Force fields for water-surface interaction: is reproduction of the experimental water contact angle enough?
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DOI: 10.1039/d1cc00426c
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… read more here.
Keywords: water contact; contact angle; water; experimental water ... See more keywords