Reverse Mapping Algorithm for Multi-scale Numerical Simulation of Polylactic Acid

Mikhail K. Glagolev; Valentina V. Vasilevskaya

doi:10.14529/jsfi180319

Authors

Mikhail K. Glagolev A. N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Vavilova St. 28, 119991 Moscow, Russia
Valentina V. Vasilevskaya A. N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Vavilova St. 28, 119991 Moscow, Russia, Chemistry Department, Moscow State University, Moscow, 119991 Russia

DOI:

https://doi.org/10.14529/jsfi180319

Abstract

An algorithm is proposed to convert the coarse-grained A-graft-B model of polylactic acid into the atomistic representation. In the A-graft-B model the atoms of the backbone are mapped onto A beads, which form the linear backbone of the coarse-grained macromolecule, the methyl groups are mapped onto B side pendants. The algorithm restores atomic positions based on positions of coarse-grained beads with the help of pre-defined chain fragments, called templates. The dimensions of the templates are adjusted by affine transformation to ensure coincidence of the backbone in coarse-grained and atomistic representation. The transition between coarse-grained and atomistic models conserves information about the fine structure of polymer chains. The restored configurations are suitable for further molecular-dynamic simulations. Both atomistic and coarse-grained representations require standard GROMACS software. The algorithm can be used for reverse mapping of other A-graft-B polymer models.

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