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

• 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
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000); Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000); Fiscal Year 2015: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
• 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 / 無機有機ハイブリッド分子

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.

Research Products

• [Int'l Joint Research] massachusetts institute of technology(米国)
• [Presentation] Direct Self-Assembly for Non-Periodic Designs (2016)
  • Author(s): Kenji Yoshimoto
  • Organizer: The 33rd International Conference of Photopolymer Science and Technology
  • Place of Presentation: 幕張メッセ（千葉）
  • Year and Date: 2016-06-22
  • Int'l Joint Research / Invited
• [Presentation] シミュレーションを用いた誘導自己組織化（DSA）技術の最適化 (2016)
  • Author(s): 吉元健治
  • Organizer: 極限ナノ造形・構造物性研究会
  • Place of Presentation: 早稲田大学（東京）
  • Year and Date: 2016-04-11
  • Invited
• [Presentation] Simulation Study on POSS-Oligomer Bilayer: Microscopic Thermal and Mechanical Properties (2015)
  • Author(s): Yoshihiro Hori, Kenji Yoshimoto, Masahiro Ohshima, Gregory Rutledge
  • Organizer: 2015 Materials Research Society Fall Meeting
  • Place of Presentation: Boston, USA
  • Year and Date: 2015-12-02
  • Int'l Joint Research