Pairwise-additive hydrophobic effect for alkanes in water.
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).
Wu
Jianzhong
J
Department of Chemical and Environmental Engineering, University of California, Riverside, CA 92521, USA.
Prausnitz
John M
JM
D000473:Alkanes / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008697:Methane / Q000737:chemistry; D008958:Models, Molecular; D008962:Models, Theoretical; D012995:Solubility; D014867:Water / Q000737:chemistry*
D000473:Alkanes; D014867:Water; D008697:Methane