Title: On the relation between pressure and coupling potential in adaptive resolution simulations of open systems in contact with a reservoir Show Chinese title

Title: 压力与耦合势在与储层接触的开放系统自适应分辨率模拟中的关系

Abstract: In a previous paper [Gholami et al. Adv.Th.Sim.4, 2000303 (2021)], we have identified a precise relation between the chemical potential of a fully atomistic simulation and the simulation of an open system in the adaptive resolution method (AdResS). The starting point was the equivalence derived from the statistical partition functions between the grand potentials, $\Omega$, of the open system and of the equivalent subregion in the fully atomistic simulation of reference. In this work, instead, we treat the identity for the grand potential based on the thermodynamic relation $\Omega=-pV$ and investigate the behaviour of the pressure in the coupling region of the adaptive resolution method (AdResS). We confirm the physical consistency of the method for determining the chemical potential described by the previous work and strengthen it further by identifying a clear numerical relation between the potential that couples the open system to the reservoir on the one hand and the local pressure of the reference fully atomistic system on the other hand. Such a relation is of crucial importance in the perspective of coupling the AdResS method for open system to the continuum hydrodynamic regime. Show Chinese abstract

Abstract: 在先前的论文[Gholami等人，Adv.Th.Sim.4, 2000303 (2021)]中，我们已经确定了全原子模拟中的化学势与自适应分辨率方法(AdResS)中开放系统的模拟之间的精确关系。起点是通过统计配分函数推导出的开放系统和参考全原子模拟等效子区域之间的巨势$\Omega$的等价性。在这项工作中，我们则基于热力学关系$\Omega=-pV$来处理巨势的恒等式，并研究自适应分辨率方法(AdResS)耦合区域中的压力行为。我们确认了之前工作中描述的确定化学势的方法的物理一致性，并通过确定耦合开放系统与储层的势能与参考全原子系统的局部压力之间的清晰数值关系进一步加强了这一点。这种关系在将AdResS方法用于开放系统与连续流体动力学区间的耦合方面具有关键重要性。