate. This effect can be described as the flow of energy and particle currents in an off-equilibrium discrete nonlinear Schrödinger (DNLS) equation. This model makes transparent the transport properties of the system and allows for a precise definition of temperature and chemical potential for a precessing spin. The present study p…
The BGK model kinetic equation is applied to spatially inhomogeneous states near steady uniform shear flow. The shear rate of the reference steady state can be large so the states considered include those very far from equilibrium. The single particle distribution function is calculated exactly to first order in the deviations of the hydrodynamic field gradients from their values in the reference state. The corresponding non-linear hydrodynamic equaitons are obtained and the set of transport coefficients are identified as explicit functions of the shear rate. The spectrum of the linear hydrody…
It is well known that path probabilities of Brownian motion correspond to the equilibrium configurational probabilities of flexible Gaussian polymers, while those of active Brownian motion correspond to in-extensible semiflexible polymers. Here we investigate the properties of the equilibrium polymer that corresponds to the trajectories of particles acted on simultaneously by both Brownian as well as active noise. Through this mapping we can see interesting crossovers in mechanical properties of the polymer with changing contour length. The polymer end-to-end distribution exhibits Gaussian beh…
This is the second of a series of papers on the special relativistic classical statistical mechanics. Employing the general theory developed in the first paper we rigorously derive the relativistic Vlasov, Landau and Boltzmann equation. The latter two advocate the J{ü}ttner distribution as the equilibrium distribution. We thus, at the full microscopic level, provide a support for the recent numerical finding [D. Cubero {\it et. al.}, Phys. Rev. Lett. \textbf{99}, 170601 (2007)] of the special relativistic generalization of the Maxwell-Boltzmann distribution. Furthermore, the present theory all…
The totally asymmetric simple exclusion process (TASEP) is a well studied example of far-from-equilibrium dynamics. Here, we consider a TASEP with open boundaries but impose a global constraint on the total number of particles. In other words, the boundary reservoirs and the system must share a finite supply of particles. Using simulations and analytic arguments, we obtain the average particle density and current of the system, as a function of the boundary rates and the total number of particles. Our findings are relevant to biological transport problems if the availability of molecular motor…
We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature differences and thus be out of equilibrium. We develop a self-consistent Green's function formalism to describe high-temperature and non-equilibrium transport, and derive a formula for the heat current for up to quartic anharmonicity (4th-order in the potential energy). We show the importance of including quartic terms in the anharmonic potential in order to properly describe thermal expansion an…
We have previously shown an analysis of our dimer model in the over-damped regime to show directed transport in equilibrium. Here we analyze the full model with inertial terms present to establish the same result. First we derive the Fokker-Planck equation for the system following a Galilean transformation to show that a uniformly translating equilibrium distribution is possible. Then, we find out the velocity selection for the centre of mass motion using that distribution on our model. We suggest generalization of our calculations for soft collision potentials and indicate to interesting situ…
Many biological channels perform highly selective transport without direct input of metabolic energy and without transitions from a 'closed' to an 'open' state during transport. Mechanisms of selectivity of such channels serve as an inspiration for creation of artificial nano-molecular sorting devices and bio-sensors. To elucidate the transport mechanisms, it is important to understand the transport on the single molecule level in the experimentally relevant regime when multiple particles are crowded in the channel. In this paper we analyze the effects of inter-particle crowding on the non-equ…
We consider two quantum Ising chains initially prepared at thermal equilibrium but with different temperatures and coupled at a given time through one of their end points. In the long-time limit the system reaches a non-equilibrium steady state. We discuss properties of this non-equilibrium steady state, and characterize the convergence to the steady regime. We compute the mean energy flux through the chain and the large deviation function for the quantum and thermal fluctuations of this energy transfer.
