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

Georgios C. Boulougouris, Epaminondas C. Voutsas, Ioannis Economou, Doros N. Theodorou, Dimitrios P. Tassios

Research output: Contribution to journalArticle

33 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)7792-7798
Number of pages7
JournalJournal of Physical Chemistry B
Volume105
Issue number32
DOIs
Publication statusPublished - 16 Aug 2001
Externally publishedYes

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Molecular Models
solutes
Molecules
Water
Equations of state
water
Free energy
molecules
equations of state
simulation
free energy
Henry law
Ethane
Methane
Hydrocarbons
ethane
Organic solvents
methane
hydrocarbons
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Henry's constant analysis for water and nonpolar solvents from experimental data, macroscopic models, and molecular simulation. / Boulougouris, Georgios C.; Voutsas, Epaminondas C.; Economou, Ioannis; Theodorou, Doros N.; Tassios, Dimitrios P.

In: Journal of Physical Chemistry B, Vol. 105, No. 32, 16.08.2001, p. 7792-7798.

Research output: Contribution to journalArticle

Boulougouris, Georgios C. ; Voutsas, Epaminondas C. ; Economou, Ioannis ; Theodorou, Doros N. ; Tassios, Dimitrios P. / Henry's constant analysis for water and nonpolar solvents from experimental data, macroscopic models, and molecular simulation. In: Journal of Physical Chemistry B. 2001 ; Vol. 105, No. 32. pp. 7792-7798.
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