English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/22408
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE   Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

Can gas hydrate structures be described using classical simulations?

AutorConde, M. M.; Vega, C. ; McBride, Carl ; Noya, Eva G. ; Ramirez, R.; Sese, L. M.
Palabras clavecomputer simulation
water
thermodynamic
hydrates
Fecha de publicación15-mar-2010
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics
Serie132
114503
ResumenQuantum path-integral simulations of the gas hydrate solids 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 gas 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 gas 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 of the hydrates at temperatures above 150K, and the relative stabilities between the hydrates and ice Ih. 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 to sII to 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 150K, the sublimation energies, the constant pressure heat capacity and the radial distribution functions, the incorporation of nuclear quantum effects is indeed required.
Versión del editorhttp://link.aip.org/link/JCPSA6/v132/i11/p114503/s1
URI10261/22408
ISSN0021-9606 (print)
1089-7690 (online)
Aparece en las colecciones: (IQFR) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
hidratos.pdf243,17 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.