KFU. Card publication. Atomistic modeling of electric field poling of PMMA-based polymer material with guest quinoxaline chromophores

KAZAN
FEDERAL UNIVERSITY

- RUS
- 中文
- ES

ATOMISTIC MODELING OF ELECTRIC FIELD POLING OF PMMA-BASED POLYMER MATERIAL WITH GUEST QUINOXALINE CHROMOPHORES

Form of presentation

Articles in international journals and collections

Year of publication

2025

��

��

Authors, employees of KFU

Balakina Marina Yurevna, author

Other authors

Fominykh Olga Dmitrievna, author

Sharipova Anastasiya Vladimirovna, author

Bibliographic description in the original language

Olga D. Fominykh *, Anastasiya V. Sharipova , Marina Yu. Balakina. Journal of Molecular Liquids 407 (2024) 125224

Annotation

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).

Keywords

Atomistic modeling Quinoxaline chromophore orientation Composite polymer material Applied electric field Acentric order parameter

The name of the journal

Journal of Molecular Liquids

URL

https://doi.org/10.1016/j.molliq.2024.125224

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=321671&p_lang=2

Resource files

File name	Size (MB)	Format
1_s2.0_S0167732224012807_main_J_Mol_Liq.pdf	1,21	pdf	show / download
F_1_s2.0_S0167732224012807_main_J_Mol_Liq.pdf	1,21	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Balakina Marina Yurevna	ru_RU
dc.contributor.author	Fominykh Olga Dmitrievna	ru_RU
dc.contributor.author	Sharipova Anastasiya Vladimirovna	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/eng/?p_id=321671&p_lang=2	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	Articles in international journals and collections	ru_RU