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Vapor-Liquid Equilibria in Five-Site (TIP5P) Models of Water
- 1.0340734 - ÚCHP 2010 RIV US eng J - Journal Article
Lísal, Martin - Nezbeda, Ivo - Smith, W.R.
Vapor-Liquid Equilibria in Five-Site (TIP5P) Models of Water.
Journal of Physical Chemistry B. Roč. 108, č. 22 (2004), s. 7412-7414. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GA203/02/0764; GA AV ČR IAA4072309
Grant - others:NRCC(CA) OGP 1041
Institutional research plan: CEZ:AV0Z4072921
Keywords : VLE * water * model
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.834, year: 2004
Using the Gibbs ensemble Monte Carlo simulations, vapor-liquid equilibria in a new, reparametrized five-site model (TIP5P-E) of water have been determined and compared with the original TIP5P model of Mahoney and Jorgensen and TIP4P water. It is shown that for vapor-liquid equilibria properties the new model provides only a marginal improvement over the original model and both models are considerably inferior to the TIP4P model.
Permanent Link: http://hdl.handle.net/11104/0005779
Number of the records: 1