根据开放系统的刘维尔型层级结构重新构建自适应分辨率模拟的耦合力
Reframing the coupling force of adaptive resolution simulation in terms of the Liouville-type hierarchy for open systems
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中文总结 AI 辅助
针对开放多粒子系统自适应分辨率模拟中的耦合力，提出基于刘维尔型层级理论模型的新观点，推导简单原子流体一维积分表达式，分析热力与模拟参数关系并验证理论主张。
中文摘要 AI 辅助
在这项工作中，我们对用于补偿开放多粒子系统自适应分辨率模拟（AdResS）中普遍存在的界面伪影的耦合力提出了一种新观点。我们表明，这种“热力”的很大一部分可以根据开放系统的刘维尔型层级理论模型来构建。对于简单原子流体的情况，明确了这种对应关系，并推导了一维积分表达式。这使得能够分析热力对重要模拟参数的依赖性，从而启发热力数值计算的简化以及适用于该问题界面性质的新验证标准。然后，在不同热力学状态下对原子超临界 Lennard-Jones 流体的模拟研究中验证了理论主张。
英文摘要
In this work, we present a novel perspective on the coupling force employed to compensate the interface artifacts prevalent in adaptive resolution simulations (AdResS) of open many-particle systems. We show that a substantial part of this "thermodynamic force" can be framed in terms of the theoretical model of the Liouville-type hierarchy for open systems. The correspondence is made explicit for the case of a simple atomistic fluid, for which a one-dimensional integral expression is derived. This enables the analysis for dependencies of the thermodynamic force on important simulation parameters, which is taken to inspire both simplifications for the numerical calculation of the thermodynamic force and new criteria for its validation that are adequate to the interfacial nature of the problem. The theoretical claims are then verified in a simulation study of the atomistic supercritical Lennard-Jones fluid at different thermodynamic states.
