English Abstract

Two Dimensional Scattering Patterns Analysis of Coarse Grained Molecular Dynamics Simulations on Filled Composites of End-modified SBR

Katsumi HAGITA *1
Tetsuo TOMINAGA *2
Takumi HATAZOE *2
Takuo SONE *2
Hiroshi MORITA *3
Hiroshi TAKANO *4
*1:National Defense Academy, Yokosuka, Kanagawa, Japan
*2:JSR Corporation, Yokkaichi, Mie, Japan
*3:National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki, Japan
*4:Keio University, Yokohama, Kanagawa, Japan
Nippon Gomu Kyokaishi,(2016),89(7),199-204 Original Paper in Japanese

Large scale coarse-grained molecular dynamics (MD) simulations of composite systems consisting of crosslinked long polymer chains and different structures of filler aggregates are performed. The filler morphologies are modeled by reverse Monte Carlo method from a part of USAXS data of rubber composites obtained in the large synchrotron radiation facility SPring-8. In the present paper, we considered effects of bonding between fillers and cross-linked polymers on mechanical properties such as stress-strain (SS) curve. We found that the difference of experimental SS curves between end-modified SBR and non-modified SBR can be qualitatively reproduced by the present simulations. Behaviors of experimental SS curves at large strain region can be explained by the difference of maximum elongation of network chains due to the difference of bonds with fillers in end-modified SBR and non-modified SBR. On the other hand, the current simulation model fails to explain behaviors at small strain regions. This fact denotes importance of interaction among fillers, especially aggregates of fillers.

Keywords: Coarse-grained Molecular Dynamics Simulation, Polymer Materials, End-modified Styrene Butadiene Rubber, SPring-8, Ultra Small Angle X-ray Scattering, Two Dimensional Scattering Patterns, Reverse Monte Carlo Method