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Local Structure of Atactic Polystyrene Investigated by Molecular Dynamics Method. / Комолкин, Андрей Владимирович; Полушин, Сергей Георгиевич; Рогожин, Вячеслав Борисович; Лезова, Александра Андреевна; Полушина, Галина Евгеньевна; Силантьева, Ирина Александровна.

в: WSEAS Transactions on Systems, Том 23, 02.02.2024, стр. 82-88.

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

Harvard

Комолкин, АВ, Полушин, СГ, Рогожин, ВБ, Лезова, АА, Полушина, ГЕ & Силантьева, ИА 2024, 'Local Structure of Atactic Polystyrene Investigated by Molecular Dynamics Method', WSEAS Transactions on Systems, Том. 23, стр. 82-88. https://doi.org/10.37394/23202.2024.23.9

APA

Комолкин, А. В., Полушин, С. Г., Рогожин, В. Б., Лезова, А. А., Полушина, Г. Е., & Силантьева, И. А. (2024). Local Structure of Atactic Polystyrene Investigated by Molecular Dynamics Method. WSEAS Transactions on Systems, 23, 82-88. https://doi.org/10.37394/23202.2024.23.9

Vancouver

Комолкин АВ, Полушин СГ, Рогожин ВБ, Лезова АА, Полушина ГЕ, Силантьева ИА. Local Structure of Atactic Polystyrene Investigated by Molecular Dynamics Method. WSEAS Transactions on Systems. 2024 Февр. 2;23:82-88. https://doi.org/10.37394/23202.2024.23.9

Author

Комолкин, Андрей Владимирович ; Полушин, Сергей Георгиевич ; Рогожин, Вячеслав Борисович ; Лезова, Александра Андреевна ; Полушина, Галина Евгеньевна ; Силантьева, Ирина Александровна. / Local Structure of Atactic Polystyrene Investigated by Molecular Dynamics Method. в: WSEAS Transactions on Systems. 2024 ; Том 23. стр. 82-88.

BibTeX

@article{ae9400a359b24015ba1554e2c474f338,
title = "Local Structure of Atactic Polystyrene Investigated by Molecular Dynamics Method",
abstract = "Molecular dynamics computer simulation of three substances ethylbenzene (EB), pentastyrene (PS-5), and polystyrene-25 (PS-25) was performed to investigate the local order of the phenyl rings in monomers and side-chain polymers. Monomer molecules (EB) tend to be in T-configuration, which corresponds to isotropic local structure. Phenyl rings in chained molecules PS-5 and PS-25 partly cooperate in both parallel-displaced and “sandwich” configuration with π–π stacking. These configurations are locally anisotropic and lead to the increasing of Kerr constant K. Analysis of the local structure was performed by calculating the cylindrical distribution function.",
keywords = "Молекулярно-динамическое моделирование, гребнеобразный полимер, фенильные кольца, локальная структура, molecular dynamics simulation, comb polymer, local structure, pi-pi conjugation, phenyl rings",
author = "Комолкин, {Андрей Владимирович} and Полушин, {Сергей Георгиевич} and Рогожин, {Вячеслав Борисович} and Лезова, {Александра Андреевна} and Полушина, {Галина Евгеньевна} and Силантьева, {Ирина Александровна}",
year = "2024",
month = feb,
day = "2",
doi = "10.37394/23202.2024.23.9",
language = "English",
volume = "23",
pages = "82--88",
journal = "WSEAS Transactions on Systems",
issn = "1109-2777",
publisher = "WORLD SCIENTIFIC PUBL CO PTE LTD",

}

RIS

TY - JOUR

T1 - Local Structure of Atactic Polystyrene Investigated by Molecular Dynamics Method

AU - Комолкин, Андрей Владимирович

AU - Полушин, Сергей Георгиевич

AU - Рогожин, Вячеслав Борисович

AU - Лезова, Александра Андреевна

AU - Полушина, Галина Евгеньевна

AU - Силантьева, Ирина Александровна

PY - 2024/2/2

Y1 - 2024/2/2

N2 - Molecular dynamics computer simulation of three substances ethylbenzene (EB), pentastyrene (PS-5), and polystyrene-25 (PS-25) was performed to investigate the local order of the phenyl rings in monomers and side-chain polymers. Monomer molecules (EB) tend to be in T-configuration, which corresponds to isotropic local structure. Phenyl rings in chained molecules PS-5 and PS-25 partly cooperate in both parallel-displaced and “sandwich” configuration with π–π stacking. These configurations are locally anisotropic and lead to the increasing of Kerr constant K. Analysis of the local structure was performed by calculating the cylindrical distribution function.

AB - Molecular dynamics computer simulation of three substances ethylbenzene (EB), pentastyrene (PS-5), and polystyrene-25 (PS-25) was performed to investigate the local order of the phenyl rings in monomers and side-chain polymers. Monomer molecules (EB) tend to be in T-configuration, which corresponds to isotropic local structure. Phenyl rings in chained molecules PS-5 and PS-25 partly cooperate in both parallel-displaced and “sandwich” configuration with π–π stacking. These configurations are locally anisotropic and lead to the increasing of Kerr constant K. Analysis of the local structure was performed by calculating the cylindrical distribution function.

KW - Молекулярно-динамическое моделирование

KW - гребнеобразный полимер

KW - фенильные кольца

KW - локальная структура

KW - molecular dynamics simulation

KW - comb polymer

KW - local structure

KW - pi-pi conjugation

KW - phenyl rings

UR - https://www.mendeley.com/catalogue/20395b4f-8a83-3ded-a77e-710eda457fe8/

U2 - 10.37394/23202.2024.23.9

DO - 10.37394/23202.2024.23.9

M3 - Article

VL - 23

SP - 82

EP - 88

JO - WSEAS Transactions on Systems

JF - WSEAS Transactions on Systems

SN - 1109-2777

ER -

ID: 116837370