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.

中文翻译：

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开放系统失衡的理论与模拟。

我们考虑了不平衡开放系统的Bergmann和Lebowitz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。我们在热梯度中模拟具有开放边界的Lennard-Jones流体，并发现静态响应与大型局部强制封闭系统的仿真结果极佳地吻合。令人鼓舞的结果为开放系统的计算处理铺平了道路，使之远离建立在完善的理论模型中的均衡框架，避免了可能的数值假象和物理误解。