Analytical 2-Dimensional Model of Nonpolar and Ionic Solvation in Water
| Autor: | Ajeet Kumar Yadav, Tomaz Urbic, Ken A. Dill, Pradipta Bandyopadhyay |
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| Rok vydání: | 2021 |
| Předmět: |
Quantitative Biology::Biomolecules
Ionic radius Materials science 010304 chemical physics Enthalpy Solvation Ionic bonding Radius 010402 general chemistry 01 natural sciences Article 0104 chemical sciences Surfaces Coatings and Films Entropy (classical thermodynamics) Dipole Engineering Chemical physics Physical Sciences Chemical Sciences 0103 physical sciences Materials Chemistry Molecule Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | J Phys Chem B The journal of physical chemistry. B, vol 125, iss 7 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/acs.jpcb.0c10329 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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