Ensemble Equivalence Research Articles

Force correlations in molecular and stochastic dynamics

A molecular gas system in three dimensions is numerically studied by the energy conserving molecular dynamics (MD). The autocorrelation functions for the velocity and the force are computed and the friction coefficient is estimated. From the comparison with the stochastic dynamics (SD) of a Brownian particle, it is shown that the force correlation function in MD is different from the delta-function force correlation in SD in short time scale. However, as the measurement time scale is increased further, the ensemble equivalence between the microcanonical MD and the canonical SD is restored. We also discuss the practical implication of the result.

Ensemble equivalence for counterion condensation on a two-dimensional charged disk

We study the counterion condensation on a two-dimensional charged disk in the limit of infinite dilution, and compare the energy-temperature relation obtained from the canonical free energy and microcanonical entropy. The microcanonical entropy is piecewise linear in energy, and is shown to be concave for all energies. As a result, even though the interactions are long-ranged, the energy-temperature relation and hence the counterion condensation transition points are identical in both the ensembles.

Ensemble equivalence in spin systems with short-range interactions

We study the problem of ensemble equivalence in spin systems with short-rangeinteractions under the existence of a first-order phase transition. The spherical model withnonlinear nearest-neighbour interactions is solved exactly for both canonical andmicrocanonical ensembles. The result reveals apparent ensemble inequivalence at thefirst-order transition point in the sense that the microcanonical entropy is non-concave as afunction of the energy and consequently the specific heat is negative. In orderto resolve the paradox, we show that an unconventional saddle point should bechosen in the microcanonical calculation that represents a phase separation. TheXY model with nonlinear interactions is also studied by microcanonical Monte Carlosimulations in two dimensions to see how this model behaves in comparison with thespherical model.

Instability transitions and ensemble equivalence in diffusive flow

Abstract We investigate the critical behavior of one-dimensional (1D) stochastic flow with competing nonlocal and local hopping events, in context of the totally asymmetric simple exclusion process (TASEP) with a defect site in a 1D closed chain. The defect site can effectively generate various boundary conditions, controlling the total number of particles in the system. Both open and periodic-like setups exhibit dynamic instability transitions from a populated finite density phase to an empty road (ER) phase as the nonlocal hopping rate increases. In the stationary populated phase, strong clustering promoted by nonlocal skids drives such transitions and determines their scaling properties. By static and dynamic simulations, we locate such transition points, and discuss their nature and scaling properties. In the open TASEP variant, we numerically establish that the instability transition into the ER phase is second order in the regime where the entry point reservoir controls the current, while it is first order in the regime where the bulk controls the current. Since it is well known that such transitions are absent in the periodic TASEP variant, we compare our results in the open setup with those in the periodic-like setup, and discuss the issue of the ensemble equivalence. Finally, the same discussion is extended to the symmetric cases.

Ensemble inequivalence in single-molecule experiments

In bulk systems the calculation of the main thermodynamic quantities leads to the same expectation values in the thermodynamic limit, regardless of the choice of the statistical ensemble. Single linear molecules can be still regarded as statistical systems, where the thermodynamic limit is represented by infinitely long chains. The question of equivalence between different ensembles is not at all obvious and has been addressed in the literature, with sometimes contradicting conclusions. We address this problem by studying the scaling properties of the ensemble difference for two different chain models as a function of the degree of polymerization. By characterizing the scaling behavior of the difference between the isotensional (Gibbs) and isometric (Helmholtz) ensembles in the transition from the low-stretching to the high-stretching regime, we show that ensemble equivalence cannot be reached for macroscopic chains in the low force regime, and we characterize the transition from the inequivalence to the equivalence regime.

Statistical Ensemble Inequivalence and Bicritical Points for Two-Dimensional Flows and Geophysical Flows

A theoretical description for the equilibrium states of a large class of models of two-dimensional and geophysical flows is presented. A statistical ensemble equivalence is found to exist generically in these models, related to the occurrence of peculiar phase transitions in the flow topology. The first example of a bicritical point (a bifurcation from a first toward two second order phase transitions) in the context of systems with long-range interactions is reported. Academic ocean models, the Fofonoff flows, are studied in the perspective of these results.

Energy fluctuations and the ensemble equivalence in Tsallis statistics

We investigate the general property of the energy fluctuation in the canonical ensemble and the ensemble equivalence in Tsallis statistics. By taking the generalized ideal gas and the generalized harmonic oscillators as examples, we show that, when the particle number N is large enough, the relative fluctuation of the energy is proportional to 1 / N in the new statistics, instead of 1 / N in Boltzmann–Gibbs statistics. Thus the equivalence between microcanonical and canonical ensemble still holds in Tsallis statistics.

