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Coarse‐grained A‐graft‐B model of poly(lactic acid) for molecular dynamics simulations


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 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. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017.

Mesoscopic simulations are essential for studying the properties of the polylactide melts. An original mesoscopic model of polymer and oligomer of lactic acid are presented. The monomer units are represented by AB dumbbells and the chain has A‐graft‐B structure. The model provides close resemblance of conformational statistics of the chains in coarse‐grained and atomistic simulations and leads to more than an order of magnitude speedup in terms of effective simulation time.

Authors:   Mikhail Glagolev, Artyom Glova, Daria Mezhenskaia, Stanislav Falkovich, Sergey Larin, Valentina Vasilevskaya, Sergey Lyulin
Journal:   Journal of Polymer Science Part B: Polymer Physics
Year:   2017
Pages:   n/a
DOI:   10.1002/polb.24567
Publication date:   21-Dec-2017
Facts, background information, dossiers
  • molecular dynamics
  • Wiley
  • thermal expansion
  • statistics
  • polymer chains
  • molecular dynamics…
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