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2018 Fiscal Year Annual Research Report

Large-scale first-principles simulations of non-adiabatic and non-equilibrium phenomena in nano-structured materials

Research Project

Project/Area Number 16K05478
Research InstitutionKumamoto University

Principal Investigator

下條 冬樹  熊本大学, 大学院先端科学研究部(理), 教授 (60253027)

Co-Investigator(Kenkyū-buntansha) 高良 明英  熊本大学, 事務局, 教室系技術職員 (70537092)
Project Period (FY) 2016-04-01 – 2019-03-31
Keywords計算物理 / ナノ組織化 / 構造不規則系 / 非断熱過程 / 第一原理計算
Outline of Annual Research Achievements

ナノ組織化した触媒や電極におけるイオンと電子の絡む複雑な反応過程を理解することを目的として研究を実施してきた。具体的には、非断熱第一原理分子動力学計算を行い、種々の物質内での励起子ダイナミクスを調べた。まず、色素増感太陽電池電極材料である有機分子で励起された励起子の空間分布の時間発展を求め、官能基が金属酸化物基板への電荷輸送に及ぼす影響を解明した。次に、層状構造を有する硫化モリブデンにおいて励起密度と層間距離の時間依存性の関係を調べた。励起密度が比較的小さいときは層間距離が広がるのに対し、励起密度が大きくなると逆に層間距離が減少する機構を明らかにし、レーザー照射実験の解釈に成功した。更に、ナノシート状の酸化チタン内での励起子の非断熱ダイナミクス計算においては、酸素欠陥が励起子の再結合サイトになると予想していたところ、欠陥近傍では電荷分離が促進され励起子の寿命がむしろ長くなるという新奇な注目すべき結果を得た。
電極に用いられる金属硫化物の生成機構を考えるために酸化モリブデンとイオウ分子の反応過程の第一原理分子動力学計算を行った。反応の自由エネルギーを見積もり、ダイマーは表面酸素欠陥付近で安定構造を構成するのに対し、八員環分子は安定構造を持たず酸化物表面と反応しないことを明らかにした。リチウムイオン電池における電極におけるLiイオンの放電反応機構の解明を目的としてLiイオンを吸着させた酸化鉄クラスターに対する第一原理分子動力学計算も実行した。純粋な酸化鉄に比べてシリコンが添加されているとLiイオン放出に要する時間が長くなることを示し、実験事実を合理的に説明した。
その他、スティショバイトの引張応力誘起アモルファス化機構、テルルナノシートの構造安定性、分子性固体に対する誘電応答を解明するための研究等も行った。

  • Research Products

    (48 results)

All 2019 2018 Other

All Int'l Joint Research (1 results) Journal Article (14 results) (of which Int'l Joint Research: 7 results,  Peer Reviewed: 14 results) Presentation (33 results) (of which Int'l Joint Research: 15 results,  Invited: 2 results)

  • [Int'l Joint Research] 南カリフォルニア大学(米国)

    • Country Name
      U.S.A.
    • Counterpart Institution
      南カリフォルニア大学
  • [Journal Article] Ab Initio Molecular Dynamics Study of Prebiotic Production Processes of Organic Compounds at Meteorite Impacts on Ocean2019

    • Author(s)
      K. Shimamura, F. Shimojo, A. Nakano, and S. Tanaka
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Pages: 349-359

    • DOI

      10.1002/jcc.25606

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Polytypism in Ultra-Thin Tellurium2019

    • Author(s)
      A. Apte, E. Bianco, A. Krishnamoorthy, S. Yazdi, R. Rao, N. Glavin, H. Kumazoe, V. Varshney, A. Roy, F. Shimojo, E. Ringe, R. K. Kalia, A. Nakano, C. S. Tiwary P. Vashishta, V. Kochat, and P. M. Ajayan
    • Journal Title

      2D Materials

      Volume: 6 Pages: 015013 (7 pp.)

    • DOI

      10.1088/2053-1583/aae7f6

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles2019

    • Author(s)
      M. Misawa, H. Hashimoto, R. K. Kalia, S. Matsumoto, A. Nakano, F. Shimojo, J. Takada, S. Tiwari, K. Tsuruta, and P. Vashishta
    • Journal Title

      Scientific Reports

      Volume: 9 Pages: 1828 (8 pp.)

