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Title: The Dewetting Transition and The Hydrophobic Effect.

Abstract

The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. A molecular-level description of the behavior of water in hydrophobic spaces is presented in terms of the coupled effects of solute size and atomic solute-solvent interactions. For model solutes with surface areas near those of protein contacts, we identify three different regions of solute-water interaction to be associated with three distinctly different structural characteristics of water in the intersolute region: dry, oscillating, and wet. A first orderlike phase transition is confirmed from the wet to dry state bridged by a narrow region with liquid-vapor oscillations in the intersolute region as the strength of the solute-water attractive dispersion interaction decreases. We demonstrate that the recent idea that cavitation in the intersolute region of nanoscopic solutes is preceded by the formation of a vapor layer around an individual solute is not the general case. The appearance of density waves pulled up around and outside of a nanoscopic plate occurs at lower interaction strengths than are required to obtain a wet state betweenmore » such plates. We further show that chemically reasonable estimates of the interaction strength lead to a microscopically wet state and a hydrophobic interaction characterized by traps and barriers to association and not by vacuum induced collapse.« less

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1012311
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of the American Chemical Society, 129(15):4847-4852; Journal Volume: 129; Journal Issue: 15
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CAVITATION; OSCILLATIONS; PLATES; PROTEINS; SOLUTES; SURFACE AREA; WATER; Environmental Molecular Sciences Laboratory

Citation Formats

Choudhury, Niharendu, and Pettitt, Bernard M. The Dewetting Transition and The Hydrophobic Effect.. United States: N. p., 2007. Web. doi:10.1021/ja069242a.
Choudhury, Niharendu, & Pettitt, Bernard M. The Dewetting Transition and The Hydrophobic Effect.. United States. doi:10.1021/ja069242a.
Choudhury, Niharendu, and Pettitt, Bernard M. Tue . "The Dewetting Transition and The Hydrophobic Effect.". United States. doi:10.1021/ja069242a.
@article{osti_1012311,
title = {The Dewetting Transition and The Hydrophobic Effect.},
author = {Choudhury, Niharendu and Pettitt, Bernard M.},
abstractNote = {The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. A molecular-level description of the behavior of water in hydrophobic spaces is presented in terms of the coupled effects of solute size and atomic solute-solvent interactions. For model solutes with surface areas near those of protein contacts, we identify three different regions of solute-water interaction to be associated with three distinctly different structural characteristics of water in the intersolute region: dry, oscillating, and wet. A first orderlike phase transition is confirmed from the wet to dry state bridged by a narrow region with liquid-vapor oscillations in the intersolute region as the strength of the solute-water attractive dispersion interaction decreases. We demonstrate that the recent idea that cavitation in the intersolute region of nanoscopic solutes is preceded by the formation of a vapor layer around an individual solute is not the general case. The appearance of density waves pulled up around and outside of a nanoscopic plate occurs at lower interaction strengths than are required to obtain a wet state between such plates. We further show that chemically reasonable estimates of the interaction strength lead to a microscopically wet state and a hydrophobic interaction characterized by traps and barriers to association and not by vacuum induced collapse.},
doi = {10.1021/ja069242a},
journal = {Journal of the American Chemical Society, 129(15):4847-4852},
number = 15,
volume = 129,
place = {United States},
year = {Tue Mar 27 00:00:00 EDT 2007},
month = {Tue Mar 27 00:00:00 EDT 2007}
}