Local solubility of nonpolar molecules in the liquid-vapor interfaces of water and simple liquids

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The local solubility Σ of nonpolar molecules at the liquid-vapor interface is examined for model systems of water and simple liquids. For Lennard-Jones (LJ) solutes in model water and those in the LJ solvent, Σ is obtained by the Widom test particle method as a function of the coordinate normal to the interface. In order to examine the effect of the solvent structure on Σ, we compare the dependence of Σ on a reduced coarse-grained density of the solvent ρcg for water with that for the LJ solvent under the condition that ε/T is common for the two systems, where ε is the LJ energy parameter between solute and solvent molecules and T is the temperature. We found that the solubility Σ of the LJ solute is higher in water than in the LJ solvent at any given ρcg , i.e., structure of water has higher ability to dissolve the nonpolar molecule than that of simple liquids, not only in their liquid states but also in their interfacial regions. This is partly because the probability of forming a sufficiently large cavity is higher in water than in the LJ fluid, as confirmed by the calculation of the local solubility of the hard-sphere solute. In addition, it is found that variation of the probability of cavity formation with ρcg in water is very similar to that in the LJ solvent if ρcg is scaled with the bulk liquid density.

Original languageEnglish
Pages (from-to)7-11
Number of pages5
JournalJournal of Molecular Liquids
Volume200
Issue numberPA
DOIs
Publication statusPublished - 2014

Fingerprint

liquid-vapor interfaces
solubility
Solubility
Vapors
Molecules
Water
Liquids
liquids
solutes
water
molecules
Density of liquids
cavities
Fluids
fluids

Keywords

  • Adsorption
  • Hydrophobic
  • Lennard-Jones
  • Surface

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry

Cite this

Local solubility of nonpolar molecules in the liquid-vapor interfaces of water and simple liquids. / Abe, K.; Koga, Kenichiro.

In: Journal of Molecular Liquids, Vol. 200, No. PA, 2014, p. 7-11.

Research output: Contribution to journalArticle

@article{8da306b03dbc407f8cf7a69c635dffdf,
title = "Local solubility of nonpolar molecules in the liquid-vapor interfaces of water and simple liquids",
abstract = "The local solubility Σ of nonpolar molecules at the liquid-vapor interface is examined for model systems of water and simple liquids. For Lennard-Jones (LJ) solutes in model water and those in the LJ solvent, Σ is obtained by the Widom test particle method as a function of the coordinate normal to the interface. In order to examine the effect of the solvent structure on Σ, we compare the dependence of Σ on a reduced coarse-grained density of the solvent ρcg ∗ for water with that for the LJ solvent under the condition that ε/T is common for the two systems, where ε is the LJ energy parameter between solute and solvent molecules and T is the temperature. We found that the solubility Σ of the LJ solute is higher in water than in the LJ solvent at any given ρcg ∗, i.e., structure of water has higher ability to dissolve the nonpolar molecule than that of simple liquids, not only in their liquid states but also in their interfacial regions. This is partly because the probability of forming a sufficiently large cavity is higher in water than in the LJ fluid, as confirmed by the calculation of the local solubility of the hard-sphere solute. In addition, it is found that variation of the probability of cavity formation with ρcg in water is very similar to that in the LJ solvent if ρcg is scaled with the bulk liquid density.",
keywords = "Adsorption, Hydrophobic, Lennard-Jones, Surface",
author = "K. Abe and Kenichiro Koga",
year = "2014",
doi = "10.1016/j.molliq.2014.02.014",
language = "English",
volume = "200",
pages = "7--11",
journal = "Journal of Molecular Liquids",
issn = "0167-7322",
publisher = "Elsevier",
number = "PA",

}

TY - JOUR

T1 - Local solubility of nonpolar molecules in the liquid-vapor interfaces of water and simple liquids

AU - Abe, K.

AU - Koga, Kenichiro

PY - 2014

Y1 - 2014

N2 - The local solubility Σ of nonpolar molecules at the liquid-vapor interface is examined for model systems of water and simple liquids. For Lennard-Jones (LJ) solutes in model water and those in the LJ solvent, Σ is obtained by the Widom test particle method as a function of the coordinate normal to the interface. In order to examine the effect of the solvent structure on Σ, we compare the dependence of Σ on a reduced coarse-grained density of the solvent ρcg ∗ for water with that for the LJ solvent under the condition that ε/T is common for the two systems, where ε is the LJ energy parameter between solute and solvent molecules and T is the temperature. We found that the solubility Σ of the LJ solute is higher in water than in the LJ solvent at any given ρcg ∗, i.e., structure of water has higher ability to dissolve the nonpolar molecule than that of simple liquids, not only in their liquid states but also in their interfacial regions. This is partly because the probability of forming a sufficiently large cavity is higher in water than in the LJ fluid, as confirmed by the calculation of the local solubility of the hard-sphere solute. In addition, it is found that variation of the probability of cavity formation with ρcg in water is very similar to that in the LJ solvent if ρcg is scaled with the bulk liquid density.

AB - The local solubility Σ of nonpolar molecules at the liquid-vapor interface is examined for model systems of water and simple liquids. For Lennard-Jones (LJ) solutes in model water and those in the LJ solvent, Σ is obtained by the Widom test particle method as a function of the coordinate normal to the interface. In order to examine the effect of the solvent structure on Σ, we compare the dependence of Σ on a reduced coarse-grained density of the solvent ρcg ∗ for water with that for the LJ solvent under the condition that ε/T is common for the two systems, where ε is the LJ energy parameter between solute and solvent molecules and T is the temperature. We found that the solubility Σ of the LJ solute is higher in water than in the LJ solvent at any given ρcg ∗, i.e., structure of water has higher ability to dissolve the nonpolar molecule than that of simple liquids, not only in their liquid states but also in their interfacial regions. This is partly because the probability of forming a sufficiently large cavity is higher in water than in the LJ fluid, as confirmed by the calculation of the local solubility of the hard-sphere solute. In addition, it is found that variation of the probability of cavity formation with ρcg in water is very similar to that in the LJ solvent if ρcg is scaled with the bulk liquid density.

KW - Adsorption

KW - Hydrophobic

KW - Lennard-Jones

KW - Surface

UR - http://www.scopus.com/inward/record.url?scp=84915786080&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84915786080&partnerID=8YFLogxK

U2 - 10.1016/j.molliq.2014.02.014

DO - 10.1016/j.molliq.2014.02.014

M3 - Article

AN - SCOPUS:84915786080

VL - 200

SP - 7

EP - 11

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

IS - PA

ER -