Force fields for water–surface interaction: is reproduction of the experimental water contact angle enough?

Abstract

A new protocol based on quantum chemical calculations and molecular dynamics simulations is proposed to revisit water–MoS₂ interfacial force fields (FFs). The accurate reproduction of experimental water contact angles is suggested to be insufficient to ensure reliable FFs for recovering structural properties of the interfacial solvent. As an example, this protocol is used to develop a new set of FF parameters to both capture interfacial structural phenomena at the interface between water and MoS₂ and recover experimental water contact angle data. This approach can be applied to any interface where contact angle data are available.