Hydrophobicity in Lennard-Jones solutions

Mario Ishizaki, Hideki Tanaka, Kenichiro Koga

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The analogue of the hydrophobic hydration is explored for Lennard-Jones solutions. The free energy of solvation and its temperature derivatives, both in the constant-pressure process and in the constant-volume process, are obtained numerically for a variety of the size and energy parameters for the solute-solvent Lennard-Jones potential. We identify in the parameter space a region in which the solvation is of hydrophobic character, with an understanding that hydrophobicity is characterized by both the solvation free energy being positive and the solvation process being exothermic. Such a region is found in each case of the isobaric and isochoric conditions and the region is seen to be much wider in the isochoric process than in the isobaric one. Its origin and implication are discussed.

Original languageEnglish
Pages (from-to)2328-2334
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number6
DOIs
Publication statusPublished - Feb 14 2011

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Solvation
Hydrophobicity
hydrophobicity
solvation
isochoric processes
Free energy
free energy
Lennard-Jones potential
Hydration
hydration
solutes
analogs
Derivatives
Temperature
temperature
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Hydrophobicity in Lennard-Jones solutions. / Ishizaki, Mario; Tanaka, Hideki; Koga, Kenichiro.

In: Physical Chemistry Chemical Physics, Vol. 13, No. 6, 14.02.2011, p. 2328-2334.

Research output: Contribution to journalArticle

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