Marcelli, Gianluca, Sadus, Richard J (2000) A link between the two-body and three-body interaction energies of fluids from molecular simulation. The Journal of Chemical Physics, 112 (14). pp. 6382-6385. ISSN 1089-7690. (doi:10.1063/1.481199) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:51561)
| The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. | |
| Official URL: http://dx.doi.org/10.1063/1.481199 |
Abstract
Molecular simulation data are reported that indicate that there is a simple empirical relationship
between two-body and three-body interaction energies. The significance of this relationship is that
three-body interactions can be estimated accurately from two-body interactions without incurring
the computational penalty of three-body calculations. The relationship is tested by performing Gibbs
ensemble simulations for the vapor–liquid equilibria of argon. The results are in good agreement
with calculations that explicitly evaluate all three-body interactions.
| Item Type: | Article |
|---|---|
| DOI/Identification number: | 10.1063/1.481199 |
| Subjects: | Q Science > QC Physics > QC173.45 Condensed Matter |
| Divisions: | Divisions > Division of Computing, Engineering and Mathematical Sciences > School of Engineering and Digital Arts |
| Depositing User: | Gianluca Marcelli |
| Date Deposited: | 11 Nov 2015 12:11 UTC |
| Last Modified: | 16 Nov 2021 10:21 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/51561 (The current URI for this page, for reference purposes) |
University of Kent Author Information
Marcelli, Gianluca.
| Creator's ORCID: |
 https://orcid.org/0000-0002-7475-7327
|
|---|---|
| CReDIT Contributor Roles: |
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