Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties
نویسندگان
چکیده
منابع مشابه
Force fields for divalent cations based on single-ion and ion-pair properties.
We develop force field parameters for the divalent cations Mg(2+), Ca(2+), Sr(2+), and Ba(2+) for molecular dynamics simulations with the simple point charge-extended (SPC/E) water model. We follow an approach introduced recently for the optimization of monovalent ions, based on the simultaneous optimization of single-ion and ion-pair properties. We consider the solvation free energy of the div...
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Thermodynamic and kinetic properties of metal ions in aqueous solution
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5017694