Solvent-averaged potentials for alkali-, earth alkali-, and alkylammonium halide aqueous solutions
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 23, 234508- p.Article in journal (Refereed) Published
We derive effective, solvent-free ion-ion potentials for alkali-, earth alkali-, and alkylammonium halide aqueous solutions. The implicit solvent potentials are parametrized to reproduce experimental osmotic coefficients. The modeling approach minimizes the amount of input required from atomistic (force field) models, which usually predict large variations in the effective ion-ion potentials at short distances. For the smaller ion species, the reported potentials are composed of a Coulomb and a Weeks-Chandler-Andersen term. For larger ions, we find that an additional, attractive potential is required at the contact minimum, which is related to solvent degrees of freedom that are usually not accounted for in standard electrostatics models. The reported potentials provide a simple and accurate force field for use in molecular dynamics and Monte Carlo simulations of (poly-)electrolyte systems.
Place, publisher, year, edition, pages
2007. Vol. 127, no 23, 234508- p.
Electrolytes, Electrostatics, Ions, Molecular dynamics, Monte Carlo methods, Solvents
IdentifiersURN: urn:nbn:se:kth:diva-82982DOI: 10.1063/1.2812547ISI: 000251908500034PubMedID: 18154401OAI: oai:DiVA.org:kth-82982DiVA: diva2:498639
QC 201202282012-02-122012-02-122012-02-28Bibliographically approved