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Solid-liquid friction plays a key role in nanofluidic systems. Yet, despitedecades of method development to quantify solid-liquid friction using moleculardynamics (MD) simulations, an accurate and widely applicable method is stillmissing. Here, we propose a method to quantify the solid-liquid frictioncoefficient (FC) from equilibrium MD simulations of a liquid confined betweenparallel solid walls. In this method, the FC is evaluated by fitting theGreen-Kubo (GK) integral of the S-L shear force autocorrelation for the rangeof time scales where the GK integral slowly decays with time. The fittingfunction was derived based on the analytical solution considering thehydrodynamic equations in our previous work [H. Oga et al., Phys. Rev. Research3, L032019 (2021)], assuming that the timescales related to the friction kerneland to the bulk viscous dissipation can be separated. By comparing the resultswith those of other equilibrium MD-based methods and those of non-equilibriumMD for a Lennard-Jones liquid between flat crystalline walls with differentwettability, we show that the FC is extracted with excellent accuracy by thepresent method, even in wettability regimes where other methods becomeinnacurate. We then show that the method is also applicable to grooved solidwalls, for which the GK integral displays a complex behavior at short times.Overall, the present method extracts efficiently the FC for various systems,with easy implementation and low computational cost.

Equilibrium molecular dynamics evaluation of the solid-liquid friction coefficient: role of timescales