Ebrahimi Viand R, Höfling F, Klein R, Delle Site L
Freie Universität Berlin, Institute of Mathematics, Arnimallee 6, 14195 Berlin, Germany.
J Chem Phys. 2020 Sep 14;153(10):101102. doi: 10.1063/5.0014065.
We consider the theoretical model of Bergmann and Lebowitz for open systems out of equilibrium and translate its principles in the adaptive resolution simulation molecular dynamics technique. We simulate Lennard-Jones fluids with open boundaries in a thermal gradient and find excellent agreement of the stationary responses with the results obtained from the simulation of a larger locally forced closed system. The encouraging results pave the way for a computational treatment of open systems far from equilibrium framed in a well-established theoretical model that avoids possible numerical artifacts and physical misinterpretations.
我们考虑了伯格曼和莱博维茨针对非平衡开放系统的理论模型，并将其原理转化为自适应分辨率模拟分子动力学技术。我们在热梯度条件下模拟了具有开放边界的 Lennard-Jones 流体，并发现稳态响应与从较大的局部强迫封闭系统模拟中获得的结果具有极佳的一致性。这些令人鼓舞的结果为在一个成熟的理论模型框架内对远离平衡的开放系统进行计算处理铺平了道路，该模型避免了可能出现的数值伪像和物理误解。
