[22a-W351-1~10] 12.3 Functional Materials and Novel Devices

[22a-W351-1] Simulation of nanofiber formation mechanism of the derivatives of polythiophenes

〇taiki ito¹, Toshiaki Miura², Takeshi Shimomura¹ (1.Grad. Sch. Eng., Tokyo Univ. Agric. Technol, 2.AIST)

Keywords:conductive polymer,nanofiber

We investigated the nanofiber formation of polythiophene derivatives by the molecular dynamics to clarify the interaction between the structure of polythiophene derivatives and nanofiber formation at the two stages of nucleation and nanofiber growth. At both stages, π-π interaction between the polymer backbones was the driving force for stacking of the polymer chain. At nucleation stage, the length of side chain was found to influence strongly on the nanofiber formation as compared to several polythiophene derivatives with the different length and density of side chain.