| Форма представления | Статьи в зарубежных журналах и сборниках |
| Год публикации | 2022 |
| Язык | английский |
|
Балакина Марина Юрьевна, автор
|
|
Фоминых Ольга Дмитриевна, автор
Шарипова Анастасия Владимировна, автор
|
| Библиографическое описание на языке оригинала |
O.D. Fominykh, A.V. Sharipova , M.Yu. Balakina. Molecular modeling of methacrylic composite materials doped with nonlinear optical azochromophores with various acceptor fragments. Comp. Mater. Science 201 (2022) 110909 https://doi.org/10.1016/j.commatsci.2021.110909 |
| Аннотация |
Computational Materials Science |
| Ключевые слова |
Azochromophores, Noncovalent interactions, Hydrogen bonding,
Molecular modeling
(co)methacrylic polymers |
| Название журнала |
Computational Materials Science
|
| URL |
https://doi.org/10.1016/j.commatsci.2021.110909 |
| Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на эту карточку |
https://repository.kpfu.ru/?p_id=266986 |
| Файлы ресурса | |
|
|
Полная запись метаданных  |
| Поле DC |
Значение |
Язык |
| dc.contributor.author |
Балакина Марина Юрьевна |
ru_RU |
| dc.contributor.author |
Фоминых Ольга Дмитриевна |
ru_RU |
| dc.contributor.author |
Шарипова Анастасия Владимировна |
ru_RU |
| dc.date.accessioned |
2022-01-01T00:00:00Z |
ru_RU |
| dc.date.available |
2022-01-01T00:00:00Z |
ru_RU |
| dc.date.issued |
2022 |
ru_RU |
| dc.identifier.citation |
O.D. Fominykh, A.V. Sharipova , M.Yu. Balakina. Molecular modeling of methacrylic composite materials doped with nonlinear optical azochromophores with various acceptor fragments. Comp. Mater. Science 201 (2022) 110909 https://doi.org/10.1016/j.commatsci.2021.110909 |
ru_RU |
| dc.identifier.uri |
https://repository.kpfu.ru/?p_id=266986 |
ru_RU |
| dc.description.abstract |
Computational Materials Science |
ru_RU |
| dc.description.abstract |
he methacrylate-based composite polymer materials with various weight content of azochromophores-guests –
aminoazobenzenes with various acceptor moieties: AAB-NO2, AAB-DCV, AAB-TCV, and AAB-TCP, – are studied
by atomistic modeling. Polymer matrices are PMMA, copolymer of methyl methacrylate and methacrylic acid,
MMA-MAA, and copolymer MMA-MAZ, MAZ unit containing azochromophore, covalently attached to the side
chain via spacer. The realization of various non-covalent interactions (hydrogen and π-π interactions) is
considered, special emphasis is given to the role of chromophore structure and polymer matrix nature.
It is shown that rather uniform distribution of chromophores in composite materials is retained even at 30 wt%
content. In all composites with chromophore content growth both the number of non-covalently bound chro
mophores and the proportion of chromophores bound inter se increase, while the proportion of chromophores,
bound with polymer matrix, decreases.
The number of hydrogen bonds (HBs) between chromophores-guests is determined mostly by the nature of the
acceptor group of the chromophore, maximum number of HBs being formed by AAB-TCP. The MMA-MAA matrix
allows realization of greater number of inter-chain HBs compared to MMA-MAZ matrix, while such bonds are
absent in PMMA.
Azochromophores in MAZ units of MMA-MAZ matrix form π-π-stacking structures with mostly codirected
chromophore dipole moments, besides AAB-TCV guests form such stacking structures with host matrix chro
mophores. Chromophores in MAZ units more easily interact with guests than with each other via π-π stacking.
The studied matrices could be considered promising to be used as hosts at developing composite materials with
quadratic nonlinear optical response. |
ru_RU |
| dc.language.iso |
ru |
ru_RU |
| dc.subject |
Azochromophores |
ru_RU |
| dc.subject |
Noncovalent interactions |
ru_RU |
| dc.subject |
Hydrogen bonding |
ru_RU |
| dc.subject |
Molecular modeling
(co)methacrylic polymers |
ru_RU |
| dc.title |
Molecular modeling of methacrylic composite materials doped with
nonlinear optical azochromophores with various acceptor fragments |
ru_RU |
| dc.type |
Статьи в зарубежных журналах и сборниках |
ru_RU |
|
EN 
中文 
ES 
Карта сайта
