Free-energy coarse-grained potential for C{sub 60}
Journal Article
·
· Journal of Chemical Physics
- Department of Physics, Imperial College London, London SW7 2AZ (United Kingdom)
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.
- OSTI ID:
- 22493168
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale
Coarse-grained modeling of polyethylene melts: Effect on dynamics
Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach
Journal Article
·
Wed May 28 00:00:00 EDT 2014
· Journal of Chemical Physics
·
OSTI ID:22493168
Coarse-grained modeling of polyethylene melts: Effect on dynamics
Journal Article
·
Tue May 23 00:00:00 EDT 2017
· Journal of Chemical Theory and Computation
·
OSTI ID:22493168
+2 more
Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach
Journal Article
·
Mon Apr 07 00:00:00 EDT 2014
· Journal of Chemical Physics
·
OSTI ID:22493168
+2 more