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A theoretical prediction of helical twisting powers of rigid chiral molecules based on molecular dynamics simulation

Research Project

Project/Area Number 16K21353
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Mathematical physics/Fundamental condensed matter physics
Physical chemistry
Research InstitutionKitasato University

Principal Investigator

WATANABE Go  北里大学, 理学部, 助教 (80547076)

Research Collaborator YOSHIDA Jun  
Project Period (FY) 2016-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2018: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2017: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2016: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Keywords分子動力学 / 液晶 / らせん誘起力 / キラリティ / 分子キラリティ / 計算物理 / 物性理論 / メゾスコピック系
Outline of Final Research Achievements

Nematic liquid crystals (LCs) are known to transform into chiral nematic LCs with nanoscale helical structures upon doping with enantiomeric compounds (called chiral dopants). While a number of chiral compounds that are both organic and inorganic have been synthesized, it is still difficult to design the chiral dopant molecules exhibiting the chiral nematics having desired physical properties. In this study, we developed a theoretical approach with molecular dynamics simulation to calculate the values of helical twisting powers and confirm its validity for chiral metal complexes that have rigid chiral linkage.

Academic Significance and Societal Importance of the Research Achievements

身近にある様々なデバイスへの応用可能なナノマテリアルの一つであるキラルネマチック液晶について、その物性を予測する理論的手法の確立は新規材料設計の指針を与える有用なツールとなり、最終的には新奇デバイスの創製へ繋がっていくと期待できる。また本研究によって、キラルネマチック液晶発現の起源、つまり微量に添加した分子のミクロな性質がマクロな三次元構造へと発展していくメカニズムを解明する上でも重要な知見が得られたことは、基礎・応用の両面においてその意義は大きいと考えられる。

Report

(4 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (38 results)

All 2019 2018 2017 2016 Other

All Journal Article (11 results) (of which Peer Reviewed: 11 results,  Acknowledgement Compliant: 3 results) Presentation (24 results) (of which Int'l Joint Research: 14 results,  Invited: 2 results) Remarks (2 results) Patent(Industrial Property Rights) (1 results)

  • [Journal Article] Comprehensive Understanding of Host- and Guest-Dependent Helix Inversion in Chiral Nematic Liquid Crystals: Experimental and Molecular Dynamics Simulation Study2018

    • Author(s)
      Jun Yoshida, Syuhei Tamura, Keisuke Hoshino, Hidetaka Yuge, Hisako Sato, Akane Yamazaki, Shigetaka Yoneda, and Go Watanabe
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 122 Issue: 46 Pages: 10615-10626

    • DOI

      10.1021/acs.jpcb.8b07653

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Left- and right-circularly polarized light-sensing based on colored and mechano-responsive chiral nematic liquid crystals2018

    • Author(s)
      Jun Yoshida, Shuhei Tamura, Hidetaka Yuge, Go Watanabe
    • Journal Title

      Soft Matter

      Volume: 14 Issue: 1 Pages: 27-30

    • DOI

      10.1039/c7sm01975k

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] 分子動力学シミュレーションによる液晶の構造と物性の解明2018

    • Author(s)
      渡辺 豪
    • Journal Title

      液晶

      Volume: 22 Pages: 43-53

    • NAID

      130007384163

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] “Colored” inorganic dopants for inducing liquid crystal chiral nematic and blue phases: monitoring of dopant?host interaction by Raman spectroscopy2017

    • Author(s)
      Jun Yoshida, Shuhei Tamura, Go Watanabe, Yasutoshi Kasahara, and Hidetaka Yuge
    • Journal Title

      Chemical Communications

      Volume: 53 Issue: 37 Pages: 5103-5106

    • DOI

      10.1039/c7cc01920c

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] 計算科学が切り拓く液晶の新たな可能性2017

    • Author(s)
      渡辺 豪
    • Journal Title

      液晶

      Volume: 21 Pages: 374-377

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] 嵩高い金属錯体を用いたキラル液晶の構造研究2017

    • Author(s)
      吉田 純、渡辺 豪、佐藤 久子
    • Journal Title

      液晶

      Volume: 21 Pages: 105-112

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Improvement of molecular dynamics simulation method applied to nematics doped with racemic metal complexes2017

    • Author(s)
      Go Watanabe*, Akane Yamazaki, and Jun Yoshida*
    • Journal Title

      Molecular Crystals and Liquid Crystals

      Volume: 647 Issue: 1 Pages: 235-243

    • DOI

      10.1080/15421406.2017.1289602

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Enhancement of the helical twisting power of a ruthenium complex by the introduction of an achiral bulky unit2017

    • Author(s)
      Jun Yoshida*, Kyohei Kuwahara, Shuhei Tamura, Hidetaka Yuge, and Go Watanabe*
    • Journal Title

      Molecular Crystals and Liquid Crystals

      Volume: 647 Issue: 1 Pages: 179-185

    • DOI

      10.1080/15421406.2017.1289586

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Shape-assisted self-organization in highly disordered liquid crystal phases2017

    • Author(s)
      K. Kishikawa, Y. Yamamoto, G. Watanabe, A. Kawamura, M. Kohri, T. Taniguchi
    • Journal Title

      Angew. Chem., Int. Ed.

