(189p) Efficient Generation of Polymer Amorphous Structure By Reverse-Mapping from Beads-Spring to Full-Atomistic Model

Structure generation is the beginning in investigating materials with molecular dynamics simulation, however, we have sometimes difficulties in generating geometries of molecular systems, e.g. polymer amorphous structures, micro phase separation structures, etc. Since polymer systems have long relaxation time, it is often difficult to equilibrate the systems. There are several methods for polymer amorphous structure generation utilizing Monte-Carlo (MC) based simulations such as Rotational Isomeric State (RIS)-MC and Configurational Bias (CB) MC. Another method is to consider a relation between real polymers and universal polymer models. A mapping relation between beads-spring (BS) model and full-atomistic (FA) model is proposed by Evaraers group [1]. According to the mapping relation, we have developed a scheme which constructs a FA polymer model from BS model utilizing reverse-mapping technique. In our scheme, BS model, coarse-grained model, and FA model are successively constructed. Our scheme provides an efficient and easy way to construct FA polymer amorphous structures.

[1] C.Svaneborg et al., "Kermer-Grest models for universal properties of specific common polymer species", arXiv:1606.05008