Topology and Phase Transitions: The Case of the Short Range Spherical Model

We characterize the topology of the phase space of the Berlin-Kac spherical model in the context of the so called Topological Hypothesis, for spins lying in hypercubic lattices of dimension d. For zero external field we are able to characterize the topology exactly, up to homology. We find that, even though there is a continuum of changes in the topology of the corresponding manifolds, for d ≥ 3 there are abrupt discontinuities in some topological functions that could be good candidates to associate with the phase transitions that occur at the thermodynamic level. We show however that these changes do not coincide with the phase transitions and conversely, that no topological discontinuity can be associated to the points where the phase transitions take place. At variance with what happens in the Mean Field version of this same model, we show that these abrupt topological changes are accessible thermodynamically. We conclude that, even in short range systems, the topological mechanism does not seem to be responsible for the triggering of a phase transition. We also analyze the case of spins connected to a macroscopic number of (but not all) neighbors, and find that, similar to the results found for the fully connected version, in this case the topological hypothesis seems to hold: the phase transition coincides with an accumulation point of the topological changes present in configuration space. The question of the ensemble equivalence in the short range spherical model is also considered.

Hamiltonian Dynamics Reveals the Existence of Quasistationary States for Long-Range Systems in Contact with a Reservoir

We introduce a Hamiltonian dynamics for the description of long-range interacting systems in contact with a thermal bath (i.e., in the canonical ensemble). The dynamics confirms statistical mechanics equilibrium predictions for the Hamiltonian mean field model and the equilibrium ensemble equivalence. We find that long-lasting quasistationary states persist in the presence of the interaction with the environment. Our results indicate that quasistationary states are indeed reproducible in real physical experiments.

Generalized canonical ensembles and ensemble equivalence

This paper is a companion piece to our previous work [J. Stat. Phys. 119, 1283 (2005)], which introduced a generalized canonical ensemble obtained by multiplying the usual Boltzmann weight factor of the canonical ensemble with an exponential factor involving a continuous function of the Hamiltonian . We provide here a simplified introduction to our previous work, focusing now on a number of physical rather than mathematical aspects of the generalized canonical ensemble. The main result discussed is that, for suitable choices of , the generalized canonical ensemble reproduces, in the thermodynamic limit, all the microcanonical equilibrium properties of the many-body system represented by even if this system has a nonconcave microcanonical entropy function. This is something that in general the standard canonical ensemble cannot achieve. Thus a virtue of the generalized canonical ensemble is that it can often be made equivalent to the microcanonical ensemble in cases in which the canonical ensemble cannot. The case of quadratic functions is discussed in detail; it leads to the so-called Gaussian ensemble.

Ensemble equivalence for non-Boltzmannian distributions

We discuss the possibility of using generalized canonical distributions, i.e., using other factors than exp ( - β E ) , in order to compute the equilibrium properties of physical systems. It will be shown that some other choices can, in certain cases, lead to a simpler calculation of those properties. The corresponding equivalence between the canonical and the generalized canonical distributions is derived using well-known principles of statistical mechanics and we exemplify the method by deriving in a simple way the equilibrium properties of the long-range Ising model.

Critical properties of the spherical model in the microcanonical formalism

Due to the equivalence of the statistical ensembles, thermostatic properties of physicalsystems with short-range interactions can be calculated in different ensemblesleading to the same physics. In particular, the ensemble equivalence holds forsystems that undergo a continuous phase transition in the infinite volume limit withthe result that the properties of the transition can also be investigated in themicrocanonical approach. Considering as an example the spherical model, the ensembleequivalence is explicitly demonstrated by calculating the critical properties in themicrocanonical ensemble and comparing them to the well known canonical results.

The Generalized Canonical Ensemble and Its Universal Equivalence with the Microcanonical Ensemble

Shortened abstract: Microcanonical equilibrium macrostates are characterized as the solutions of a constrained minimization problem, while canonical equilibrium macrostates are characterized as the solutions of a related, unconstrained minimization problem. In Ellis, Haven, and Turkington (J. Stat. Phys. 101, 999, 2000) the problem of ensemble equivalence was completely solved at two separate, but related levels: the level of equilibrium macrostates, which focuses on relationships between the corresponding sets of equilibrium macrostates, and the thermodynamic level, which focuses on when the microcanonical entropy $s$ can be expressed as the Legendre-Fenchel transform of the canonical free energy. The present paper extends the results of Ellis et al. significantly by addressing the following motivational question. Given that the microcanonical ensemble can be nonequivalent with the canonical ensemble, is it possible to replace the canonical ensemble with a generalized canonical ensemble that is equivalent with the microcanonical ensemble? The generalized canonical ensemble that we consider is obtained from the standard canonical ensemble by adding an exponential factor involving a continuous function $g$ of the Hamiltonian. As in the paper by Ellis et al., we analyze the equivalence of the two ensembles at both the level of equilibrium macrostates and the thermodynamic level. A neat but not quite precise statement of the main result in the present paper is that the microcanonical and generalized canonical ensembles are equivalent at the level of equilibrium macrostates if and only if they are equivalent at the thermodynamic level, which is the case if and only if the generalized microcanonical entropy $s-g$ is concave.

