第一原理分子動力学法による界面のシミュレーション

• Project Area: Science on Function of Soft Molecular Systems by Cooperation of Theory and Experiment
• Project/Area Number: 16H00835
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Osaka University
• Principal Investigator: 大戸 達彦 大阪大学, 基礎工学研究科, 助教 (90717761)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥6,760,000 (Direct Cost: ¥5,200,000、Indirect Cost: ¥1,560,000); Fiscal Year 2017: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000); Fiscal Year 2016: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
• Keywords: 第一原理分子動力学法 / 和周波発生分光スペクトル / 固液界面 / TMAO / 和周波発生分光 / 気液界面 / 表面・界面物性 / 理論計算 / 振動分光

Outline of Annual Research Achievements

第一原理計算の計算コストは高いが、モデルの任意性が少なく、従来の古典力場による取り扱いが難しい系に対しても計算を行うことが可能である。第一原理トラジェクトリから和周波発生（SFG）分光シグナルを計算するための速度・速度相関関数を本公募研究期間中に開発した[1]が、本年度はそれを溶液界面・固液界面に適用して微視的な界面の構造の探索を行った。はじめに、浸透圧調整物質として知られるトリメチルアミンオキサイド（TMAO）の水溶液と空気の界面について第一原理計算分子動力学シミュレーションを行った。得られたSFGスペクトルは実験とよく一致し、メチル基の対称伸縮振動に由来する強い負のピークが見られた。TMAOのメチル基は空気側に、酸素は水側に存在し、このような小さい分子でも疎水部・親水部の違いが現れることが明らかになった[2]。また、光触媒として知られる酸化チタン表面に紫外線照射したとき、OH基が界面に存在するかどうかが議論されている。我々はOH基がある場合とない場合での酸化チタン・水界面の和周波発生分光スペクトルを第一原理分子動力学シミュレーションから計算し、水素結合の強度が大きく変化することを示唆した。[3]。
[1] T. Ohto et al., J. Chem. Phys. 143 124702 (2015).[2] T. Ohto et al., Phys. Chem. Chem. Phys. 19 6909 (2017). [3] S. Hosseinpour et al., J. Phys. Chem. Lett. 8 2195 (2017).

