A transferable force-field for alkali metal nitrates
نویسندگان
چکیده
Abstract We present a new rigid-ion force-field for the alkali metal nitrates that is suitable simulating solution chemistry, crystallisation and polymorphism. show it gives good representation of crystal structures, lattice energies, elastic dielectric properties these compounds over wide range temperatures. Since all are fitted together using common model nitrate anion, also solid solutions. use popular Joung Cheatham interactions cations with water obtain interaction ion by fitting to hydrate.
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ژورنال
عنوان ژورنال: Journal of physics communications
سال: 2022
ISSN: ['2399-6528']
DOI: https://doi.org/10.1088/2399-6528/ac6e2b