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Towards the realistic computer model of precipitation polymerization microgelsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 30 июля 2020 г.
- Авторы: Rudyak Vladimir Yu, Kozhunova Elena Yu, Chertovich Alexander V.
- Журнал: Scientific reports
- Том: 9
- Год издания: 2019
- Издательство: Nature Publishing Group
- Местоположение издательства: United Kingdom
- Номер статьи: 13052
- DOI: 10.1038/s41598-019-49512-3
- Аннотация: In this paper we propose a new method of coarse-grained computer simulations of the microgel formation in course of free radical precipitation polymerization. For the first time, we simulate the precipitation polymerization process from a dilute solution of initial components to a final microgel particle with coarse grained molecular dynamics, and compare it to the experimental data. We expect that our simulation studies of PNIPA-like microgels will be able to elucidate the subject of nucleation and growth kinetics and to describe in detail the network topology and structure. Performed computer simulations help to determine the characteristic phases of the growth process and show the necessity of prolongated synthesis for the formation of stable microgel particles. We demonstrate the important role of dangling ends in microgels, which occupy as much as 50% of its molecular mass and have previously unattended influence on the swelling behavior. The verification of the model is made by the comparison of collapse curves and structure factors between simulated and experimental systems, and high quality matching is achieved. This work could help to open new horizons in studies that require the knowledge of detailed and realistic structures of the microgel networks.
- Добавил в систему: Рудяк Владимир Юрьевич
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | s41598-019-49512-3.pdf | 1,6 МБ | 10 сентября 2019 [KozhunovaE] | |
| 2. | Полный текст | rudyak2019-SREP-microgels.pdf | 1,6 МБ | 11 сентября 2019 [Vurdilla] |