The 64th JSAP Spring Meeting, 2017

Presentation information

Oral presentation

12 Organic Molecules and Bioelectronics » 12.2 Characterization and Materials Physics

[15a-311-1~11] 12.2 Characterization and Materials Physics

6.6と12.2のコードシェアセッションあり

Wed. Mar 15, 2017 9:00 AM - 12:00 PM 311 (311)

Takaaki Manaka(Titech), Tatsuhiko Ohto(Osaka Univ.)

11:15 AM - 11:30 AM

[15a-311-9] Exciton dynamics simulation of peptoid based on the fragment molecular orbital method

Takeo Hoshi1, Yukiya Abe1, Kentaro Oohira1, Takatoshi Fujita2, Shutaro Kawada3, Yuji Mochizuki3,4 (1.Tottori Univ, 2.Inst. Mol. Sci., 3.Rikkyo Univ, 4.Univ Tokyo)

Keywords:exciton dynamics simulaiton, peptoid, fragment molecular orbital method

This paper reports the exciton dynamics simulation for peptoid system, a bio-mimetic polymer, by the fragment molecular orbital method. Peptoid is a structural relative of peptide and known as a novel highly-designable polymer material. We constructed a 1D site (π-π stack) model based on the first-principle fragment molecular orbital method. The exciton dynamics simulation was realized by the real-time simulation with an effective Schroedinger-type equation for the two-body wavepacket of an electron-hole pair. The diffusive behavior was observed in the simulation result with the time scale of 10 ps.