    • DOI

      10.1038/s41598-019-38540-8

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Structural studies on fluid sulfur at high temperatures and high pressures: II. Molecular structure obtained by ab initio molecular dynamics simulations2019

    • Author(s)
      S. Munejiri, F. Shimojo, K. Hoshino, M. Inui
    • Journal Title

      Journal of Non-Crystalline Solids

      Volume: 510 Pages: 15-19

    • DOI

      10.1016/j.jnoncrysol.2019.01.021

    • Peer Reviewed
  • [Journal Article] Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering2019

    • Author(s)
      I. C. Tung, A. Krishnamoorthy, S. Sadasivam, H. Zhou, Q. Zhang, K. L. Seyler, G. Clark, E. M. Mannebach, C. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S. Song, S. Nelson, H. Kumazoe, F. Shimojo, R. K. Kalia, P. Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg, and H. Wen
    • Journal Title

      Nature Photonics

      Volume: 印刷中 Pages: 未定

    • DOI

      10.1038/s41566-019-0387-5

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Structural change in liquid sulphur from chain polymeric liquid to atomic simple liquid under high pressure2019

    • Author(s)
      S. Ohmura and F. Shimojo
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 31 Pages: 215101 (9 pp.)

    • DOI

      10.1088/1361-648X/ab0a35

    • Peer Reviewed
  • [Journal Article] Electronic Structure of Titania Nanosheets with Vacancies Based on Nonadiabatic Quantum Molecular Dynamics Simulations2018

    • Author(s)
      Y. Uchida, M. Hara, A. Funatsu, and F. Shimojo
    • Journal Title

      Physica Status Solidi B

      Volume: 255 Pages: 1700689 (7 pp.)

    • DOI

      10.1002/pssb.201700689

    • Peer Reviewed
  • [Journal Article] Peculiar atomic dynamics in liquid GeTe with asymmetrical bonding: observation by inelastic x-ray scattering2018

    • Author(s)
      M. Inui, A. Koura, Y. Kajihara, S. Hosokawa, A. Chiba, K. Kimura, F. Shimojo, S. Tsutsui, and A. Q. R. Baron
    • Journal Title

      Physical Review B

      Volume: 97 Pages: 174203 (10 pp.)

    • DOI

      10.1103/PhysRevB.97.174203

    • Peer Reviewed
  • [Journal Article] Electronic structures and impurity cluster features in Mg-Zn-Y alloys with a synchronized long-period stacking ordered phase2018

    • Author(s)
      S. Hosokawa, K. Maruyama, K. Kobayashi, J. R. Stellhorn, B. Paulus, A. Koura, F. Shimojo, T. Tsumuraya, M. Yamasaki, Y. Kawamura, S. Yoshioka, and H. Sato
    • Journal Title

      Journal of Alloys and Compounds

      Volume: 762 Pages: 797-805

    • DOI

      10.1016/j.jallcom.2018.05.163

    • Peer Reviewed
  • [Journal Article] Viscoelastic anomaly accompanying anti-crossing behavior in liquid As2Se32018

    • Author(s)
      M. Inui, A. Q. R. Baron, Y. Kajihara, K. Matsuda, S. Hosokawa, K. Kimura, Y. Tsuchiya, F. Shimojo, M. Yao, S. Tsutsui, D. Ishikawa, and K. Tamura
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 30 Pages: 28LT02 (7 pp.)

    • DOI

      10.1088/1361-648X/aacab5

    • Peer Reviewed
  • [Journal Article] Photo-induced lattice contraction in layered materials2018

    • Author(s)
      H. Kumazoe, A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 30 Pages: 32LT02 (6 pp.)

    • DOI

      10.1088/1361-648X/aad022

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe2 Monolayer2018

    • Author(s)
      L. Bassman, A. Krishnamoorthy, H. Kumazoe, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    • Journal Title

      Nano Letters

      Volume: 18 Pages: 4653-4658

    • DOI

      10.1021/acs.nanolett.8b00474

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Static structure of liquid GeSe under pressure: ab initio molecular dynamics simulations2018

    • Author(s)
      A. Koura and F. Shimojo
    • Journal Title

      Physica Status Solidi B

      Volume: 255 Pages: 1800103 (7 pp.)

