Path integral Monte Carlo simulations for rigid rotors and their application to water

Noya, Eva G., Sesé, Luis M., Ramírez, Rafael, McBride, Carl, Conde, M. M. y Vega, Carlos . (2010) Path integral Monte Carlo simulations for rigid rotors and their application to water. Molecular Physics (v. 109), 2011, pp. 149-168. ISSN: 0026-8976, EISSN: 1362-3028

Ficheros (Some files may be inaccessible until you login with your e-spacio credentials)
Nombre Descripción Tipo MIME Size
Documento.pdf Pdf del documento application/pdf

Título Path integral Monte Carlo simulations for rigid rotors and their application to water
Autor(es) Noya, Eva G.
Sesé, Luis M.
Ramírez, Rafael
McBride, Carl
Conde, M. M.
Vega, Carlos
Materia(s) Física
Química
Resumen In this work the path integral formulation for rigid rotors, proposed by M¨user and Berne [Phys. Rev. Lett. 77, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of water. Our numerical results show that whereas some properties of water can be accurately reproduced using classical simulations with an empirical potential which, implicitly, includes quantum effects, other properties can only be described quantitatively when quantum effects are explicitly incorporated. In particular, quantum effects are extremely relevant when it comes to describing the equation of state of the ice phases at low temperatures, the structure of the ices at low temperatures, and the heat capacity of both liquid water and the ice phases. They also play a minor role in the relative stability of the ice phases.
Editor(es) Taylor and Francis
Fecha 2010-09-23
Formato application/pdf
Identificador http://e-spacio.uned.es/fez/view/bibliuned:DptoCTFQ-FCIE-MODELICO-1045
bibliuned:DptoCTFQ-FCIE-MODELICO-1045
Publicado en la Revista Molecular Physics (v. 109), 2011, pp. 149-168. ISSN: 0026-8976, EISSN: 1362-3028
Idioma eng
Versión de la publicación publishedVersion
Tipo de recurso Article
Derechos de acceso y licencia http://creativecommons.org/licenses/by-nc-nd/4.0
info:eu-repo/semantics/openAccess
Tipo de acceso Acceso abierto

 
Versiones
Versión Tipo de filtro
Contador de citas: Google Scholar Search Google Scholar
Estadísticas de acceso: 630 Visitas, 287 Descargas  -  Estadísticas en detalle
Creado: Thu, 04 Sep 2014, 14:19:27 CET