Open AccessReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures
Author(s) -
Mert Y. Sengul,
Clive A. Randall,
Adri C. T. van Duin
Publication year - 2018
Publication title -
journal of chemical physics online/the journal of chemical physics/journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.5025932
Subject(s) - acetic acid , chemistry , molecular dynamics , reaxff , dissociation (chemistry) , molecule , intermolecular force , dimer , interaction energy , chemical physics , computational chemistry , organic chemistry , interatomic potential