| Форма представления | Статьи в зарубежных журналах и сборниках |
| Год публикации | 2025 |
| Язык | русский |
|
Балакина Марина Юрьевна, автор
|
|
Фоминых Ольга Дмитриевна, автор
Шарипова Анастасия Владимировна, автор
|
| Библиографическое описание на языке оригинала |
Olga D. Fominykh *, Anastasiya V. Sharipova , Marina Yu. Balakina. Journal of Molecular Liquids 407 (2024) 125224 |
| Аннотация |
The effect of applied electric field strength on the chromophore alignment in composite PMMA-based material is
studied by atomistic modeling. Polymer material of real density (1.07 g/cm3), established in the course of
modeling using NPT protocol, is considered along with model materials with reduced density (0.6 and 0.9 g/
cm3), applied fields ranging from 100 to 1000 V/μm. Glass transition temperature, at which materials simulation
was performed, was estimated in the course of multistage simulation. Simulation was performed with OPLS3e
force field. Both centric, 〈P2〉, and acentric, 〈cos3Θ〉, chromophores order parameters were estimated. For the
polymer material with high density, ρ = 1.07 g/cm3, the value of the order parameter 〈cos3Θ〉grows from 0.25 to
0.30 for field strength varying from 300 to 1000 V/μm; the values of 〈P2〉for chromophores are in agreement
with the results of measurements by UV–vis spectroscopy. The obtained values of order parameters (both 〈P2
(ch)〉and 〈cos3Θ〉for model materials with decreased density (0.6 and 0.9 g/cm3) are quite close to each other
and seem to be overestimated compared to the values for the material with high density; this observation is in
agreement with calculated values of free volume in the composite. The applied approach may provide guidelines
for the elaboration of optimal poling protocols used at the development of composite polymer materials with
quadratic nonlinear optical properties, containing quinoxaline chromophores-guests possessing high dipole
moments (more than 20 D). |
| Ключевые слова |
Atomistic modeling
Quinoxaline chromophore orientation
Composite polymer material
Applied electric field
Acentric order parameter |
| Название журнала |
Journal of Molecular Liquids
|
| URL |
https://doi.org/10.1016/j.molliq.2024.125224 |
| Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на эту карточку |
https://repository.kpfu.ru/?p_id=321671 |
| 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 |
2025-01-01T00:00:00Z |
ru_RU |
| dc.date.available |
2025-01-01T00:00:00Z |
ru_RU |
| dc.date.issued |
2025 |
ru_RU |
| dc.identifier.citation |
Olga D. Fominykh *, Anastasiya V. Sharipova , Marina Yu. Balakina. Journal of Molecular Liquids 407 (2024) 125224 |
ru_RU |
| dc.identifier.uri |
https://repository.kpfu.ru/?p_id=321671 |
ru_RU |
| dc.description.abstract |
Journal of Molecular Liquids |
ru_RU |
| dc.description.abstract |
The effect of applied electric field strength on the chromophore alignment in composite PMMA-based material is
studied by atomistic modeling. Polymer material of real density (1.07 g/cm3), established in the course of
modeling using NPT protocol, is considered along with model materials with reduced density (0.6 and 0.9 g/
cm3), applied fields ranging from 100 to 1000 V/μm. Glass transition temperature, at which materials simulation
was performed, was estimated in the course of multistage simulation. Simulation was performed with OPLS3e
force field. Both centric, 〈P2〉, and acentric, 〈cos3Θ〉, chromophores order parameters were estimated. For the
polymer material with high density, ρ = 1.07 g/cm3, the value of the order parameter 〈cos3Θ〉grows from 0.25 to
0.30 for field strength varying from 300 to 1000 V/μm; the values of 〈P2〉for chromophores are in agreement
with the results of measurements by UV–vis spectroscopy. The obtained values of order parameters (both 〈P2
(ch)〉and 〈cos3Θ〉for model materials with decreased density (0.6 and 0.9 g/cm3) are quite close to each other
and seem to be overestimated compared to the values for the material with high density; this observation is in
agreement with calculated values of free volume in the composite. The applied approach may provide guidelines
for the elaboration of optimal poling protocols used at the development of composite polymer materials with
quadratic nonlinear optical properties, containing quinoxaline chromophores-guests possessing high dipole
moments (more than 20 D). |
ru_RU |
| dc.language.iso |
ru |
ru_RU |
| dc.subject |
|
ru_RU |
| dc.title |
Atomistic modeling of electric field poling of PMMA-based polymer
material with guest quinoxaline chromophores |
ru_RU |
| dc.type |
Статьи в зарубежных журналах и сборниках |
ru_RU |
|
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