Coarse-grained A-graft-B model of poly(lactic acid) for molecular dynamics simulationsстатья

Статья опубликована в высокорейтинговом журнале

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Дата последнего поиска статьи во внешних источниках: 7 марта 2018 г.

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[1] Coarse-grained a-graft-b model of poly(lactic acid) for molecular dynamics simulations / G. Mikhail, G. Artyom, M. Daria et al. // Journal of Polymer Science, Part B: Polymer Physics. — 2018. — Vol. 56, no. 7. — P. 604–612. 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. [ DOI ]

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