Аннотация:
Molecular interactions in the quaternary fluid system acetic acid–n-propanol–n-propyl acetate–water were analyzed by classical and ab initio molecular dynamics methods. It was shown that ab initio molecular dynamics simulation can reproduce the molecular mobility tendency and structural features of a multicomponent system without empirical parameters.
Ключевые слова:
quaternary fluid system, classical molecular dynamics, ab initio molecular dynamics, intermolecular interactions, n-propyl acetate.
Образец цитирования:
A. M. Toikka, A. V. Petrov, “Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics”, Mendeleev Commun., 33:3 (2023), 413–415
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc413
https://www.mathnet.ru/rus/mendc/v33/i3/p413
Эта публикация цитируется в следующих 3 статьяx:
K. B. Tereshkina, E. V. Tereshkin, V. V. Kovalenko, Yu. F. Krupyanskii, N. G. Loiko, Mendeleev Commun., 35:2 (2025), 148–151
A. M. Toikka, A. V. Petrov, “Alternativeness of ester synthesis reaction mechanism: a case study of propyl acetate”, Mendeleev Commun., 34:1 (2024), 134–136