title: Accurate description of calcium solvation in concentrated aqueous solutions.
abstract: Calcium is one of the biologically most important ions; however, its accurate description by classical molecular dynamics simulations is complicated by strong electrostatic and polarization interactions with surroundings due to its divalent nature. Here, we explore the recently suggested approach for effectively accounting for polarization effects via ionic charge rescaling and develop a new and accurate parametrization of the calcium dication. Comparison to neutron scattering and viscosity measurements demonstrates that our model allows for an accurate description of concentrated aqueous calcium chloride solutions. The present model should find broad use in efficient and accurate modeling of calcium in aqueous environments, such as those encountered in biological and technological applications.
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , Flemingovo nam. 2, 16610 Prague 6, Czech Republic.
authors.forename: Miriam
authors.initials: M
authors.lastname: Kohagen
authors.forename: Philip E
authors.initials: PE
authors.lastname: Mason
authors.forename: Pavel
authors.initials: P
authors.lastname: Jungwirth
mesh_terms: D002118:Calcium / Q000737:chemistry*; D009502:Neutrons; D012542:Scattering, Radiation; D012995:Solubility; D012996:Solutions; D014783:Viscosity
chemical_list: D012996:Solutions; D002118:Calcium