Research Progress Status

29年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

29年度が最終年度であるため、記入しない。

Research Products

• [Int'l Joint Research] マックスプランク研究所(ドイツ)
• [Journal Article] Aggregation-Induced Emission Enhancement from Disilane-Bridged Donor-Acceptor-Donor Luminogens Based on the Triarylamine Functionality (2018)
  • Author(s): Usuki Tsukasa、Shimada Masaki、Yamanoi Yoshinori、Ohto Tatsuhiko、Tada Hirokazu、Kasai Hidetaka、Nishibori Eiji、Nishihara Hiroshi
  • Journal Title: ACS Appl. Mater. Interfaces Volume: in press Issue: 15 Pages: 12164-12172
  • DOI: 10.1021/acsami.7b14802
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Cooperation between holey graphene and NiMo alloy for hydrogen evolution in an acidic electrolyte (2018)
  • Author(s): Yoshikazu Ito, Tatsuhiko Ohto, Daisuke Hojo, Mitsuru Wakisaka, Yuki Nagata, Linghan Chen, Kailong Hu, Masahiko Izumi, Jun-ichi Fujita, and Tadafumi Adschiri
  • Journal Title: ACS Catal. Volume: in press Issue: 4 Pages: 3579-3586
  • DOI: 10.1021/acscatal.7b04091
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Chemisorbed and Physisorbed Water at the TiO2/Water Interface (2017)
  • Author(s): Hosseinpour Saman、Tang Fujie、Wang Fenglong、Livingstone Ruth A.、Schlegel Simon J.、Ohto Tatsuhiko、Bonn Mischa、Nagata Yuki、Backus Ellen H. G.
  • Journal Title: J. Phys. Chem. Lett. Volume: 8 Issue: 10 Pages: 2195-2199
  • DOI: 10.1021/acs.jpclett.7b00564
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Electrochemical TERS Elucidates Potential-Induced Molecular Reorientation of Adenine/Au(111) (2017)
  • Author(s): Martin Sabanes Natalia、Ohto Tatsuhiko、Andrienko Denis、Nagata Yuki、Domke Katrin F.
  • Journal Title: Angew. Chem. Ind. Ed. Volume: 56 Issue: 33 Pages: 9796-9801
  • DOI: 10.1002/anie.201704460
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Multifunctional Octamethyltetrasila[2.2]cyclophanes: Conformational Variations, Circularly Polarized Luminescence, and Organic Electroluminescence (2017)
  • Author(s): Shimada Masaki、Yamanoi Yoshinori、Ohto Tatsuhiko、Pham Song-Toan、Yamada Ryo、Tada Hirokazu、Omoto Kenichiro、Tashiro Shohei、Shionoya Mitsuhiko、Hattori Mineyuki、Jimura Keiko、Hayashi Shigenobu、Koike Hikaru、Iwamura Munetaka、Nozaki Koichi、Nishihara Hiroshi
  • Journal Title: J. Am. Chem. Soc. Volume: 139 Issue: 32 Pages: 11214-11221
  • DOI: 10.1021/jacs.7b05671
  • Peer Reviewed
• [Journal Article] Highly Luminescent 2D-Type Slab Crystals Based on a Molecular Charge-Transfer Complex as Promising Organic Light-Emitting Transistor Materials (2017)
  • Author(s): Park Sang Kyu、Kim Jin Hong、Ohto Tatsuhiko、Yamada Ryo、Jones Andrew O. F.、Whang Dong Ryeol、Cho Illhun、Oh Sangyoon、Hong Seung Hwa、Kwon Ji Eon、Kim Jong H.、Olivier Yoann、Fischer Roland、Resel Roland、Gierschner Johannes、Tada Hirokazu、Park Soo Young
  • Journal Title: Adv. Mater. Volume: 29 Issue: 36 Pages: 1701346-1701346
  • DOI: 10.1002/adma.201701346
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Analysis of Single Molecule Conductance of Heterogeneous Porphyrin Arrays by Partial Transmission Probabilities (2017)
  • Author(s): Tamaki Takashi、Ohto Tatsuhiko、Yamada Ryo、Tada Hirokazu、Ogawa Takuji
  • Journal Title: Chem. Select. Volume: 2 Issue: 25 Pages: 7484-7488
  • DOI: 10.1002/slct.201701015
  • Peer Reviewed / Open Access
• [Journal Article] Magnetic field effect on pentacene-doped sexithiophene diodes (2017)
  • Author(s): Pham Song-Toan、Fayolle Marine、Ohto Tatsuhiko、Tada Hirokazu
  • Journal Title: Appl. Phys. Lett. Volume: 111 Issue: 20 Pages: 203303-203303
  • DOI: 10.1063/1.5006547
  • Peer Reviewed
• [Journal Article] Definition of Free O-H Groups of Water at the Air-Water Interface (2017)
  • Author(s): Tang Fujie、Ohto Tatsuhiko、Hasegawa Taisuke、Xie Wen Jun、Xu Limei、Bonn Mischa、Nagata Yuki
  • Journal Title: J. Chem. Theor. Comput. Volume: 14 Issue: 1 Pages: 357-364
  • DOI: 10.1021/acs.jctc.7b00566
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] π+-π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquid at their interfaces (2017)
  • Author(s): Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Mischa Bonn, and Yuki Nagata
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 19 Issue: 4 Pages: 2850-2856
  • DOI: 10.1039/c6cp07034e
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Trimethylamin-N-oxide: Hydration structure, surface activity, and biological function viewed by vibrational spectroscopy (2017)
  • Author(s): Tatsuhiko Ohto, Johannes Hunger, Ellen H. G. Backus, Wataru Mizukami, Mischa Bonn, and Yuki Nagata
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 19 Issue: 10 Pages: 6909-6920
  • DOI: 10.1039/c6cp07284d
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Unveiling the amphiphilic nature of TMAO by vibrational sum frequency generation spectroscopy (2016)
  • Author(s): Tatsuhiko Ohto, Ellen H. G. Backus, Wataru Mizukami, Johannes Hunger, Mischa Bonn and Yuki Nagata
  • Journal Title: J. Phys. Chem. C Volume: 120 Issue: 31 Pages: 17435-17443
  • DOI: 10.1021/acs.jpcc.6b04852
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Enhancement of Carrier Mobility through Deformation Potential in Metal-Containing Insulated Molecular Wires (2016)
  • Author(s): Tatsuhiko Ohto, Hiroshi Masai, Jun Terao, Wakana Matsuda, Shu Seki, Yasushi Tsuji, Hirokazu Tada
  • Journal Title: J. Phys. Chem. C Volume: 120 Issue: 47 Pages: 26637-26644
  • DOI: 10.1021/acs.jpcc.6b08557
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Presentation] Trimethylamine-N-oxide: its hydration structure and surface activity, viewed by vibrational spectroscopy and molecular dynamics simulations (2018)
  • Author(s): Tatsuhiko Ohto
  • Organizer: 日本化学会第98春季年会
• [Presentation] 被覆型有機金属分子ワイヤーのホール移動度の第一原理計算 (2017)
  • Author(s): 大戸 達彦 , 正井 宏 , 寺尾 潤 , 松田 若菜, 関 修平, 辻 康之, 夛田 博一
  • Organizer: 第64回応用物理学会春季学術講演会
  • Place of Presentation: パシフィコ横浜(神奈川県横浜市)
  • Year and Date: 2017-03-14
• [Presentation] Ab initio theory for computing sum frequency generation spectra at aqueous interfaces (2017)
  • Author(s): Tatsuhiko Ohto
  • Organizer: 4th International Conference on Physical and Theoretical Chemistry
  • Int'l Joint Research / Invited
• [Presentation] Ab initio theory for computing sum-frequency generation spectra at aqueous interfaces (2016)
  • Author(s): 大戸達彦
  • Organizer: 表面界面スペクトロスコピー2016
  • Place of Presentation: 秋保岩沼屋(宮城県仙台市)
  • Year and Date: 2016-11-25
• [Presentation] 被覆型有機金属分子ワイヤーの電荷輸送； 柔らかな金属-炭素結合が生み出す高移動度 (2016)
  • Author(s): 大戸達彦、寺尾潤
  • Organizer: 【柔らかな分子系】第4回公開シンポジウム
  • Place of Presentation: 名古屋工業大学(愛知県名古屋市)
  • Year and Date: 2016-10-27
  • Invited
• [Remarks] 自分のページ
  • URL: http://molectronics.jp/members/51/