      Volume: 56 Issue: 16 Pages: 4598-4602

    • DOI

      10.1002/anie.201700809

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Approach for Predicting Helical Twisting Powers of Metal Complex Dopants in Nematic Solvents2016

    • Author(s)
      Go Watanabe* and Jun Yoshida
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 27 Issue: 27 Pages: 6858-6864

    • DOI

      10.1021/acs.jpcb.6b04669

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Molecular Dynamics Simulations to Determine the Structure and Dynamics of Hepatitis B Virus Capsid Bound to a Novel Anti-viral Drug2016

    • Author(s)
      Go Watanabe, Shunsuke Sato, Mituso Iwadate, Hideaki Umeyama, Michiyo Hayakawa, Yoshiki Murakami, and Shigetaka Yoneda*
    • Journal Title

      Chemical and Pharmaceutical Bulletin

      Volume: 64 Issue: 9 Pages: 1393-1396

    • DOI

      10.1248/cpb.c16-00132

    • NAID

      130005261573

    • ISSN
      0009-2363, 1347-5223
    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Presentation] Molecular dynamics study of understanding of host- and guest-dependent helix inversion in chiral nematic liquid crystals2019

    • Author(s)
      Go Watanabe, Akane Yamazaki, Shigetaka Yoneda, and Jun Yoshida
    • Organizer
      The 4th Asian Conference on Liquid Crystals
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 計算科学が解き明かすソフトマターの“分子描像”2018

    • Author(s)
      渡辺豪
    • Organizer
      第9回 神戸シミュレーション学セミナー
    • Related Report
      2018 Annual Research Report
  • [Presentation] Estimating the number of molecules needed to realize nematic-isotropic phase transition by molecular dynamics simulation2018

    • Author(s)
      Go Watanabe
    • Organizer
      XXII Conference on Liquid Crystals
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] The effect of core chirality in the octahedral metallomesogens on the columnar liquid crystal phases2018

    • Author(s)
      Jun Yoshida and Go Watanabe
    • Organizer
      XXII Conference on Liquid Crystals
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 分子動力学シミュレーションにおいてネマチック-等方相転移を高精度に再現可能な 分子数の見積もり2018

    • Author(s)
      渡辺 豪, 山﨑 茜, 山本 賢太郎, 米田 茂隆
    • Organizer
      2018年 日本液晶学会討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] 分子動力学計算を用いたキラルドーパントの液晶相溶性の機構解明2018

    • Author(s)
      山﨑 茜, 吉田 純, 渡辺 豪, 米田 茂隆
    • Organizer
      2018年 日本液晶学会討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] タンパク質を導入したモノオレイン二分子膜の分子動力学シミュレーション2018

    • Author(s)
      吉田 晋太郎, 一川 尚広, 渡辺 豪, 米田 茂隆
    • Organizer
      2018年 日本液晶学会討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] A theoretical study of helical twisting power and miscibility of chiral metal complex dopants in nematics2018

    • Author(s)
      Go Watanabe, Akane Yamazaki, Shigetaka Yoneda, and Jun Yoshida
    • Organizer
      27th International Liquid Crystals Conference
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Control factors of helical structure induced by chiral metal complexes elucidated with molecular dynamics simulation2018

    • Author(s)
      Akane Yamazaki, Jun Yoshida, Go Watanabe, and Shigetaka Yoneda
    • Organizer
      27th International Liquid Crystals Conference
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] The effect of molecular chirality of octahedral metallomesogens on the columnar liquid crystal phases2018

    • Author(s)
      Jun Yoshida, Hideyo Watanabe, Kota Suzuki, Hidetaka Yuge, and Go Watanabe
    • Organizer
      27th International Liquid Crystals Conference
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Understanding the Origins of the Helix Handedness in Metal Complex Doped Chiral Nematic Liquid Crystals2018

    • Author(s)
      Go Watanabe and Jun Yoshida
    • Organizer
      Chirality2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Columnar liquid crystals formed by tris(chelate) metallomesogens with Δ, Λ chirality2018

    • Author(s)
      Jun Yoshida and Go Watanabe
    • Organizer
      Chirality2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 分子動力学シミュレーションによる液晶の構造と物性の解明2017

