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Coarse-grained A-graft-B model of poly(lactic acid) for molecular dynamics simulationsстатья
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: 7 марта 2018 г.
- Авторы: Mikhail Glagolev, Artyom Glova, Daria Mezhenskaia, Stanislav Falkovich, Sergey Larin, Valentina Vasilevskaya, Sergey Lyulin
- Журнал: Journal of Polymer Science, Part B: Polymer Physics
- Том: 56
- Номер: 7
- Год издания: 2018
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Первая страница: 604
- Последняя страница: 612
- DOI: 10.1002/polb.24567
- Аннотация: A mesoscopic model of poly(lactic acid) is developed where the polymer is represented as an A-graft-B chain with monomer units consisting of two covalently connected beads. A coarse-graining algorithm is proposed to convert an atomistic model of PLA into a coarse-grained one. The developed model is based on atomistic simulations of oligolactides in order to take into account terminal groups correctly. It was used for coarse-grained simulations of polylactide. Gyration radii and end to end distances of polymer chains as well as the density of the polymer melt are shown to be in a good agreement with those obtained from atomistic simulations. The thermal expansion coefficients of the OLA melts calculated using the coarse-grained model are in reasonable agreement with those obtained from all-atom molecular dynamics. The model provides a 17-fold speedup compared with atomistic calculations.
- Добавил в систему: Глаголев Михаил Константинович
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