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- W4250989237 abstract "<div> <div> <div> <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. </p> </div> </div> </div>" @default.
- W4250989237 created "2022-05-12" @default.
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- W4250989237 date "2020-10-05" @default.
- W4250989237 modified "2023-10-16" @default.
- W4250989237 title "Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures" @default.
- W4250989237 doi "https://doi.org/10.26434/chemrxiv.13013057" @default.
- W4250989237 hasPublicationYear "2020" @default.
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