In order to make modelling of aqueous electrolytes more accurate, we explore the recently suggested approach for effectively accounting for electronic polarization effects using ionic charge rescaling. Based on this approach we develop a new and accurate parametrization of monovalent and, in particular, divalent relevant ions. Comparison to neutron scattering and ab initio molecular dynamics simulations demonstrates that the charge scaling approach allows for an accurate description of concentrated aqueous salt solutions including divalent ions (which are hard to describe accurately within non-polarizable force fields due to strong electronic polarization effects). The present approach should thus find broad use in efficient and accurate modelling of polyvalent ions in aqueous environments, such as those encountered in biological and technological applications.

Charge scaling as a "free lunch" approach to electronic polarization in modelling aqueous electrolytes

2019 Spring National Meeting

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