Complete analysis of phase transitions and ensemble equivalence for the Curie–Weiss–Potts model

Using the theory of large deviations, we analyze the phase transition structure of the Curie–Weiss–Potts spin model, which is a mean-field approximation to the nearest-neighbor Potts model. It is equivalent to the Potts model on the complete graph on n vertices. The analysis is carried out both for the canonical ensemble and the microcanonical ensemble. Besides giving explicit formulas for the microcanonical entropy and for the equilibrium macrostates with respect to the two ensembles, we analyze ensemble equivalence and nonequivalence at the level of equilibrium macrostates, relating these to concavity and support properties of the microcanonical entropy. The Curie–Weiss–Potts model is the first statistical mechanical model for which such a detailed and rigorous analysis has been carried out.

Condensation in ideal Fermi gases

I investigate the possibility of condensation in ideal Fermi systems of general single particle density of states. For this I calculate the probability $w_{N_0}$ of having exactly $N_0$ particles in the condensate and analyze its maxima. The existence of such maxima at macroscopic values of $N_0$ indicates a condensate. An interesting situation occurs for example in 1D systems, where $w_{N_0}$ may have two maxima. One is at $N_0=0$ and another one may exist at finite $N_0$ (for temperatures bellow a certain condensation temperature). This suggests the existence of a first order phase transition. % The calculation of $w_{N_0}$ allows for the exploration of ensemble equivalence of Fermi systems from a new perspective.

A statistical model for instable thermodynamical systems

A generic model is presented for statistical systems which display thermodynamic features in contrast to our everyday experience, such as infinite and negative heat capacities. Such system are instable in terms of classical equilibrium thermodynamics. Using our statistical model, we are able to investigate states of instable systems which are undefined in the framework of equilibrium thermodynamics. We show that a region of negative heat capacity in the adiabatic environment, leads to a first order like phase transition when the system is coupled to a heat reservoir. This phase transition takes place without a phase coexistence. Nevertheless, all intermediate states are stable due to fluctuations. When two instable system are brought in thermal contact, the temperature of the composed system is lower than the minimum temperature of the individual systems. Generally, the equilibrium states of instable system cannot be simply decomposed into equilibrium states of the individual systems. The properties of instable system depend on the environment, ensemble equivalence is broken.

Ensemble equivalence for non-extensive thermostatistics

We compute the internal energy of different Ising-type models, both long and short range, under Tsallis statistics using the microcanonical and the canonical ensemble and we discuss under which conditions both ensembles give equivalent results.

Violation of ensemble equivalence in the antiferromagnetic mean-field XY model

It is well known that long-range interactions pose serious problems for the formulation of statistical mechanics. We show in this paper that ensemble equivalence is violated in a simple mean-field model of N fully coupled classical rotators with repulsive interaction (antiferromagnetic XY model). While in the canonical ensemble the rotators are randomly dispersed over all angles, in the microcanonical ensemble a bi-cluster of rotators separated by angle $\pi$, forms in the low energy limit. We attribute this behavior to the extreme degeneracy of the ground state: only one harmonic mode is present, together with N-1 zero modes. We obtain empirically an analytical formula for the probability density function for the angle made by the rotator, which compares extremely well with numerical data and should become exact in the zero energy limit. At low energy, in the presence of the bi-cluster, an extensive amount of energy is located in the single harmonic mode, with the result that the energy temperature relation is modified. Although still linear, $T = \alpha U$, it has the slope $\alpha \approx 1.3$, instead of the canonical value $\alpha =2$.

Time-reversible dynamical systems for turbulence

Dynamical ensemble equivalence between hydrodynamic dissipative equations and suitable time-reversible dynamical systems has been investigated in a class of dynamical systems for turbulence. The reversible dynamics is obtained from the original dissipative equations by imposing a global constraint. We find that, by increasing the input energy, the system changes from an equilibrium state to a non-equilibrium stationary state in which an energy cascade, with the same statistical properties of the original system, is clearly detected.

The ensemble equivalence problem for Bose systems (nonideal Bose gas)

The problem of the equivalence of the canonical and grand canonical ensembles for nonideal Bose systems is considered for the example of three exactly solvable models, each of which undergoes a phase transition with the formation of a Bose condensate. It is shown that violation of the statistical (strong) equivalence of the ensembles is not a simple consequence of Bose condensation and equivalence is restored by changing the kind of the phase transition.