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 v

SUBMITTER: Yadav AK 

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

REPOSITORIES: biostudies-literature