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Crustwater: Modeling Hydrophobic Solvation.

ABSTRACT: We describe Crustwater, a statistical mechanical model of nonpolar solvation in water. It treats bulk water using the Cage Water model and introduces a crust, i.e., a solvation shell of coordinated partially structured waters. Crustwater is analytical and fast to compute. We compute here solvation vs temperature over the liquid range, and vs pressure and solute size. Its thermal predictions are as accurate as much more costly explicit models such as TIP4P/2005. This modeling gives new insights into the hydrophobic effect: (1) that oil-water insolubility in cold water is due to solute-water (SW) translational entropy and not water-water (WW) orientations, even while hot water is dominated by WW cage breaking, and (2) that a size transition at the Angstrom scale, not the nanometer scale, takes place as previously predicted.

SUBMITTER: Yadav AK

PROVIDER: S-EPMC9393863 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Crustwater: Modeling Hydrophobic Solvation.

Yadav Ajeet Kumar AK Bandyopadhyay Pradipta P Coutsias Evangelos A EA Dill Ken A KA

The journal of physical chemistry. B 20220804 32

We describe Crustwater, a statistical mechanical model of nonpolar solvation in water. It treats bulk water using the Cage Water model and introduces a <i>crust</i>, i.e., a solvation shell of coordinated partially structured waters. Crustwater is analytical and fast to compute. We compute here solvation vs temperature over the liquid range, and vs pressure and solute size. Its thermal predictions are as accurate as much more costly explicit models such as TIP4P/2005. This modeling gives new ins ...[more]

PMID: 35926838

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