论文标题
均衡的开放系统：理论和模拟
Open Systems out of Equilibrium: Theory and Simulation
论文作者
论文摘要
我们将Bergmann和Lebowitz的理论模型用于均衡，并在自适应分辨率分子动力学技术（ADRESS）中转化其原理。我们在热梯度中模拟了具有开放边界的Lennard-Jones流体，并找到了固定响应的极好一致性，并通过模拟较大的局部强制封闭系统获得的结果。令人鼓舞的结果为对开放系统的计算处理铺平了道路，远非公平的理论模型构成了平衡，该模型避免了可能的数值伪像和物理误解。
We consider the theoretical model of Bergmann and Lebowitz for open systems out of equilibrium and translate its principles in the adaptive resolution molecular dynamics technique (AdResS). We simulate Lennard-Jones fluids with open boundaries in a thermal gradient and find excellent agreement of the stationary responses with 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.
