The Origins of Hydration Forces:  Monte Carlo Simulations and Density Functional Theory

The force between two infinite planar surfaces, interacting with the intervening solvent via a short-range exponentially decaying attraction and a soft repulsion, has been calculated using Monte Carlo simulations and density functional theory. In the former case, the intervening liquid is chosen to...

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Bibliographic Details
Published in:Langmuir 1997-10, Vol.13 (20), p.5459-5464
Main Authors: Forsman, Jan, Woodward, Clifford E, Jönsson, Bo
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Solid-liquid interface
Surface physical chemistry
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Summary:The force between two infinite planar surfaces, interacting with the intervening solvent via a short-range exponentially decaying attraction and a soft repulsion, has been calculated using Monte Carlo simulations and density functional theory. In the former case, the intervening liquid is chosen to mimic water, whereas the density functional calculations has been applied to a nonpolar liquid. It was found that the most important feature of the surface−solvent potential, in terms of how it governs the solvation force, was its range. When the decay length was larger than about half a molecular diameter, a strong repulsion was found at short separations (
ISSN:0743-7463
1520-5827
DOI:10.1021/la9703813