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Simplified continuum solvent model with a smooth cavity based on volumetric data

 
: Held, A.; Walter, M.

:
Preprint urn:nbn:de:0011-n-3196005 (672 KByte PDF)
MD5 Fingerprint: 22254421380403ecd4fb4791c1735afa
Copyright AIP
Created on: 18.4.2019


The Journal of chemical physics 141 (2014), No.17, Art. 174108, 13 pp.
ISSN: 0021-9606
English
Journal Article, Electronic Publication
Fraunhofer IWM ()
solvents; gibbs free energy; cavitation; partical distribution functions; Poisson´s equation

Abstract
We present a continuum solvent model (CSM) with a smooth cavity for the application in grid-based electronic structure methods. The cavity is identified with the inherently smooth distribution function of a binary mixture at infinite dilution. We obtain a cavity model based on atomic van der Waals radii and one free parameter controlling the overall size. This single parameter is sufficient to adequately reproduce experimental partial molar volumes. The CSM based on this cavity is of similar accuracy in the prediction of aqueous solvation Gibbs energies of small neutral molecules and ions as other CSMs with a smooth cavity. We apply the model to systems in non-aqueous solution, i.e., spiropyran/merocyanin energetics, a proton transfer reaction in dimethyl sulfoxide, and the electrostatic screening of charged gold clusters in an ionic liquid.

: http://publica.fraunhofer.de/documents/N-319600.html