Green-Kubo relation for friction at liquid-solid interfaces

TL;DR

This paper introduces a Green-Kubo relation for calculating liquid-solid interface friction from equilibrium MD, enabling efficient, accurate predictions crucial for designing microfluidic systems.

Contribution

The authors develop and validate a Green-Kubo relation that allows direct, efficient calculation of interfacial friction from equilibrium simulations, bypassing time-scale limitations.

Findings

The method accurately predicts friction coefficients for various interfaces.

Liquid-solid slip is shown to be an intrinsic interface property.

The approach is computationally efficient for practical applications.

Abstract

We have developed a Green-Kubo relation that enables accurate calculations of friction at solid-liquid interfaces directly from equilibrium molecular dynamics (MD) simulations and that provides a pathway to bypass the time-scale limitations of typical nonequilibrium MD simulations. The theory has been validated for a number of different interfaces and it is demonstrated that the liquid-solid slip is an intrinsic property of an interface. Because of the high numerical efficiency of our method, it can be used in the design of interfaces for applications in aqueous environments, such as nano- and microfluidics.