We study a simple transport model driven out of equilibrium by reservoirs at the boundaries, corresponding to the hydrodynamic limit of the symmetric simple exclusion process. We show that a nonlocal transformation of densities and currents maps the large deviations of the model into those of an open, isolated chain satisfying detailed balance, where rare fluctuations are the time reversals of relaxations. We argue that the existence of such a mapping is the immediate reason why it is possible for this model to obtain an explicit solution for the large-deviation function of densities through e…
Generative models are a promising tool to address the sampling problem in multi-body and condensed-matter systems in the framework of statistical mechanics. In this work, we show that normalizing flows can be used to learn a transformation to map different liquid systems into each other allowing at the same time to obtain an unbiased equilibrium distribution through a reweighting process. Two proof-of-principles calculations are presented for the transformation between Lennard-Jones systems of particles with different depths of the potential well and for the transformation between a Lennard-Jo…
In order to express specific genes at the right time, the transcription of genes is regulated by the presence and absence of transcription factor molecules. With transcription factor concentrations undergoing constant changes, gene transcription takes place out of equilibrium. In this paper we discuss a simple mapping between dynamic models of gene expression and stochastic systems driven out of equilibrium. Using this mapping, results of nonequilibrium statistical mechanics such as the Jarzynski equality and the fluctuation theorem are demonstrated for gene expression dynamics. Applications o…
Transport through nano-channels plays an important role in many biological processes and industrial applications. Gaining insights into the functioning of biological transport processes and the design of man-made nano-devices requires an understanding of the basic physics of such transport. A simple exclusion process has proven to be very useful in ex- plaining the properties of several artificial and biological nano-channels. It is particularly useful for modeling the influence of inter-particle interactions on transport characteristics. In this paper, we explore several models of the exclusi…
We derive a closed equation of motion for the one particle density matrix of a quantum system coupled to multiple baths using the Redfield master equation combined with a mean-field approximation. The steady-state solution may be found analytically with perturbation theory. Application of the method to a one-dimensional non-interacting quantum wire yields an expression for the current that reproduces the celebrated Landauer's formula. Nonlinear rectification is found for the case of a mesoscopic three-dimensional semiconductor p-n junction. The results are in good agreement with numerical simu…
A large family of diffusive models of transport that has been considered in the past years admits a transformation into the same model in contact with an equilibrium bath. This mapping holds at the full dynamical level, and is independent of dimension or topology. It provides a good opportunity to discuss questions of time reversal in out of equilibrium contexts. In particular, thanks to the mapping one may define the free-energy in the non-equilibrium states very naturally as the (usual) free energy of the mapped system.
The problem of stationary heat transport in the Fermi-Pasta-Ulam chain is numerically studied showing that the conductivity diverges in the thermodynamic limit. Simulations were performed with time-reversible thermostats, both for small and large temperature gradients. In the latter case, fluctuations of the heat current are shown to be in agreement with the recent conjectures of Gallavotti and Cohen.
We investigate a symmetry broken dimer constrained to move in a particular direction when in contact with a heat-bath at a constant temperature. The dimer is not driven by any external force. The system gains kinetic energy from the heat-bath. The symmetry broken system can use this energy in directed transport. At the hard core collision limit between the particles of the dimer, we show by exact analytic calculations and complementary numerical results that the dimer undergoes steady directed transport. Our observation, being consistent with the {\it second law of thermodynamics}, {\it detail…
The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible thermodynamics, including balance laws, Maxwell's equations, internal entropy production, and linear laws relating the thermodynamic forces and fluxes, are derived. Green-Kubo relations for the transport coefficients connecting electrochemical potential gradients and diffusive fluxes are obtained in terms of the flux-flux time correlations. The relationship betwee…
We propose exact results for the full counting statistics, or the scaled cumulant generating function, pertaining to the transfer of arbitrary conserved quantities across an interface in homogeneous integrable models out of equilibrium. We do this by combining insights from generalised hydrodynamics with a theory of large deviations in ballistic transport. The results are applicable to a wide variety of physical systems, including the Lieb-Liniger gas and the Heisenberg chain. We confirm the predictions in non-equilibrium steady states obtained by the partitioning protocol, by comparing with M…
We investigate the quantum transport of anyons in one space dimension. After establishing some universal features of non-equilibrium systems in contact with two heat reservoirs in a generalised Gibbs state, we focus on the abelian anyon solution of the Tomonaga-Luttinger model possessing axial-vector duality. In this context a non-equilibrium representation of the physical observables is constructed, which is the basic tool for a systematic study of the anyon particle and heat transport. We determine the associated Lorentz number and describe explicitly the deviation from the standard Wiedeman…
We investigate far from equilibrium energy transport in strongly coupled quantum critical systems. Combining results from gauge-gravity duality, relativistic hydrodynamics, and quantum field theory, we argue that long-time energy transport occurs via a universal steady-state for any spatial dimensionality. This is described by a boosted thermal state. We determine the transport properties of this emergent steady state, including the average energy flow and its long-time fluctuations.
