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Title: Molecular dynamics study of water-benzene interactions at the liquid/vapor interface of water

Abstract

The free energy profile of the transport of a benzene molecule across the liquid/vapor interface of water was investigated using molecular dynamics techniques. A large free energy minimum was found near the Gibbs dividing surface. At this free energy minimum, which is an indication of surface activity, the benzene molecule lies parallel to the surface and has an adsorption free energy of about {minus}4 kcal/mol. In addition, there is a free energy barrier to passage from the bulk solution to the surface-adsorbed site. The hydration free energy estimated from the difference between gas-phase and liquid-phase free energies is about {minus}0.1 {+-} 0.4 kcal/mol, a value that agrees well with the corresponding experimental measurement of {minus}0.767 kcal/mol. The results described in this paper demonstrate the validity of their approach, as well as the quality of their potential energy surfaces.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US)
Sponsoring Org.:
USDOE
OSTI Identifier:
20075917
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical
Additional Journal Information:
Journal Volume: 104; Journal Issue: 18; Other Information: PBD: 11 May 2000; Journal ID: ISSN 1089-5647
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; WATER; BENZENE; MOLECULAR DYNAMICS METHOD; INTERACTIONS; LIQUIDS; VAPORS; INTERFACES

Citation Formats

Dang, L.X., and Feller, D. Molecular dynamics study of water-benzene interactions at the liquid/vapor interface of water. United States: N. p., 2000. Web. doi:10.1021/jp000054v.
Dang, L.X., & Feller, D. Molecular dynamics study of water-benzene interactions at the liquid/vapor interface of water. United States. doi:10.1021/jp000054v.
Dang, L.X., and Feller, D. Thu . "Molecular dynamics study of water-benzene interactions at the liquid/vapor interface of water". United States. doi:10.1021/jp000054v.
@article{osti_20075917,
title = {Molecular dynamics study of water-benzene interactions at the liquid/vapor interface of water},
author = {Dang, L.X. and Feller, D.},
abstractNote = {The free energy profile of the transport of a benzene molecule across the liquid/vapor interface of water was investigated using molecular dynamics techniques. A large free energy minimum was found near the Gibbs dividing surface. At this free energy minimum, which is an indication of surface activity, the benzene molecule lies parallel to the surface and has an adsorption free energy of about {minus}4 kcal/mol. In addition, there is a free energy barrier to passage from the bulk solution to the surface-adsorbed site. The hydration free energy estimated from the difference between gas-phase and liquid-phase free energies is about {minus}0.1 {+-} 0.4 kcal/mol, a value that agrees well with the corresponding experimental measurement of {minus}0.767 kcal/mol. The results described in this paper demonstrate the validity of their approach, as well as the quality of their potential energy surfaces.},
doi = {10.1021/jp000054v},
journal = {Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical},
issn = {1089-5647},
number = 18,
volume = 104,
place = {United States},
year = {2000},
month = {5}
}