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Title: Free-energy coarse-grained potential for C{sub 60}

We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C{sub 60}. Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures.
Authors:
; ; ;  [1]
  1. Department of Physics, Imperial College London, London SW7 2AZ (United Kingdom)
Publication Date:
OSTI Identifier:
22493168
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; FREE ENERGY; FULLERENES; MOLECULAR DYNAMICS METHOD; SIMULATION; TEMPERATURE DEPENDENCE