Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 124, Issue 49, Pages 11207-11221Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.0c08728
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Science [DE-SC0019490]
- Software Fellowship from the Molecular Sciences Software Institute - U.S. National Science Foundation [ACI-1547580]
- National Science Foundation [CHE-1453204, ACI-1548562]
- U.S. National Science Foundation
- U.S. Department of Energy's Office of Science
- Triton Shared Computing Cluster (TSCC) at the San Diego Supercomputer Center
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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 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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