    • DOI

      10.1002/pssb.201800103

    • Peer Reviewed
  • [Journal Article] Role of H transfer in the Gas-Phase Sulfidation Process of MoO3: A Quantum Molecular Dynamics Study2018

    • Author(s)
      C. Sheng, S. Hong, A. Krishnamoorthy, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 9 Pages: 6517-6523

    • DOI

      10.1021/acs.jpclett.8b02151

    • Peer Reviewed / Int'l Joint Research
  • [Presentation] 第一原理計算に基づくアルミナの比誘電率のサイズ依存性2019

    • Author(s)
      福島省吾,熊添博之,S. Tiwari,下條冬樹, A. Nakano,R. K. Kalia, P. Vashishta
    • Organizer
      日本物理学会第74回年次大会
  • [Presentation] 第一原理分子動力学法による高温下における水酸化ニッケルナノシートの水の解離反応2019

    • Author(s)
      小林遥希,福留凌輔,原正大, 船津麻美,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
  • [Presentation] 非断熱第一原理分子動力学法によるポリエチレン中の光キャリアダイナミクス2019

    • Author(s)
      熊添博之,福島省吾,S. Tiwari,R. K. Kalia, A. Nakano,下條冬樹, P. Vashishta
    • Organizer
      日本物理学会第74回年次大会
  • [Presentation] 超高圧下における液体硫黄の分子性液体から金属性液体への圧力誘起構造的クロスオーバー2019

    • Author(s)
      大村訓史,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
  • [Presentation] 第一原理計算に基づく高圧下における液体Fe-O合金の構造と電子状態2019

    • Author(s)
      田中昇兵,中口慎也,高良明英,中島陽一,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
  • [Presentation] Fe2SiO4における圧力誘起アモルファス化現象の第一原理分子動力学シミュレーションII2019

    • Author(s)
      三澤賢明,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
  • [Presentation] 第一原理分子動力学法に基づく銀カルコゲナイドの熱伝導2019

    • Author(s)
      高良明英,下條冬樹
    • Organizer
      日本物理学会第74回年次大会
  • [Presentation] 第一原理計算に基づくNi系層状ぺロブスカイト化合物La2NiO(4+delta)の電子状態の検討2019

    • Author(s)
      中村江利,三澤賢明,下條冬樹,松田元秀
    • Organizer
      公益社団法人日本セラミックス協会2019年年会
  • [Presentation] Anisotropic shock response of poly (p-phenylene terephthalamide) (PPTA) and its implications for aramid-based fibers performance2018

    • Author(s)
      Paulo Branicio, Subodh Tiwari, Kohei Shimamura, F. Shimojo, Aiichiro Nakano, Rajiv Kalia, Priya Vashishta
    • Organizer
      TMS 2018 Annual Meeting & Exhibition (March 11-15, 2018, Phoenix Convention Center, Phoenix, Arizona, USA)
    • Int'l Joint Research / Invited
  • [Presentation] Non-adiabatic ab initio molecular dynamics study of electric properties of layered transition metal dichalcogenides2018

    • Author(s)
      Hiroyuki Kumazoe, Aravind Krishnamoorthy, Lindsay Bassman, Shogo Fukushima, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, F. Shimojo, and Prima Vashishta
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research / Invited
  • [Presentation] Effect of catalytic species on ethanol dissociation studied by ab initio molecular dynamics2018

    • Author(s)
      S. Fukuhara, M. Misawa, F. Shimojo, Y. Shibuta
    • Organizer
      The nineteenth International Conference on the Science and Application of Nanotubes and Low-dimensional Materials (NT18)
    • Int'l Joint Research
  • [Presentation] Ab initio molecular dynamic study of effect of acid-base modification on proton activity of oxide surface2018

    • Author(s)
      R. Sato, Y. Shibuta, F. Shimojo, S. Yamaguchi
    • Organizer
      The 19th International Conference on Solid State Protonic Conductors (SSPC-19)
    • Int'l Joint Research
  • [Presentation] Photo-induced lattice contraction in transition metal dichalcogenides2018

    • Author(s)
      H. Kumazoe, A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashlshta
    • Organizer
      14th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-14) in conjunction with 26th International Colloquium on Scanning Probe Microscopy (ICSPM26)
    • Int'l Joint Research
  • [Presentation] Static structure of amorphous Mg85Zn6Y9 alloy based on ab initio molecular dynamics simulations2018

    • Author(s)
      A. Koura, F. Shimojo, and S. Hosokawa
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
  • [Presentation] First-principles molecular-dynamics study of static structure of liquid Fe-Si under pressure2018

    • Author(s)
      S. Nakaguchi, M. Misawa, A. Koura, Y. Nakajima, and F. Shimojo
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
  • [Presentation] First principles study of the magnetic properties of manganese oxide nanosheets2018

    • Author(s)
      R. Fukudome, M. Hara, A. Funatsu, and F. Shimojo
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
  • [Presentation] Determination of Melting Temperature of Rb from Thermodynamic Integration based on First-principles Calculations2018

    • Author(s)
      E. Ushijima, A. Koura, and F. Shimojo
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
  • [Presentation] Effects of various substituents on dielectric constant of polyethylene: a first-principles study2018

