KFU. Card publication. The glass transition temperature investigation of polymers by molecular dynamic simulations

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FEDERAL UNIVERSITY

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THE GLASS TRANSITION TEMPERATURE INVESTIGATION OF POLYMERS BY MOLECULAR DYNAMIC SIMULATIONS

Form of presentation

Articles in international journals and collections

Year of publication

2023

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Authors, employees of KFU

Gumarova Irina Ivanovna, author

Nedopekin Oleg Vladimirovich, author

Tayurskiy Dmitriy Albertovich, author

Bibliographic description in the original language

Saidakhmetov P, Piyanzina I, Baiman G, The glass transition temperature investigation of polymers by molecular dynamic simulations//BULLETIN OF THE UNIVERSITY OF KARAGANDA-PHYSICS. - 2023. - Vol.4, Is.112. - P.57-64.

Annotation

In this paper, the process of glass transition is studied, the theory of which is not fully developed. Computer modeling can be used to understand the theory of this phenomenon. The glass transition temperature is influenced by a large number of polymer parameters: cooling rate, pressure, presence of diluent, structural features, etc. We are considering a number of different polymers to test the ability of the pcff+ force field to determine the glass transition temperature. The effect of tactility, composition, pressure and the presence of a diluent on the glass transition temperature of polymers will be shown using molecular dynamics (MD) and pcff+ force-field modeling. The effect of tact was studied using the use of atactic, isotactic and syndiotactic poly(methyl methacrylate) and atactic, isotactic and syndiotactic polypropylene. The LAMMPS code integrated into the MedeA computing environment was used to simulate the molecular dynamics of polymers. The calculation of the glass transition temperature at different cooling rates is closely related to the balanced initial systems. Due to the inability of current atomistic simulations to achieve the required cooling rates, as in experiments, the gap was not sharp and quite obvious. The data obtained show that the pcf+ force field describes tactics quite effectively and gives differences in the glass transition temperature for different types of tact. For polymers diluted with CO2, the glass transition temperature decreases almost linearly, which is in good agreement with the experiment. As expected, the pressure increases the glass transition temperature. However, at high pressure, the slope fracture disappears, and the determination of Tg becomes extremely difficult. The simulated annealing process will be applied to a set of polymers to obtain graphs of the specific volume versus temperature and determine the glass transition temperature.

Keywords

cooling rate, pressure, glass transition temperature, pcff+, molecular dynamics simulations

The name of the journal

BULLETIN OF THE UNIVERSITY OF KARAGANDA-PHYSICS

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

https://repository.kpfu.ru/eng/?p_id=296077&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Gumarova Irina Ivanovna	ru_RU
dc.contributor.author	Nedopekin Oleg Vladimirovich	ru_RU
dc.contributor.author	Tayurskiy Dmitriy Albertovich	ru_RU
dc.date.accessioned	2023-01-01T00:00:00Z	ru_RU
dc.date.available	2023-01-01T00:00:00Z	ru_RU
dc.date.issued	2023	ru_RU
dc.identifier.citation	Saidakhmetov P, Piyanzina I, Baiman G, The glass transition temperature investigation of polymers by molecular dynamic simulations//BULLETIN OF THE UNIVERSITY OF KARAGANDA-PHYSICS. - 2023. - Vol.4, Is.112. - P.57-64.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=296077&p_lang=2	ru_RU
dc.description.abstract	BULLETIN OF THE UNIVERSITY OF KARAGANDA-PHYSICS	ru_RU
dc.description.abstract	In this paper, the process of glass transition is studied, the theory of which is not fully developed. Computer modeling can be used to understand the theory of this phenomenon. The glass transition temperature is influenced by a large number of polymer parameters: cooling rate, pressure, presence of diluent, structural features, etc. We are considering a number of different polymers to test the ability of the pcff+ force field to determine the glass transition temperature. The effect of tactility, composition, pressure and the presence of a diluent on the glass transition temperature of polymers will be shown using molecular dynamics (MD) and pcff+ force-field modeling. The effect of tact was studied using the use of atactic, isotactic and syndiotactic poly(methyl methacrylate) and atactic, isotactic and syndiotactic polypropylene. The LAMMPS code integrated into the MedeA computing environment was used to simulate the molecular dynamics of polymers. The calculation of the glass transition temperature at different cooling rates is closely related to the balanced initial systems. Due to the inability of current atomistic simulations to achieve the required cooling rates, as in experiments, the gap was not sharp and quite obvious. The data obtained show that the pcf+ force field describes tactics quite effectively and gives differences in the glass transition temperature for different types of tact. For polymers diluted with CO2, the glass transition temperature decreases almost linearly, which is in good agreement with the experiment. As expected, the pressure increases the glass transition temperature. However, at high pressure, the slope fracture disappears, and the determination of Tg becomes extremely difficult. The simulated annealing process will be applied to a set of polymers to obtain graphs of the specific volume versus temperature and determine the glass transition temperature.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	cooling rate	ru_RU
dc.subject	pressure	ru_RU
dc.subject	glass transition temperature	ru_RU
dc.subject	pcff+	ru_RU
dc.subject	molecular dynamics simulations	ru_RU
dc.title	The glass transition temperature investigation of polymers by molecular dynamic simulations	ru_RU
dc.type	Articles in international journals and collections	ru_RU