Formation of rodlike structures of water between oppositely charged ions in decane and polyethylene

Johansson, E; Bolton, K; Theodorou, DN; Ahlstrom, P

dc.contributor.author	Johansson, E	en
dc.contributor.author	Bolton, K	en
dc.contributor.author	Theodorou, DN	en
dc.contributor.author	Ahlstrom, P	en
dc.date.accessioned	2014-03-01T01:26:22Z
dc.date.available	2014-03-01T01:26:22Z
dc.date.issued	2007	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18041
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Gibbs free energy	en
dc.subject.other	Hydrocarbons	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Polyethylenes	en
dc.subject.other	Solubility	en
dc.subject.other	Charged ions	en
dc.subject.other	Hydrocarbon matrices	en
dc.subject.other	Rodlike structures	en
dc.subject.other	Water solubility	en
dc.subject.other	Ion sources	en
dc.title	Formation of rodlike structures of water between oppositely charged ions in decane and polyethylene	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.2811721	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.2811721	en
heal.identifier.secondary	191101	en
heal.language	English	en
heal.publicationDate	2007	en
heal.abstract	The Gibbs ensemble Monte Carlo method has been combined with the connectivity altering osmotic Gibbs ensemble to study water solubility and clustering in decane and polyethylene. We show that the presence of oppositely charged ion pairs that have fixed positions in the hydrocarbon matrices leads to an order of magnitude increase in the water solubility. This is important to a wide range of technical applications, since the uptake of the water leads to an increase in volume-or expansion-of the hydrocarbon phase which, in the case of polyethylene, may change the polymer properties and lead to water treeing. The increase in solubility is largest when the ions are sufficiently close so that rod-shaped clusters of water molecules form between the ions. (c) 2007 American Institute of Physics.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.2811721	en
dc.identifier.isi	ISI:000251106100001	en
dc.identifier.volume	127	en
dc.identifier.issue	19	en