On the relation between pressure and coupling potential in adaptive resolution simulations of open systems in contact with a reservoir

TL;DR

This paper explores the relationship between pressure and coupling potential in adaptive resolution simulations of open systems, confirming the method's physical consistency and establishing a numerical link crucial for coupling with continuum hydrodynamics.

Contribution

It identifies a clear numerical relation between the coupling potential and local pressure, enhancing the understanding of AdResS in open system simulations.

Findings

Confirmed the physical consistency of the AdResS method for chemical potential determination.

Established a numerical relation between coupling potential and local pressure.

Strengthened the theoretical foundation for coupling AdResS with continuum hydrodynamics.

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.