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Development of adaptive solution process simulation method with heterogeneous modelling

Research Project

Project/Area Number 17K05151
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Computational science
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

Yoneya Makoto  国立研究開発法人産業技術総合研究所, エレクトロニクス・製造領域, 上級主任研究員 (30443237)

Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2019: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2018: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywordsモデリング / 粗視化 / シミュレーション / 溶液プロセス / 計算物理 / 自己組織化 / 電子・電気材料 / 表面・界面物性 / ハイパフォーマンス・コンピューティング
Outline of Final Research Achievements

In this study, we established an adaptive simulation method using heterogeneous molecular modeling to investigate solution process of organic semiconductor thin-film fabrication.
By applying this method, we clarified thin-film fabrication mechanism in bar-coating process of soluble phthalocyanine solution as stating from local column self-assembly via pi-pi stacking, then alignment of these columns with shear flow and finally, further alignment with chromonic liquid crystal like interactions between columns via solution condensation.

Academic Significance and Societal Importance of the Research Achievements

本研究により、溶液プロセスによる有機半導体薄膜形成メカニズムを解明・解明するためのヘテロジニアス分子モデリングを用いたアダプティブシミュレーション手法の一つを確立することができた。
本研究中の可溶性フタロシアニン溶液のバーコートプロセスによる薄膜形成プロセスへの適用例が示す様に、本開発手法は、溶液プロセスによる有機半導体薄膜形成メカニズムを解明・解明する有力な手法の一つとなると考えられ、今後の種々の課題への適用が期待できる。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (35 results)

All 2020 2019 2018 2017 Other

All Journal Article (7 results) (of which Peer Reviewed: 7 results,  Open Access: 1 results) Presentation (27 results) (of which Int'l Joint Research: 8 results,  Invited: 1 results) Remarks (1 results)

  • [Journal Article] Solution processed uniaxially oriented thin film of tert-butyl-substituted phthalocyanine2019

    • Author(s)
      Genya Uzurano, Yuta Yabuuchi, Ryo Ishiura, Makoto Yoneya, Shusaku Nagano, Akihiko Fujii, and Masanori Ozaki
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 59 Issue: SD Pages: SDDA05-SDDA05

    • DOI

      10.7567/1347-4065/ab5177

    • NAID

      210000157440

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Simulation of Colloidal Silver Nanoparticle Formation from a Precursor Complex2019

    • Author(s)
      Yoneya Makoto、Sugisawa Shin-ya
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 17 Pages: 11257-11263

    • DOI

      10.1021/acs.jpcc.9b01360

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulation Study of the Plastic/Ferroelectric Crystal Quinuclidinium Perrhenate2019

    • Author(s)
      Yoneya Makoto、Harada Jun
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 124 Issue: 3 Pages: 2171-2177

    • DOI

      10.1021/acs.jpcc.9b09559

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Monolayer Crystal Structure of the Organic Semiconductor 7-Decyl-2-phenyl[1]benzothieno[3,2-b][1]benzothiophene2018

    • Author(s)
      Yoneya Makoto
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Issue: 39 Pages: 22225-22231

    • DOI

      10.1021/acs.jpcc.8b04386

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Characterization of crystal polymorphs of the organic semiconductor non-peripheral octa-hexyl phthalocyanine2017

    • Author(s)
      Yoneya Makoto、Miyamoto Ayano、Shimizu Yo、Ohmori Masashi、Fujii Akihiko、Ozaki Masanori
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 56 Issue: 8 Pages: 081601-081601

    • DOI

      10.7567/jjap.56.081601

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Self-assembly of donor?acceptor semiconducting polymers in solution thin films: a molecular dynamics simulation study2017

    • Author(s)
      Yoneya Makoto、Matsuoka Satoshi、Tsutsumi Jun’ya、Hasegawa Tatsuo
    • Journal Title

      Journal of Materials Chemistry C

      Volume: 5 Issue: 37 Pages: 9602-9610

    • DOI

      10.1039/c7tc01014a

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Interface-Mediated Self-Assembly in Inkjet Printing of Single-Crystal Organic Semiconductor Films2017

    • Author(s)
      Yoneya Makoto、Minemawari Hiromi、Yamada Toshikazu、Hasegawa Tatsuo
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 121 Issue: 16 Pages: 8796-8803

    • DOI

      10.1021/acs.jpcc.7b02143

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Presentation] DFT 計算を用いたテトラベンゾトリアザポルフィリン誘導体の電荷輸送シミュレーション2020

    • Author(s)
      藤﨑 雅隆、中野 知佳、米谷 慎、藤内 謙光、藤井彰彦、尾崎雅則
    • Organizer
      第67回応用物理学会春季学術講演会
    • Related Report
      2019 Annual Research Report
  • [Presentation] バーコート法により作製したtert-ブチル置換フタロシアニン薄膜における電気特性2020

    • Author(s)
      鶉野 弦也、籔内 湧太、石裏 遼、米谷 慎、藤井彰彦、永野修作、尾崎雅則
    • Organizer
      第67回応用物理学会春季学術講演会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 柔粘性/強誘電性結晶の分子動力学計算による検討2020

    • Author(s)
      米谷 慎、原田 潤
    • Organizer
      日本化学会第100春季年会
    • Related Report
      2019 Annual Research Report
  • [Presentation] MD/DFT/MC連携による有機半導体材料結晶多形移動度の比較検討2019

    • Author(s)
      米谷 慎
    • Organizer
      第33回分子シミュレーション討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Molecular dynamics simulation study of plastic/ferroelectric crystal quinuclidinium perrhenate2019