    • Author(s)
      S. Fukushima, H. Kumazoe, M. Misawa, S. Tiwari, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    • Organizer
      International Symposium on Advanced Materials Having Multi-Degrees-of-Freedom (ISAMMDoF2018)
    • Int'l Joint Research
  • [Presentation] Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials2018

    • Author(s)
      K. Liu, S. Tiwari, C. Sheng, A. Krishnamoorthy, S. Hong, P. Rajak, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta, M. Kunaseth, S. Naserifar, W. A. Goddard III, Y. Luo, Nichols A. Romero, and F. Shimojo
    • Organizer
      ScalA18: 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systemsheld in conjunction with SC18
    • Int'l Joint Research
  • [Presentation] Melting Curve of Alkali Metals Determined by First-principles Thermodynamic Integration2018

    • Author(s)
      E. Ushijima, A. Koura, and F. Shimojo
    • Organizer
      The 13th International Student Conference on Advanced Science and Technology (The 13th ICAST 2018 Manila)
    • Int'l Joint Research
  • [Presentation] Local atomic structure of liquid Fe-Si under pressures2018

    • Author(s)
      S. Nakaguchi, M. Misawa, A. Koura, Y. Nakajima, and F. Shimojo
    • Organizer
      The 13th International Student Conference on Advanced Science and Technology (The 13th ICAST 2018 Manila)
    • Int'l Joint Research
  • [Presentation] Effects of various substituent on dielectric constant of polyethylene based on first-principle calculations2018

    • Author(s)
      S. Fukushima, H. Kumazoe, M. Misawa, S. Tiwari, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    • Organizer
      The 13th International Student Conference on Advanced Science and Technology (The 13th ICAST 2018 Manila)
    • Int'l Joint Research
  • [Presentation] Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering2018

    • Author(s)
      I-C. Tung, A. Krishnamoorthy, S.r Sadasivam, H. Zhou, Q. Zhang, K. Seyler, G. Clark, E. Mannebach, C. M. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S.n Song, S. Nelson, H. Kumazoe, F. Shimojo, P. Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg, H. Wen
    • Organizer
      APS March Meeting 2019
    • Int'l Joint Research
  • [Presentation] 第一原理分子動力学法に基づくアモルファスMg85Zn6Y9合金の静的構造2018

    • Author(s)
      高良明英,下條冬樹,細川伸也
    • Organizer
      日本物理学会2018年秋季大会
  • [Presentation] 第一原理計算による高圧下での液体Fe-Siの構造と輸送特性2018

    • Author(s)
      中口慎也,三澤賢明,高良明英,中島陽一,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
  • [Presentation] 酸化マンガンナノシートの磁性の第一原理的研究2018

    • Author(s)
      福留凌輔,原正大, 船津麻美,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
  • [Presentation] Fe2SiO4における圧力誘起アモルファス化現象の第一原理分子動力学シミュレーション2018

    • Author(s)
      三澤賢明,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
  • [Presentation] 非断熱第一原理分子動力学法による遷移金属ダイカルコゲナイドの光誘起ダイナミクス2018

    • Author(s)
      熊添博之,A. Krishnamoorthy,L. Bassman,R. K. Kalia, A. Nakano,下條冬樹, P. Vashishta
    • Organizer
      日本物理学会2018年秋季大会
  • [Presentation] 第一原理計算に基づく熱力学積分を用いたアルカリ金属の融解曲線の決定II2018

    • Author(s)
      牛島栄作,高良明英,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
  • [Presentation] 第一原理計算による高温高圧下における液体Mg2SiO4中の原子の拡散機構II2018

    • Author(s)
      氏原航,三澤賢明,高良明英,若林大佑,下條冬樹
    • Organizer
      日本物理学会2018年秋季大会
  • [Presentation] 第一原理計算に基づく様々な置換基によるポリエチレンの比誘電率への影響2018

    • Author(s)
      福島省吾,熊添博之,三澤賢明,S. Tiwari,下條冬樹,R. K. Kalia, A. Nakano, P. Vashishta
    • Organizer
      日本物理学会2018年秋季大会
  • [Presentation] 酸化物表面の酸塩基修飾によるプロトン伝導性の変化2018

    • Author(s)
      佐藤龍平,澁田靖,下條冬樹,山口周
    • Organizer
      第14回固体イオニクスセミナー
  • [Presentation] 第一原理計算によるLa2NiO(4+delta)の電子状態の検討2018

    • Author(s)
      中村江利,三澤賢明,下條冬樹,松田元秀
    • Organizer
      平成30年度日本セラミックス協会 九州支部 秋季研究発表会

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Published: 2019-12-27  

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