Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics

被引：2
|
作者：
Toikka, Alexander M. [1 ]
Petrov, Andrey V. [1 ]
机构：
[1] St Petersburg State Univ, Inst Chem, St Petersburg 199034, Russia
来源：
MENDELEEV COMMUNICATIONS | 2023年 / 33卷 / 03期
基金：
俄罗斯科学基金会;
关键词：
quaternary fluid system; classical molecular dynamics; ab initio molecular dynamics; intermolecular interactions; n-propyl acetate; LIQUID EQUILIBRIUM; SOLUBILITY; WATER; SIMULATIONS;
D O I：
10.1016/j.mencom.2023.04.036
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：413 / 415
页数：3
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