| Publication Type |
Journal Article |
| Title |
The hypervolume Monte Carlo method at constant pressure applied to liquid methyl chloride |
| Authors |
F Freitas Fernando M S Silva Fernandes |
| Groups |
MTFT |
| Journal |
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
| Year |
1999 |
| Month |
April |
| Volume |
463 |
| Number |
1 |
| Pages |
157-161 |
| Abstract |
The hypervolume Monte Carlo (HVMC) in the isoenthalpic-isobaric ensemble (NpH), recently proposed by Fernandes and Freitas [1] has been applied to a molecular system. Thermal and structural properties as well as speed distribution functions of the liquid methyl chloride, obtained in a series of thermodynamics states, have been compared with NpT molecular dynamics (MD) [2, 3] and some experimental results [4]. The agreement between the calculated and experimental densities is fairly good and the comparison with molecular dynamics results is excellent. (C) 1999 Elsevier Science B.V. All rights reserved. |
| DOI |
http://dx.doi.org/10.1016/S0166-1280(98)00406-0 |
| ISBN |
|
| Publisher |
|
| Book Title |
|
| ISSN |
0166-1280 |
| EISSN |
|
| Conference Name |
|
| Bibtex ID |
ISI:000079425800021 |
| Observations |
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