[16a-514-1~11] 1.1 Interdisciplinary and General Physics

[16a-514-1] Structure analysis of polyelectrolyte aggregates in solution by coarse-grained molecular dynamics simulation

〇Toshiki Mima¹, Tomoyuki Kinjo¹, Shunsuke Yamakawa¹, Ryoji Asahi¹ (1.Toyota R&D)

Keywords:molecular dynamics simulation, polyelectrolyte, solution

The coarse-grained molecular dynamics simulation of the Kremer-Grest model with charged side-chains is carried out to analyze the aggregates of the polyelectrolytes in solution. As the rigidity of the polyelectrolyte increases, the globular aggregate changes into the bundle-like structure formed by several stretched polyelectrolytes, then the gel-like network of aggregates is exhibited. The static structure factor of the gel-like network is consistent with the experimentally obtained small-angle X-ray scattering profile.