Molecular simulation of structure and thermodynamic properties of pure tri- and tetra-ethylene glycols and their aqueous mixtures

Tritopoulou, EA; Economou, IG

dc.contributor.author	Tritopoulou, EA	en
dc.contributor.author	Economou, IG	en
dc.date.accessioned	2014-03-01T01:24:39Z
dc.date.available	2014-03-01T01:24:39Z
dc.date.issued	2006	en
dc.identifier.issn	0378-3812	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17379
dc.subject	Aqueous solutions	en
dc.subject	Molecular simulation	en
dc.subject	PEG oligomers	en
dc.subject	Structure	en
dc.subject	Thermodynamic properties	en
dc.subject.classification	Thermodynamics	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	Computer simulation	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Oligomers	en
dc.subject.other	Solutions	en
dc.subject.other	Thermodynamic properties	en
dc.subject.other	Chain molecules	en
dc.subject.other	Molecular simulations	en
dc.subject.other	United atom (UA)	en
dc.subject.other	Polyethylene glycols	en
dc.subject.other	Computer simulation	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Oligomers	en
dc.subject.other	Polyethylene glycols	en
dc.subject.other	Solutions	en
dc.subject.other	Thermodynamic properties	en
dc.title	Molecular simulation of structure and thermodynamic properties of pure tri- and tetra-ethylene glycols and their aqueous mixtures	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.fluid.2006.07.019	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.fluid.2006.07.019	en
heal.language	English	en
heal.publicationDate	2006	en
heal.abstract	Structural properties, thermodynamic properties and phase equilibria of tri-ethylene glycol and tetra-ethylene glycol are calculated with Monte Carlo simulation. A united-atom (UA) force field developed previously for other organic compounds is used for such purposes. For the efficient molecular simulation of glycol chain molecules, various appropriate elementary Monte Carlo moves are used. For all pure component properties examined, with the exception of tetra-ethylene glycol vapor pressure, reasonably good agreement between literature experimental data and simulation results is obtained. Water-glycol mixtures, that are highly non-ideal mainly due to strong hydrogen bonding between like and unlike molecules, are also examined. Liquid structure and mixture densities are calculated. Significant deviations are observed between experimental data and simulation results which call for an improved force field for interactions between unlike molecules. (c) 2006 Elsevier B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Fluid Phase Equilibria	en
dc.identifier.doi	10.1016/j.fluid.2006.07.019	en
dc.identifier.isi	ISI:000241145900004	en
dc.identifier.volume	248	en
dc.identifier.issue	2	en
dc.identifier.spage	134	en
dc.identifier.epage	146	en