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Temporal reversibility of a fluid mixture under concentration gradient

O. Politano, Alejandro L. Garcia, F. Baras, M. Malek Mansour

Abstract

A binary fluid mixture in contact with lateral particle reservoirs is considered. By imposing different particle concentrations in these reservoirs, the system can be maintained under controlled non-equilibrium conditions. Previous stochastic approaches have revealed an unexpected property of the system's state trajectory, namely that it remains time-reversible even when the system is driven out of equilibrium. In the absence of relevant experimental evidence, we employ microscopic molecular dynamics simulations to assess the validity of this surprising result. Remarkably, the simulation results unambiguously confirm the prediction of the stochastic analysis.

Temporal reversibility of a fluid mixture under concentration gradient

Abstract

A binary fluid mixture in contact with lateral particle reservoirs is considered. By imposing different particle concentrations in these reservoirs, the system can be maintained under controlled non-equilibrium conditions. Previous stochastic approaches have revealed an unexpected property of the system's state trajectory, namely that it remains time-reversible even when the system is driven out of equilibrium. In the absence of relevant experimental evidence, we employ microscopic molecular dynamics simulations to assess the validity of this surprising result. Remarkably, the simulation results unambiguously confirm the prediction of the stochastic analysis.

Paper Structure

This paper contains 5 sections, 1 equation, 2 figures.

Table of Contents

  1. Introduction
  2. Stochastic approach
  3. Microscopic simulation
  4. Molecular dynamics formulation
  5. Molecular dynamics results

Figures (2)

  • Figure 1: Illustration of a simple reservoir model for molecular dynamics. Here, as in scenario I, the left reservoir concentration is 100% species $A$ so a particle of species $B$ crossing the periodic boundary $\Sigma$ from left to right has its identity set to species $A$. The solid heavy lines demark the system volume and the dotted heavy lines indicate the periodic boundary extension.
  • Figure :