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Analytical 2-Dimensional Model of Nonpolar and Ionic Solvation in Water.

ABSTRACT: A goal in computational chemistry is computing hydration free energies of nonpolar and charged solutes accurately, but with much greater computational speeds than in today's explicit-water simulations. Here, we take one step in that direction: a simple model of solvating waters that is analytical and thus essentially instantaneous to compute. Each water molecule is a 2-dimensional dipolar hydrogen-bonding disk that interacts around small circular solutes with different nonpolar and charge interactions. The model gives good qualitative agreement with experiments. As a function of the solute radius, it gives the solvation free energy, enthalpy and entropy as a function of temperature for the inert gas series Ne, Ar, Kr, and Xe. For anions and cations, it captures relatively well the trends versus ion radius. This approach should be readily generalizable to three dimensions.

SUBMITTER: Yadav AK

PROVIDER: S-EPMC7958497 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Analytical 2-Dimensional Model of Nonpolar and Ionic Solvation in Water.

Yadav Ajeet Kumar AK Bandyopadhyay Pradipta P Urbic Tomaz T Dill Ken A KA

The journal of physical chemistry. B 20210204 7

A goal in computational chemistry is computing hydration free energies of nonpolar and charged solutes accurately, but with much greater computational speeds than in today's explicit-water simulations. Here, we take one step in that direction: a simple model of solvating waters that is analytical and thus essentially instantaneous to compute. Each water molecule is a 2-dimensional dipolar hydrogen-bonding disk that interacts around small circular solutes with different nonpolar and charge intera ...[more]

PMID: 33539097

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