Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules
نویسندگان
چکیده
منابع مشابه
Ionic force field optimization based on single-ion and ion-pair solvation properties: going beyond standard mixing rules.
Using molecular dynamics (MD) simulations in conjunction with the SPC/E water model, we optimize ionic force-field parameters for seven different halide and alkali ions, considering a total of eight ion-pairs. Our strategy is based on simultaneous optimizing single-ion and ion-pair properties, i.e., we first fix ion-water parameters based on single-ion solvation free energies, and in a second s...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3693330