A two-dimensional model of water: Solvation of nonpolar solutes

T. Urbi; V. Vlachy; Yu V. Kalyuzhnyi; N. T. Southall; K. A. Dill

doi:10.1063/1.1427307

A two-dimensional model of water: Solvation of nonpolar solutes

T. Urbi
, V. Vlachy
, Yu V. Kalyuzhnyi
, N. T. Southall
, K. A. Dill

Laufer Center for Physical and Quantitative Biology

Stony Brook University

University of Ljubljana
NASU - Institute for Condensed Matter Physics
University of California at San Francisco

Research output: Contribution to journal › Article › peer-review

73 Scopus citations

Abstract

The nonpolar solvation in the Mercedes-Benz (MB) model of water was studied using the Wertheim integral equation theory (IET) and thermodynamic perturbation theory (TPT). Lennard-Jones interactions were balanced by MB model with an orientation-dependence that was intended to mimic hydrogen bonding. The Wetthein approach was found to be more efficient than Monte Carlo simulations. The approach allowed to model the hydrophobic effect in the MB model and quantitatively captured the properties of nonpolar solvation in hot water and cold water.

Original language	English
Pages (from-to)	723-729
Number of pages	7
Journal	Journal of Chemical Physics
Volume	116
Issue number	2
DOIs	https://doi.org/10.1063/1.1427307
State	Published - Jan 8 2002

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10.1063/1.1427307

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abstract = "The nonpolar solvation in the Mercedes-Benz (MB) model of water was studied using the Wertheim integral equation theory (IET) and thermodynamic perturbation theory (TPT). Lennard-Jones interactions were balanced by MB model with an orientation-dependence that was intended to mimic hydrogen bonding. The Wetthein approach was found to be more efficient than Monte Carlo simulations. The approach allowed to model the hydrophobic effect in the MB model and quantitatively captured the properties of nonpolar solvation in hot water and cold water.",

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AU - Dill, K. A.

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AB - The nonpolar solvation in the Mercedes-Benz (MB) model of water was studied using the Wertheim integral equation theory (IET) and thermodynamic perturbation theory (TPT). Lennard-Jones interactions were balanced by MB model with an orientation-dependence that was intended to mimic hydrogen bonding. The Wetthein approach was found to be more efficient than Monte Carlo simulations. The approach allowed to model the hydrophobic effect in the MB model and quantitatively captured the properties of nonpolar solvation in hot water and cold water.

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A two-dimensional model of water: Solvation of nonpolar solutes

Abstract

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