(342ah) Full Atomistic Polymer Structure Generation Using Reverse-Mapping Technique, Application to Poly(methy methacrylate)

Polymer materials are now widely used in our society. The 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. However, polymer structure has not only micro-scale structural feature but also meso-scale structural ones such as entanglements, phase separation, etc. It is important to reproduce such structures to investigate polymer materials properties by molecular simulation. We have been developing full-atomistic entangled polymer structure generation scheme using reverse-mapping technique from the beads-spring models. We use a mapping relation proposed by Everaers et al. [1]. In the previous studies, we reported polymer structure generation for amorphous bulk models and for the adsorbed chains on a solid surface [2,3]. We analyzed generated structures in detail and found their entanglement molecular weight were in good agreement with references [4]. In this study, we are going to focus on Poly(methyl methacrylate), PMMA. PMMA is known as a polymer that has characteristic profile of mean square internal distance depending on its tacticity. As a result of reverse-mapping, the profile for the polymer chains has same character with that for beads-spring model basically. To generate PMMA structure accurately using reverse-mapping, it is considered that coarse-grained model which is finer than beads-spring model is necessary. Here we are going to utilize chemically accurate coarse-grained models for PMMA in reverse-mapping process to reproduce detail structural feature of polymer chains.

[1] R. Everaers, H. A. Karimi-Varzaneh, N. Hojdis, F. Fleck, and C. Svaneborg,, “Kremer-Grest models for commodity polymer melts: Linking theory, experiment and simulation at the Kuhn scale,” Macromolecules, 53, 1901, 2020.

[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] H. Nitta and T. Ozawa, “Full-atomistic entangled polymer structure generation using reverse-mapping from breads-spring models.” 2020 Annual Meeting