arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2009.13414cond-mat.stat-mechmath-phmath.MPphysics.comp-ph
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水库引起的非平衡:物理数学模型和数值试验

Nonequilibrium induced by reservoirs: Physico-mathematical models and numerical tests

Rupert Klein, Roya Ebrahimi Viand, Felix Höfling, Luigi Delle Site

摘要:

在最近提出的平衡外开放分子系统的计算模型[Ebrahimi Viand et al. J.Chem.Phys. 153,101102(2020)]中,不同储库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共同的,并且基本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,我们测试的适用范围的计算模型与线性耦合到两个不同的水库,这会导致非平衡的情况。为此,我们采用开放边界的非平衡分子动力学模拟研究了Lennard-Jones液体在大热梯度下的密度分布。我们提出的角度制定的数学模型,可以考虑非线性效应的扩展。

英文摘要:

In a recently proposed computational model of open molecular systems out of equilibrium [Ebrahimi Viand et al. J.Chem.Phys. 153, 101102 (2020)], 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, we test the range of applicability of the computational model with a linear coupling to two different reservoirs, which induces a nonequilibrium situation. To this end, we studied the density profiles of Lennard-Jones liquids in large thermal gradients using nonequilibrium molecular dynamics simulations with open boundaries. We put in perspective the formulation of an extension of the mathematical model that can account for nonlinear effects.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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