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National Academy of Sciences, Proceedings of the National Academy of Sciences, 28(105), p. 9512-9515, 2008

DOI: 10.1073/pnas.0802162105

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Pairwise-additive hydrophobic effect for alkanes in water

Journal article published in 2008 by Jianzhong Wu ORCID, John M. Prausnitz
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Pairwise additivity of the hydrophobic effect is indicated by reliable experimental Henry's constants for a large number of linear and branched low-molecular-weight alkanes in water. Pairwise additivity suggests that the hydrophobic effect is primarily a local phenomenon and that the hydrophobic interaction may be represented by a semiempirical force field. By representing the hydrophobic potential between two methane molecules as a linear function of the overlap volume of the hydration layers, we find that the contact value of the hydrophobic potential (-0.72 kcal/mol) is smaller than that from quantum mechanics simulations (-2.8 kcal/mol) but is close to that from classical molecular dynamics (-0.5 approximately -0.9 kcal/mol).