Nonequilibrium Induced by Reservoirs: Physico-Mathematical Models and Numerical Tests,Advanced Theory and Simulations

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Nonequilibrium Induced by Reservoirs: Physico-Mathematical Models and Numerical Tests
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-05-05 , DOI: 10.1002/adts.202100071
Rupert Klein ₁ , Roya Ebrahimi Viand ₁ , Felix Höfling _{1,

2} , Luigi Delle Site ₁

Affiliation

In a recently proposed computational model of open molecular systems out of equilibrium the action of different reservoirs enters as a linear sum into the Liouville-type evolution equations for the open system's statistics. The linearity of the coupling is common to different mathematical models of open systems and essentially relies on neglecting the feedback of the system onto the reservoir due to their interaction. In this paper, the range of applicability of the computational model is tested with a linear coupling to two different reservoirs, which induces a nonequilibrium situation. To this end, the density profiles of Lennard–Jones liquids in large thermal gradients are studied using nonequilibrium molecular dynamics simulations with open boundaries. The authors put in perspective the formulation of an extension of the mathematical model that can account for nonlinear effects.

中文翻译：

水库引起的非平衡：物理数学模型和数值试验

在最近提出的非平衡开放分子系统计算模型中，不同储层的作用作为线性和进入开放系统统计的 Liouville 型演化方程。耦合的线性对于开放系统的不同数学模型是通用的，并且本质上依赖于忽略系统由于它们的相互作用而对储层的反馈。在本文中，计算模型的适用范围通过对两个不同储层的线性耦合进行测试，这会导致非平衡情况。为此，使用具有开放边界的非平衡分子动力学模拟研究了大热梯度中 Lennard-Jones 液体的密度分布。

更新日期：2021-07-14

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