Simulation study on the self-assembly of POSS-oligomer bilayer

2016 Fiscal Year Final Research Report

• Project/Area Number: 15K21107
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Nanomaterials engineering; Organic and hybrid materials
• Research Institution: Kyoto University
• Principal Investigator: Yoshimoto Kenji 京都大学, 日本－エジプト連携教育研究ユニット, 特定准教授 (00645278)
• Research Collaborator: OHSHIMA Masahiro 京都大学, 大学院工学研究科化学工学専攻, 教授 (60185254) ; HORI Yoshihiro 京都大学, 大学院工学研究科化学工学専攻, 大学院生 ; Hayakawa TERUAKI 東京工業大学, 理工学研究科・有機高分子物質専攻, 准教授 (60357803) ; Rutledge Gregory C. Department of Chemical Engineering, Massachusetts Institute of Technology, Professor
• Project Period (FY): 2015-04-01 – 2017-03-31
• Keywords: POSS / ナノ加工成形プロセス / 有機無機ハイブリッド材料 / 自己組織化 / シミュレーション

Outline of Final Research Achievements

We performed molecular dynamics simulations to investigate the self-assembly mechanism of POSS-oligomer bilayer. At a first step, we selected a hybrid force field that could provide a reasonable estimate of the melting temperature (Tm) of the POSS molecules in the bulk. Note that in some previous studies, the Tm of POSS crystal was largely overestimated due to a high heating/cooling rate. Here we used the so-called interfacial method and successfully obtained the Tm much closer to the experimental value. Then, using the hybrid force field, we generated ideal POSS-oligomer bilayers that consisted of alternating POSS and oligomer layers, and characterized their thermal properties. It was found that the Tm of the POSS-oligomer bilayers monotonically decreased with the increase of the oligomer’s chain length, and that an asymmetric structure of the POSS-oligomer molecule played an important role on the thermal stability and self-assembly of the POSS-oligomer bilayers.

Free Research Field

ナノ材料工学