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Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics. / Toikka, Alexander; Petrov, Andrey.

In: Mendeleev Communications, Vol. 33, No. 3, 01.05.2023, p. 413-415.

Research output: Contribution to journal › Article › peer-review

Harvard

Toikka, A & Petrov, A 2023, 'Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics', Mendeleev Communications, vol. 33, no. 3, pp. 413-415. https://doi.org/10.1016/j.mencom.2023.04.036

APA

Toikka, A., & Petrov, A. (2023). Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics. Mendeleev Communications, 33(3), 413-415. https://doi.org/10.1016/j.mencom.2023.04.036

Vancouver

Toikka A, Petrov A. Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics. Mendeleev Communications. 2023 May 1;33(3):413-415. https://doi.org/10.1016/j.mencom.2023.04.036

Author

Toikka, Alexander ; Petrov, Andrey. / Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics. In: Mendeleev Communications. 2023 ; Vol. 33, No. 3. pp. 413-415.

BibTeX

@article{d812a4bf26fd4d1d92eac2d6a45cf40a,
title = "Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics",
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.",
keywords = "ab initio molecular dynamics, classical molecular dynamics, intermolecular interactions, n-propyl acetate, quaternary fluid system",
author = "Alexander Toikka and Andrey Petrov",
year = "2023",
month = may,
day = "1",
doi = "10.1016/j.mencom.2023.04.036",
language = "English",
volume = "33",
pages = "413--415",
journal = "Mendeleev Communications",
issn = "0959-9436",
publisher = "Elsevier",
number = "3",

}

RIS

TY - JOUR

T1 - Comparative analysis of molecular interactions in quaternary fluid system performed by classical and ab initio molecular dynamics

AU - Toikka, Alexander

AU - Petrov, Andrey

PY - 2023/5/1

Y1 - 2023/5/1

N2 - 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.

AB - 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.

KW - ab initio molecular dynamics

KW - classical molecular dynamics

KW - intermolecular interactions

KW - n-propyl acetate

KW - quaternary fluid system

UR - https://www.mendeley.com/catalogue/01fd3f9c-91ba-3980-b223-00dd28f603b8/

U2 - 10.1016/j.mencom.2023.04.036

DO - 10.1016/j.mencom.2023.04.036

M3 - Article

VL - 33

SP - 413

EP - 415

JO - Mendeleev Communications

JF - Mendeleev Communications

SN - 0959-9436

IS - 3

ER -

ID: 113631562