Can gas hydrate structures be described using classical simulations?

Conde, M. M., Vega, Carlos, Noya, Eva G. y Ramírez, Rafael . (2010) Can gas hydrate structures be described using classical simulations?. The Journal of Chemical Physics (v. 132), 2010, pp. 114503-1/11 ISSN: 0021-9606, EISSN: 1089-7690

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Título Can gas hydrate structures be described using classical simulations?
Autor(es) Conde, M. M.
Vega, Carlos
Noya, Eva G.
Ramírez, Rafael
Materia(s) Física
Química
Resumen Quantum path-integral simulations of the hydrate solid structures have been performed using the recently proposed TIP4PQ/2005 model. By also performing classical simulations using this model, the impact of the nuclear quantum effects on the hydrates is highlighted; nuclear quantum effects significantly modify the structure, densities, and energies of the hydrates, leading to the conclusion that nuclear quantum effects are important not only when studying the solid phases of water but also when studying the hydrates. To analyze the validity of a classical description of hydrates, a comparison of the results of the TIP4P/2005 model (optimized for classical simulations) with those of TIP4PQ/2005 (optimized for path-integral simulations) was undertaken. A classical description of hydrates is able to correctly predict the densities at temperatures above 150 K and the relative stabilities between the hydrates and iceIh. The inclusion of nuclear quantum effects does not significantly modify the sequence of phases found in the phase diagram of water at negative pressures, namely, Ih→sII→sH. In fact the transition pressures are little affected by the inclusion of nuclear quantum effects; the phase diagram predictions for hydrates can be performed with reasonable accuracy using classical simulations. However, for a reliable calculation of the densities below 150 K, the sublimation energies, the constant pressure heat capacity, and the radial distribution functions, the incorporation of nuclear quantum effects is indeed required.
Editor(es) American Institute of Physics (AIP)
Fecha 2010-02-13
Formato application/pdf
Identificador bibliuned:DptoCTFQ-FCIE-MODELICO-1030
DOI - identifier DOI: 10.1063/1.3353953
ISSN - identifier 0021-9606, EISSN: 1089-7690 DOI: 10.1063/1.3353953
Publicado en la Revista The Journal of Chemical Physics (v. 132), 2010, pp. 114503-1/11 ISSN: 0021-9606, EISSN: 1089-7690
Idioma eng
Versión de la publicación submittedVersion
Relacionado con el proyecto: info:eu-repo/grantAgreement/S2009/ESP-1691
Tipo de recurso Article
Derechos de acceso y licencia http://creativecommons.org/licenses/by-nc-nd/4.0
info:eu-repo/semantics/openAccess
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Creado: Thu, 04 Sep 2014, 14:19:27 CET