(346ao) Full-Atomistic Entangled Polymer Structure Generation Using Reverse-Mapping from Breads-Spring Models.

Polymer materials are now widely used in our society. Weight reduction, flexibility, and toughness of the materials are the important features. Molecular simulation is a useful tool to examine materials properties from the microscopic viewpoint. Polymer entanglements are often discussed in studies of rheological feature of polymers using molecular simulation. The entangled chains also affect to the materials fracture. There is a study which claims that the entanglements and characteristic ratio are key factors determining the material ductility [1]. Hence it is important to generate polymer structures which reproduce experimental entanglement and chain stiffness characters in order to clarify materials properties using molecular simulation. Here we demonstrate full-atomistic entangled polymer structure generation using reverse-mapping technique from the beads-spring models. In the previous studies [2,3], we reported polymer structure generation scheme for amorphous bulk models and for adsorbed chains on a solid surface based on a mapping relation proposed by C. Svaneborg et al. [4]. The mechanical properties of the generated models in a deformation simulation will be discussed in this presentation.

[1] S. Wu, “Chain structure and entanglements”, J. Polymer. Sci. B Polym. Phys. 27, 723 (1989)

[2] H. Nitta and T. Ozawa, “Efficient Generation of Polymer Amorphous Structure By Reverse-Mapping from Beads-Spring to Full-Atomistic Model”, AIChE 2018 Annual Meeting

[3] H. Nitta and T. Ozawa, “Efficient Generation of Full-Atomistic Polymer Amorphous Structure Adsorbed onto Solid Surfaces by Reverse-Mapping technique”, AIChE 2019 Annual Meeting

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