    • Author(s)
      渡辺 豪
    • Organizer
      日本液晶学会討論会
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] 分子動力学計算によるキラル金属錯体が誘起するらせん構造の制御因子解明2017

    • Author(s)
      山﨑 茜、渡辺 豪、吉田 純、米田 茂隆
    • Organizer
      日本液晶学会討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] A molecular dynamics study of physical properties of chiral metal complex dopants in nematic liquid crystals2017

    • Author(s)
      Go Watanabe, Akane Yamazaki, and Jun Yoshida
    • Organizer
      10th Liquid Matter Conference
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Helical induction in nematic liquid crystals by using chiral metal complexes2017

    • Author(s)
      Jun Yoshida and Go Watanabe
    • Organizer
      10th Liquid Matter Conference
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Estimating Helical Twisting Powers of Chiral Metal Complexes Doped in Nematics by Using Molecular Dynamics Simulation2017

    • Author(s)
      Go Watanabe, Akane Yamazaki, and Jun Yoshida
    • Organizer
      14th European Conference on Liquid Crystals
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics Simulation of Biomolecular Adsorption on Liquid Crystalline Monolayer2016

    • Author(s)
      Go Watanabe, Hiroki Eimura, Nicholas L. Abbott, and Takashi Kato
    • Organizer
      The 11th SPSJ International Polymer Conference
    • Place of Presentation
      福岡国際会議場(福岡県福岡市)
    • Year and Date
      2016-12-13
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 分子動力学を基盤とし錯体キラルドーパントが有するらせん誘起力の理論的予測2016

    • Author(s)
      渡辺 豪、 吉田 純
    • Organizer
      第30回 分子シミュレーション討論会
    • Place of Presentation
      大阪大学(大阪府豊中市)
    • Year and Date
      2016-11-30
    • Related Report
      2016 Research-status Report
  • [Presentation] 分子動力学シミュレーションを用いた四量体型サルコシン酸化酵素における生成物の選択的移動の解明2016

    • Author(s)
      渡辺 豪、斎藤 崇己、中嶋 大祐、広島 明宣、鈴木 春男、米田 茂隆
    • Organizer
      第54回 日本生物物理学会年会
    • Place of Presentation
      つくば国際会議場(茨城県つくば市)
    • Year and Date
      2016-11-25
    • Related Report
      2016 Research-status Report
  • [Presentation] 分子動力学シミュレーションによるバイオ共役系液晶単分子膜の生体分子吸着の機構解明2016

    • Author(s)
      渡辺 豪、栄村 弘希、アボット ニコラス、加藤 隆史
    • Organizer
      2016年 高分子討論会
    • Place of Presentation
      神奈川大学(神奈川県横浜市)
    • Year and Date
      2016-09-14
    • Related Report
      2016 Research-status Report
  • [Presentation] A Molecular Dynamics Approach for Predicting Helical Twisting Powers of Chiral Metal Complexes2016

    • Author(s)
      Go Watanabe and Jun Yoshida
    • Organizer
      26th International Liquid Crystals Conference
    • Place of Presentation
      Kent, United States of America
    • Year and Date
      2016-07-31
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Mechanistic investigation of chiral nematic liquid crystals by using metal complex dopants2016

    • Author(s)
      Jun Yoshida and Go Watanabe
    • Organizer
      26th International Liquid Crystals Conference
    • Place of Presentation
      Kent, United States of America
    • Year and Date
      2016-07-31
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 分子シミュレーションで解き明かすソフトマターの構造と物性2016

    • Author(s)
      渡辺 豪
    • Organizer
      第20回 液晶化学研究会シンポジウム
    • Place of Presentation
      東京大学(東京都文京区)
    • Year and Date
      2016-07-04
    • Related Report
      2016 Research-status Report
    • Invited
  • [Remarks] 研究者個人ページ

    • URL

      https://www.kitasato-u.ac.jp/sci/resea/buturi/seitai/watanabe/Welcome.html

    • Related Report
      2018 Annual Research Report 2017 Research-status Report
  • [Remarks] 研究者個人ホームページ

    • URL

      https://www.kitasato-u.ac.jp/sci/resea/buturi/seitai/watanabe/Welcome.html

    • Related Report
      2016 Research-status Report
  • [Patent(Industrial Property Rights)] 金属錯体、キラルネマチック組成物、及び液晶素子2017

    • Inventor(s)
      吉田 純、渡辺 豪、田村 秀平
    • Industrial Property Rights Holder
      北里大学
    • Industrial Property Rights Type
      特許
    • Patent Publication Number
      2017-113037
    • Filing Date
      2017
    • Related Report
      2017 Research-status Report

URL: 

Published: 2016-04-21   Modified: 2020-03-30  

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