Molecular Dynamics Simulation of Structural Features and Ionic Mobility of [N(CnH2n+1)4]BF4 Organic Salts (n = 2, 4)

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Molecular Dynamics Simulation of Structural Features and Ionic Mobility of [N(CnH2n+1)4]BF4 Organic Salts (n = 2, 4). / Gainutdinov, I. I.; Uvarov, N. F.; Dong, M.

в: Journal of Structural Chemistry, Том 64, № 11, 11.2023, стр. 2148-2156.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{27ae82f6d9a0439abeeb82b189dd20ad,

title = "Molecular Dynamics Simulation of Structural Features and Ionic Mobility of [N(CnH2n+1)4]BF4 Organic Salts (n = 2, 4)",

abstract = "Organic salts tetrabutylammonium borofluorate and tetraethylammonium borofluorate are simulated by molecular dynamics as pure forms and as part of a composite with α-Al2O3 limited by the (110) plane. The obtained characteristic freezing points and structural change points agree with experimental data. In the composite, the amorphous organic salt transforms into a partially ordered state with a layered structure formed by contact interactions between the oxide and the salt.",

keywords = "atomic mobility, composites, ionic salts, molecular dynamics, oxides, structure",

author = "Gainutdinov, {I. I.} and Uvarov, {N. F.} and M. Dong",

note = "This work was funded by the Russian Science Foundation (project No. 20-13-00302) using the equipment of the Siberian Supercomputing Centre of ICMMG SB RAS. Публикация для корректировки.",

year = "2023",

month = nov,

doi = "10.1134/S0022476623110124",

language = "English",

volume = "64",

pages = "2148--2156",

journal = "Journal of Structural Chemistry",

issn = "0022-4766",

publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",

number = "11",

}

RIS

TY - JOUR

T1 - Molecular Dynamics Simulation of Structural Features and Ionic Mobility of [N(CnH2n+1)4]BF4 Organic Salts (n = 2, 4)

AU - Gainutdinov, I. I.

AU - Uvarov, N. F.

AU - Dong, M.

N1 - This work was funded by the Russian Science Foundation (project No. 20-13-00302) using the equipment of the Siberian Supercomputing Centre of ICMMG SB RAS. Публикация для корректировки.

PY - 2023/11

Y1 - 2023/11

N2 - Organic salts tetrabutylammonium borofluorate and tetraethylammonium borofluorate are simulated by molecular dynamics as pure forms and as part of a composite with α-Al2O3 limited by the (110) plane. The obtained characteristic freezing points and structural change points agree with experimental data. In the composite, the amorphous organic salt transforms into a partially ordered state with a layered structure formed by contact interactions between the oxide and the salt.

AB - Organic salts tetrabutylammonium borofluorate and tetraethylammonium borofluorate are simulated by molecular dynamics as pure forms and as part of a composite with α-Al2O3 limited by the (110) plane. The obtained characteristic freezing points and structural change points agree with experimental data. In the composite, the amorphous organic salt transforms into a partially ordered state with a layered structure formed by contact interactions between the oxide and the salt.

KW - atomic mobility

KW - composites

KW - ionic salts

KW - molecular dynamics

KW - oxides

KW - structure

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85178210457&origin=inward&txGid=9bcb83a65ea0dc29180cc4496011df3b

UR - https://elibrary.ru/item.asp?id=54889887

UR - https://www.mendeley.com/catalogue/28504eaf-adc7-3cf6-a5fb-03704af4ad80/

U2 - 10.1134/S0022476623110124

DO - 10.1134/S0022476623110124

M3 - Article

VL - 64

SP - 2148

EP - 2156

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 11

ER -

ID: 59546892