Open AccessDevelopment and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions
Author(s) -
Nabankur Dasgupta,
Chen Chen,
Adri C. T. van Duin
Publication year - 2022
Publication title -
physical chemistry chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.053
H-Index - 239
eISSN - 1463-9084
pISSN - 1463-9076
DOI - 10.1039/d1cp04790f
Subject(s) - reaxff , chemistry , molecular dynamics , aqueous solution , carbonate , inorganic chemistry , metal ions in aqueous solution , hydronium , solvation , ion , chemical physics , thermodynamics , computational chemistry , organic chemistry , physics , interatomic potential
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