Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water

TL;DR

This paper introduces a robust triple-scale hydrodynamic simulation method for liquid water that seamlessly couples atomistic, mesoscopic, and continuum models, enabling efficient and accurate multiscale molecular simulations.

Contribution

It presents a novel triple-scale hydrodynamic solver that maintains momentum conservation and allows large molecule insertion in atomistic regions, advancing multiscale molecular simulation capabilities.

Findings

The scheme is robust against mesoscopic model details.

It enables large molecule insertion into atomistic domains.

Suitable for open and non-equilibrium molecular simulations.

Abstract

We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules into the atomistic domain through a mesoscopic region. We show that the triple-scale scheme is robust against the details of the mesoscopic model owing to the conservation of linear momentum by the adaptive resolution forces. Our multiscale approach is designed for molecular simulations of open domains with relatively large molecules, either in the grand canonical ensemble or under non-equilibrium conditions.