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<p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg
theoretical/computational frameworks are developed from coupled cluster reference
data for neat methane and mixed methane/water systems. It is shown that that the
MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the
liquid phase. Analysis of structural properties calculated from molecular dynamics
simulations of liquid methane and methane/water mixtures using both TTM-nrg and
MB-nrg PEFs indicates that, while accounting for polarization effects is important for
a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary
for a quantitative description of the local solvation structure in liquid mixtures.
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Effect of many-body interactions on the solid-liquid phase behavior of charge-stabilized colloidal suspensions