论文标题
开放系统的自适应分辨率模拟中耦合边界的热力学关系
Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems
论文作者
论文摘要
自适应分辨率仿真（ADRESS）技术伴侣区域具有不同的分子分辨率，并允许以自适应方式在不同区域之间交换分子。该技术的最新发展使得原子分析的区域与非相互作用的点状粒子区域杂交。突然的设置是为了牢记嵌入在给定的宏观状态的大型储层中的开放系统的概念。在这项工作中，从开放系统的想法开始，我们得出了地址的热力学关系，从概念和数字上证明Adress的主张是一种模拟开放系统的技术。特别是，我们得出了地址设置的化学电位与其参考完全原子模拟之间的关系。该结果的含义是可以明确编写Adress的巨大潜力，因此，从统计力学的角度来看，可以使用明确的开放系统来识别Adress的原子解析区域。
The adaptive resolution simulation (AdResS) technique couples regions with different molecular resolutions and allows the exchange of molecules between different regions in an adaptive fashion. The latest development of the technique allows to abruptly couple the atomistically resolved region with a region of non-interacting point-like particles. The abrupt set-up was derived having in mind the idea of the atomistically resolved region as an open system embedded in a large reservoir at a given macroscopic state. In this work, starting from the idea of open system, we derive thermodynamic relations for AdResS which justify conceptually and numerically the claim of AdResS as a technique for simulating open systems. In particular, we derive the relation between the chemical potential of the AdResS set-up and that of its reference fully atomistic simulation. The implication of this result is that the grand potential of AdResS can be explicitly written and thus, from a statistical mechanics point of view, the atomistically resolved region of AdResS can be identified with a well defined open system.
