Structure and dynamics of liquid ethanol

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To access the full text documents, please follow this link: http://hdl.handle.net/2117/25516

dc.contributor	Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.contributor	Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
dc.contributor.author	Saiz, L
dc.contributor.author	Padro Cardenas, Joan Angel
dc.contributor.author	Guàrdia Manuel, Elvira
dc.date	1997-01
dc.identifier.citation	Saiz, L.; Padro, J.; Guardia, E. Structure and dynamics of liquid ethanol. "Journal of physical chemistry B", Gener 1997, vol. 101, núm. 1, p. 78-86.
dc.identifier.citation	1089-5647
dc.identifier.citation	10.1021/jp961786j
dc.identifier.uri	http://hdl.handle.net/2117/25516
dc.language.iso	eng
dc.relation	http://pubs.acs.org/doi/abs/10.1021/jp961786j
dc.rights	Attribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights	info:eu-repo/semantics/openAccess
dc.rights	http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject	Àrees temàtiques de la UPC::Física
dc.subject	Ethanol
dc.subject	Molecular dynamics--Simulation methods
dc.subject	Etanol
dc.subject	Dinàmica molecular
dc.title	Structure and dynamics of liquid ethanol
dc.type	info:eu-repo/semantics/publishedVersion
dc.type	info:eu-repo/semantics/article
dc.description.abstract	Molecular dynamics simulations of liquid ethanol at four thermodynamic states ranging from T = 173 K to T = 348 K were carried out using the transferable OPLS potential model of Jorgensen (J. Phys. Chem. 1986, 90, 1276). Both static and dynamic properties are analyzed. The resulting properties show an overall agreement with available experimental data. Special attention is paid to the hydrogen bonds and to their influence on the molecular behavior. Results for liquid ethanol are compared with those for methanol in earlier computer simulation studies.

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