DSpace DSpace UPC
 Català   Castellano   English  

E-prints UPC >
Altres >
Enviament des de DRAC >

Empreu aquest identificador per citar o enllaçar aquest ítem: http://hdl.handle.net/2117/7155

Arxiu Descripció MidaFormat
http___scitation.aip.org_getpdf_servlet_GetPDFServlet_filetype=pdf&id=JCPSA6000132000007074502000001&idtype=cvips&prog=normal&doi=10.1063_1.pdf1,71 MBAdobe PDFThumbnail
Veure/Obrir

Citació: Skarmoutsos, I.; Guardia, E. Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water. "Journal of chemical physics", Febrer 2010, vol. 132, núm. 7, p. 1-10.
Títol: Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water
Autor: Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira Veure Producció científica UPC
Data: feb-2010
Tipus de document: Article
Resum: Molecular dynamics simulations have been performed in a wide range of densities along a near critical isotherm of supercritical water in order to reveal the interconnection between the local hydrogen bonding (HB) network and several related dynamic properties. The results obtained have revealed a significant slowing down of reorientational dynamics of the water molecules as the value of the number of hydrogen bond per molecule increases and this is reflected on the increase in the reorientational correlation times. The calculated reorientational times exhibit also an increasing trend by increasing the bulk density, and this effect is more pronounced in the case of the first-order Legendre reorientational correlation functions. A clear nonlinear dependence of the librational mode frequencies of the water molecules on the augmented local density around them has also been revealed. This result could be regarded as an additional support of experimental observations suggesting the use of a nonlinear relation when analyzing the density dependence of spectroscopic peak frequencies in order to extract information about local density augmentation in supercritical fluids. The HB dynamics have been also investigated, revealing a plateau in the calculated HB lifetimes at intermediate and higher liquidlike densities and a small increase at low, gaslike densities.
ISSN: 0021-9606
URI: http://hdl.handle.net/2117/7155
DOI: 10.1063/1.3305326
Versió de l'editor: http://jcp.aip.org/jcpsa6/v132/i7/p074502_s1
Apareix a les col·leccions:SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada. Articles de revista
Departament de Física i Enginyeria Nuclear. Articles de revista
Altres. Enviament des de DRAC
Comparteix:


Stats Mostra les estadístiques d'aquest ítem

SFX Query

Aquest ítem (excepte textos i imatges no creats per l'autor) està subjecte a una llicència de Creative Commons Llicència Creative Commons
Creative Commons

 

Valid XHTML 1.0! Programari DSpace Copyright © 2002-2004 MIT and Hewlett-Packard Comentaris
Universitat Politècnica de Catalunya. Servei de Biblioteques, Publicacions i Arxius