受限流体格子气模型中毛细凝结的动力学：动态平均场理论与动态蒙特卡罗模拟的比较。

Dynamics of capillary condensation in lattice gas models of confined fluids: a comparison of dynamic mean field theory with dynamic Monte Carlo simulations.

机构信息

Department of Chemical Engineering, University of Massachusetts, Amherst, Massachusetts 01003-9303, USA.

出版信息

J Chem Phys. 2013 Jun 21;138(23):234709. doi: 10.1063/1.4811111.

Abstract

This article addresses the accuracy of a dynamic mean field theory (DMFT) for fluids in porous materials [P. A. Monson, J. Chem. Phys. 128, 084701 (2008)]. The theory is used to study the relaxation processes of fluids in pores driven by step changes made to a bulk reservoir in contact with the pore. We compare the results of the DMFT to those obtained by averaging over large numbers of dynamic Monte Carlo (DMC) simulation trajectories. The problem chosen for comparison is capillary condensation in slit pores, driven by step changes in the chemical potential in the bulk reservoir and involving a nucleation process via the formation of a liquid bridge. The principal difference between the DMFT results and DMC is the replacement of a distribution of nucleation times and location along the pore for the formation of liquid bridges by a single time and location. DMFT is seen to yield an otherwise qualitatively accurate description of the dynamic behavior.

摘要

本文讨论了一种用于多孔材料中流体的动态平均场理论（DMFT）的准确性[P. A. Monson, J. Chem. Phys. 128, 084701 (2008)]。该理论用于研究由与孔接触的体相储库中的阶跃变化驱动的流体在孔中的弛豫过程。我们将 DMFT 的结果与通过对大量动态蒙特卡罗（DMC）模拟轨迹进行平均得到的结果进行比较。选择用于比较的问题是狭缝孔中的毛细凝结，由体相储库中化学势的阶跃变化驱动，并涉及通过形成液桥的成核过程。DMFT 结果与 DMC 的主要区别在于，用单一时间和位置代替液桥形成过程中沿孔的成核时间和位置的分布。DMFT 产生了 otherwise qualitatively accurate description 动态行为的描述。