Henry's constant analysis for water and nonpolar solvents from experimental data, macroscopic models, and molecular simulation

Boulougouris, GC; Voutsas, EC; Economou, IG; Theodorou, DN; Tassios, DP

dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Voutsas, EC	en
dc.contributor.author	Economou, IG	en
dc.contributor.author	Theodorou, DN	en
dc.contributor.author	Tassios, DP	en
dc.date.accessioned	2014-03-01T01:16:37Z
dc.date.available	2014-03-01T01:16:37Z
dc.date.issued	2001	en
dc.identifier.issn	1089-5647	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/14121
dc.subject	Chemical Potential	en
dc.subject	Equation of State	en
dc.subject	Experimental Data	en
dc.subject	Free Energy	en
dc.subject	Hydrogen Bond	en
dc.subject	Intermolecular Interaction	en
dc.subject	Low Temperature	en
dc.subject	Methane	en
dc.subject	Molecular Simulation	en
dc.subject	Monte Carlo Simulation	en
dc.subject	Nitrogen	en
dc.subject	Organic Solvent	en
dc.subject	Thermodynamic Properties	en
dc.subject	Thermodynamics	en
dc.subject	Three-dimensional Structure	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Nonpolar solvents	en
dc.subject.other	Computer simulation	en
dc.subject.other	Equations of state of liquids	en
dc.subject.other	Ethane	en
dc.subject.other	Free energy	en
dc.subject.other	Hydrophobicity	en
dc.subject.other	Molecular dynamics	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Organic solvents	en
dc.subject.other	Thermal effects	en
dc.subject.other	Water	en
dc.subject.other	Methane	en
dc.title	Henry's constant analysis for water and nonpolar solvents from experimental data, macroscopic models, and molecular simulation	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp010426f	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp010426f	en
heal.language	English	en
heal.publicationDate	2001	en
heal.abstract	Experimental data, equations of state (EoS), and Monte Carlo simulations are used to analyze the Henry's law constant of solutes in water and in organic solvents at different temperatures. EoS are incapable of correlating the experimental data for light hydrocarbons dissolved in water. Novel simulation methodologies are used for methane in water and in ethane. Results are analyzed with respect to the free energy of cavity formation for hosting the solute molecule in the solvent and the free energy of interactions between the solute molecule and the solvent. It is shown that the hydrophobic phenomenon is driven, to a large extent, by the weak intermolecular interactions between water molecules and nonpolar solute molecules.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp010426f	en
dc.identifier.isi	ISI:000170494000026	en
dc.identifier.volume	105	en
dc.identifier.issue	32	en
dc.identifier.spage	7792	en
dc.identifier.epage	7798	en