Published October 28, 2015
| Version v1
Journal article
Free-energy coarse-grained potential for C60
- 1. Department of Physics, Imperial College London, London SW7 2AZ (United Kingdom)
Description
We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C60. 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
Additional details
Identifiers
- DOI
- 10.1063/1.4932591;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 143
- Journal Issue
- 16
- Journal Page Range
- p. 164509-164509.4
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 47063303
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- FREE ENERGY; FULLERENES; MOLECULAR DYNAMICS METHOD; SIMULATION; TEMPERATURE DEPENDENCE
- Descriptors DEC
- CALCULATION METHODS; CARBON; ELEMENTS; ENERGY; NONMETALS; PHYSICAL PROPERTIES; THERMODYNAMIC PROPERTIES
Optional Information
- Notes
- (c) 2015 AIP Publishing LLC