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Free-energy coarse-grained potential for C60
| File | Description | Size | Format | |
|---|---|---|---|---|
 girifalco.pdf | Published version | 1.38 MB | Adobe PDF | View/Open |
| Title: | Free-energy coarse-grained potential for C60 |
| Authors: | Edmunds, DM Tangney, P Vvedensky, DD Foulkes, WMC |
| Item 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. |
| Issue Date: | 28-Oct-2015 |
| Date of Acceptance: | 22-Sep-2015 |
| URI: | http://hdl.handle.net/10044/1/27099 |
| DOI: | 10.1063/1.4932591 |
| 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/Funder: | Engineering & Physical Science Research Council (EPSRC) Engineering and Physical Sciences Research Council |
| Funder's Grant Number: | EP/K503381/1 EP/G036888/1 |
| Keywords: | 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 |
| Online Publication Date: | 2015-10-28 |
| Appears in Collections: | Condensed Matter Theory Materials Physics Faculty of Natural Sciences Faculty of Engineering |