Free-energy coarse-grained potential for C60
File(s)
Published version
Author(s)
Edmunds, DM
Tangney, P
Vvedensky, DD
Foulkes, WMC
Type
Journal Article
Abstract
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.
Date Issued
2015-10-28
Date Acceptance
2015-09-22
Citation
Journal of Chemical Physics, 2015, 143 (16), pp.164509-1-164509-4
ISSN
0021-9606
Publisher
American Institute of Physics
Start Page
164509-1
End Page
164509-4
Journal / Book Title
Journal of Chemical Physics
Volume
143
Issue
16
Copyright Statement
Copyright © 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, 143, 2015 and may be found at http://scitation.aip.org/content/aip/journal/jcp/143/16/10.1063/1.4932591
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering and Physical Sciences Research Council
Identifier
http://scitation.aip.org/content/aip/journal/jcp/143/16/10.1063/1.4932591
Grant Number
EP/K503381/1
EP/G036888/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
COMPUTER-SIMULATION
FORCE-FIELD
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status
Published
Article Number
164509
Date Publish Online
2015-10-28