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

A M Toikka 1
A M Toikka
, 
Andrey Vitalievich Petrov 1
Andrey Vitalievich Petrov
1 St. Petersburg State University, St. Petersburg, Russian Federation
10.1016/j.mencom.2023.04.036
Published 2023-04-13
Communication , Volume 33, Issue 3, 413-415
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Toikka A. M., Petrov A. V. Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics // Mendeleev Communications. 2023. Vol. 33. No. 3. pp. 413-415.
GOST all authors (up to 50) Copy
Toikka A. M., Petrov A. V. Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics // Mendeleev Communications. 2023. Vol. 33. No. 3. pp. 413-415.
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TY - JOUR
DO - 10.1016/j.mencom.2023.04.036
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.04.036
TI - Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics
T2 - Mendeleev Communications
AU - Toikka, A M
AU - Petrov, Andrey Vitalievich
PY - 2023
DA - 2023/04/13
PB - Mendeleev Communications
SP - 413-415
IS - 3
VL - 33
ER -
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@article{2023_Toikka,
author = {A M Toikka and Andrey Vitalievich Petrov},
title = {Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics},
journal = {Mendeleev Communications},
year = {2023},
volume = {33},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.04.036},
number = {3},
pages = {413--415},
doi = {10.1016/j.mencom.2023.04.036}
}
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Toikka, A. M., and Andrey Vitalievich Petrov. “Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics.” Mendeleev Communications, vol. 33, no. 3, Apr. 2023, pp. 413-415. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.04.036.

Keywords

ab initio molecular dynamics
classical molecular dynamics
intermolecular interactions
n-propyl acetate.
quaternary fluid system

Abstract

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.

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