    • Author(s)
      米谷 慎、原田 潤
    • Organizer
      The 20th RIES-HOKUDAI International Symposium
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 柔粘性/強誘電性結晶の分子動力学計算による検討2019

    • Author(s)
      米谷 慎、原田 潤
    • Organizer
      第9回ソフトマター研究会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 強誘電性/柔粘性結晶の分子動力学計算による検討2019

    • Author(s)
      米谷 慎、原田 潤
    • Organizer
      つくばソフトマター研究会2019
    • Related Report
      2019 Annual Research Report
  • [Presentation] 強誘電性/柔粘性結晶の分子動力学シミュレーション2019

    • Author(s)
      米谷 慎、原田 潤
    • Organizer
      第80回応用物理学会秋季学術講演会
    • Related Report
      2019 Annual Research Report
  • [Presentation] シミュレーションによる液晶性有機半導体薄膜プロセスの探索2019

    • Author(s)
      米谷 慎
    • Organizer
      ERATO横山液晶微界面プロジェクト発足20周年記念研究会
    • Related Report
      2019 Annual Research Report
  • [Presentation] MD/DFT/MCによる有機半導体材料結晶多形移動度の比較検討2019

    • Author(s)
      米谷 慎
    • Organizer
      第22回理論化学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] On the monolayer polymorph crystal structure of organic semiconductor, 7-decyl-2-phenyl[1]benzothieno[3,2-b][1]benzothiophene2019

    • Author(s)
      米谷 慎
    • Organizer
      Interface Properties in Organic and Hybrid Electronics 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Self-assembly of liquid-crystalline semiconductors in double-shot inkjet printing of organic thin-film transistors2019

    • Author(s)
      米谷 慎
    • Organizer
      CECAM workshop on fabrication processes and molecular organization in organic thin films
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Simulation of semiconducting polymer self-assembly in solution thin films2019

    • Author(s)
      米谷 慎
    • Organizer
      Sixth International Symposium Frontiers in Polymer Science
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Interface-mediated self-assembly of liquid-crystalline semiconductors in inkjet printing of organic thin-film transistors2018

    • Author(s)
      米谷 慎,峯廻 洋美,長谷川 達生
    • Organizer
      27th. International Liquid Crystal Conference (ILCC2018)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Azo-dye as a light-driven active matter: molecular dynamics simulation study2018

    • Author(s)
      米谷 慎,則包 恭央
    • Organizer
      3rd International Conference on Photoalignment and Photopattering in Soft Materials 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] アクティブマターとしてのアゾ液晶2018

    • Author(s)
      米谷 慎,則包 恭央
    • Organizer
      2018日本液晶学会討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 印刷配線用銀ナノコロイド粒子形成過程の分子シミュレーションによる検討2018

    • Author(s)
      米谷 慎,杉澤 進也,長谷川 達生
    • Organizer
      第69回コロイドおよび界面化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] Simulation of 3-D diamond metal-organic framework self-assembly2018

    • Author(s)
      米谷 慎
    • Organizer
      6th. Int. Conf. on Metal-Organic Frameworks (MOF2018)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Azo liquid-crystals as a molecular active matter: molecular dynamics simulation study2018

    • Author(s)
      米谷 慎,則包 恭央
    • Organizer
      アクティブマター研究会2019
    • Related Report
      2018 Research-status Report
  • [Presentation] 印刷配線用銀ナノコロイド粒子形成過程の分子シミュレーションによる検討2018

    • Author(s)
      米谷慎、杉澤進也、長谷川達生
    • Organizer
      日本化学会第98春季年会
    • Related Report
      2017 Research-status Report
  • [Presentation] Azo-dyes as a molecular active matter: Molecular dynamics simulation study2018

    • Author(s)
      米谷慎、則包恭央
    • Organizer
      アクティブマター研究会2018
    • Related Report
      2017 Research-status Report
  • [Presentation] 液晶性有機半導体の溶液プロセスにおける自己組織化2017

    • Author(s)
      米谷慎、峯廻洋美、山田寿一、長谷川達生
    • Organizer
      つくばソフトマター研究会2017
    • Related Report
      2017 Research-status Report
  • [Presentation] Interface-mediated self-assembly of donor-acceptor semiconducting polymers in solution thin films2017

    • Author(s)
      Yoneya Makoto、Matsuoka Satoshi、Tsutsumi Jun’ya、Hasegawa Tatsuo
    • Organizer
      International Conference "Interface Properties in Organic Electronics”(IPOE2017)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] ダブルショットインクジェット印刷適合有機半導体材料の検討2017

    • Author(s)
      米谷慎、峯廻洋美、長谷川達生
    • Organizer
      第78回応用物理学会秋季学術講演会
    • Related Report
      2017 Research-status Report
  • [Presentation] 液晶性有機半導PhBTBT10のスメクチックE相のDFT計算による検討2017

    • Author(s)
      米谷慎、峯廻洋美、長谷川達生
    • Organizer
      2017年液晶学会討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] 分子動力学シミュレーションで見るソフトマターの秩序形成2017

    • Author(s)
      米谷慎
    • Organizer
      日本物理学会2017年秋季大会
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] 銀ナノ粒子形成過程のシミュレーション2017

    • Author(s)
      米谷慎、杉澤進也、長谷川達生
    • Organizer
      第31回分子シミュレーション討論会
    • Related Report
      2017 Research-status Report
  • [Remarks] Makoto Yoneya at Work

    • URL

      https://staff.aist.go.jp/makoto-yoneya/

    • Related Report
      2017 Research-status Report

URL: 

Published: 2017-04-28   Modified: 2021-02-19  

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