| Publication Type |
Journal Article |
| Title |
The starting state in simulations of the fluid-solid coexistence by Gibbs-Duhem integration |
| Authors |
Fernando M S Silva Fernandes RPS Fartaria F Freitas |
| Groups |
MTFT |
| Journal |
COMPUTER PHYSICS COMMUNICATIONS |
| Year |
2001 |
| Month |
December |
| Volume |
141 |
| Number |
3 |
| Pages |
403-411 |
| Abstract |
A direct method to determine the starting state in simulations of the fluid-solid coexistence by Gibbs-Duhem integration is presented. It is based on the limiting behavior of the Gibbs Ensemble vapor-liquid calculations at the lowest temperature range. The approach estimates the location of the triple point and. from there up, the fluid-solid coexistence properties, at higher temperatures, are calculated by Gibbs-Duhem simulations. The technique is illustrated by tracing the phase diagram of the Lennard-Jones system. The usefulness of the method is discussed in view of our recent study on the phase behavior of C-60 [Int. J. Quantum Chem. 84 (2001) 375]. (C) 2001 Elsevier Science B.V. All rights reserved. |
| DOI |
http://dx.doi.org/10.1016/S0010-4655(01)00435-0 |
| ISBN |
|
| Publisher |
|
| Book Title |
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| ISSN |
0010-4655 |
| EISSN |
|
| Conference Name |
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| Bibtex ID |
ISI:000173171300008 |
| Observations |
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