论文标题
储层引起的非平衡：物理学模型和数值测试
Nonequilibrium induced by reservoirs: Physico-mathematical models and numerical tests
论文作者
论文摘要
在最近提出的开放分子系统的计算模型中，以平衡[Ebrahimi Viand等。 J.Chem.Phys。 153，101102（2020）]，不同储层的作用以线性总和进入了开放系统统计数据的liouville型演化方程。耦合的线性性是开放系统的不同数学模型共有的，并且基本上依赖于由于其相互作用而忽略了系统的反馈到储层上。在本文中，我们通过线性耦合到两个不同的储层，测试计算模型的适用性范围，从而诱导非平衡情况。为此，我们使用具有开放边界的非平衡分子动力学模拟了大型热梯度中Lennard-Jones液体的密度曲线。我们介绍了可以解释非线性效应的数学模型扩展的提出。
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.
