Computational Simulation for the Study of the Shape and Size of Polymer Chains by Using Coarse-grained Molecular Model

Abstract

To study the shape and size of realistic polymer chains used in industry, it is difficult to apply all-atom molecular dynamics simulations due to the limitation of number of atoms and time scale of dynamics that can be handled. Therefore, instead of all-atom molecular dynamics, coarse-grained molecular dynamics simulations are often used to study the structure and dynamics of bulk polymer chains. After briefly introducing the concept of coarse-grained polymer chains, some examples of coarse-grained molecular dynamics simulations are presented. Specific examples include the study of size of single chain in homogenous polymer melts of linear and branched chain, deformation of the shape of polymer melts and grafted chain near the solid wall, and configuration of block copolymers in microphase separated structures.