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Quantum molecular dynamics study on ion flow phenomena at locally broken surfaces

Research Project

Project/Area Number 23686032
Research Category

Grant-in-Aid for Young Scientists (A)

Allocation TypeSingle-year Grants
Research Field Fluid engineering
Research InstitutionOsaka University

Principal Investigator

DOI KENTARO  大阪大学, 基礎工学研究科, 准教授 (20378798)

Project Period (FY) 2011-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥23,270,000 (Direct Cost: ¥17,900,000、Indirect Cost: ¥5,370,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2012: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2011: ¥14,300,000 (Direct Cost: ¥11,000,000、Indirect Cost: ¥3,300,000)
Keywords分子流体力学 / マイクロ・ナノデバイス / 数値解析 / 流体工学 / 量子分子動力学法 / 計算物理 / イオン流動 / 数理モデル / 可視化
Outline of Final Research Achievements

In this study, fundamental research works were performed in the field of quantum molecular science, suggesting some novel techniques. It was found that in a confined liquid phase, where an ion concentration could be highly polarized, electrohydrodynamic flows were induced by a low applied voltage of about 2 V. This new finding is expected to open the door to expand the application of electrokinetics. We discussed the improvement of molecular flow dynamics to treat charge transport phenomena according to molecular dynamics in chemical reaction systems. A novel time expansion method of molecular orbitals was suggested as an alternation of conventional ab initio methods. Furthermore, an efficient method was discussed, focusing on a procedure to count up possible states in symmetric systems based on Burnside's lemma.

Report

(5 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Annual Research Report
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • Research Products

    (47 results)

All 2015 2014 2013 2012 2011 Other

All Journal Article (15 results) (of which Peer Reviewed: 15 results,  Open Access: 1 results) Presentation (29 results) (of which Invited: 1 results) Remarks (3 results)

  • [Journal Article] Electrohydrodynamic Flow through a 1 mm2 Cross-Section Pore Placed in an Ion-Exchange Membrane2015

    • Author(s)
      Kentaro DOI, Ayako YANO, and Satoyuki KAWANO
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 119 Issue: 1 Pages: 228-237

    • DOI

      10.1021/jp5071538

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Observation of Electrohydrodynamic Flow through a Pore in Ion-Exchange Membrane2015

    • Author(s)
      Ayako YANO, Kentaro DOI, and Satoyuki KAWANO
    • Journal Title

      International Journal of Chemical Engineering and Applications

      Volume: 6 Pages: 254-257

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Theoretical Model of Overpotential at Interfaces in Polymer Electrolyte Fuel Cells2015

    • Author(s)
      Kentaro DOI, Hiroki HASHIZUME, and Satoyuki KAWANO
    • Journal Title

      International Journal of Chemical Engineering and Applications

      Volume: 6 Pages: 243-249

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Current-Voltage Characteristics of Oxygen Reduction Reaction near Platinum Surfaces2015

    • Author(s)
      Sawanya SUWANNAWONG, Kentaro DOI, and Satoyuki KAWANO
    • Journal Title

      International Journal of Chemical Engineering and Applications

      Volume: 6 Pages: 237-242

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study of the Transpore Velocity Control of Single-Stranded DNA2014

    • Author(s)
      Weixin QIAN, Kentaro DOI, Satoshi UEHARA, Kaito MORITA, and Satoyuki KAWANO
    • Journal Title

      International Journal of Molecular Sciences

      Volume: 15 Issue: 8 Pages: 13817-13832

    • DOI

      10.3390/ijms150813817

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Nonequilibrium Ionic Response of Biased Mechanically Controllable Break Junction (MCBJ) Electrodes2014

    • Author(s)
      Kentaro DOI, Makusu TSUTSUI, Takahito OHSHIRO, Chih-Chun CHIEN, Michael ZWOLAK, Masateru TANIGUCHI, Tomoji KAWAI, Satoyuki KAWANO, and Massimiliano Di VENTRA
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 118 Issue: 7 Pages: 3758-3765

    • DOI

      10.1021/jp409798t

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] DNA Manipulation and Separation in Sublithographic-Scale Nanowire Array2013

    • Author(s)
      Takao YASUI, Sakon RAHONG, Koki MOTOYAMA, Takeshi YANAGIDA, Qiong WU, Noritada KAJI, Masaki KANAI, Kentaro DOI, Kazuki NAGASHIMA, Masanobu TOKESHI, Masateru TANIGUCHI, Satoyuki KAWANO, Tomoji KAWAI, and Yoshinobu BABA
    • Journal Title

      ACS Nano

      Volume: 7 Issue: 4 Pages: 3029-3035

    • DOI

      10.1021/nn4002424

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Physicochemical Aspects of Single Molecular Junction: Application to the Bases of ssDNA2013

    • Author(s)
      Pawel SZAREK, Sawanya SUWANNAWONG, Kentaro DOI, and Satoyuki KAWANO
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 117 Issue: 20 Pages: 10809-10817

    • DOI

      10.1021/jp402414n

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Self-Assembly of 50 bp poly(dA)・poly(dT) DNA on Highly Oriented Pyrolytic Graphite via Atomic Force Microscopy Observation and Molecular Dynamics Simulation2013

    • Author(s)
      Kentaro DOI, Hiroshi TAKEUCHI, Ryosuke NII, Shingo AKAMATSU, Toshiya KAKIZAKI, and Satoyuki KAWANO
    • Journal Title

      The Journal of Chemical Physics

      Volume: 139 Issue: 8

    • DOI

      10.1063/1.4818595

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reaction-Diffusion Wave Model for Self-Assembled Network Formation of Poly(dA)・Poly(dT) DNA on Mica and HOPG Surfaces2012

    • Author(s)
      Kentaro DOI, Yukihiro TOYOKITA, Shingo AKAMATSU, and Satoyuki KAWANO
    • Journal Title

      Computer Methods in Biomechanics and Biomedical Engineering

      Volume: iFirst article Issue: 6 Pages: 1-17

    • DOI

      10.1080/10255842.2012.723701

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dissociative Adsorption of H2 Molecules on Steric Graphene Surface: Ab Initio MD Study based on DFT2012

    • Author(s)
      Kentaro DOI, Ikumi ONISHI, and Satoyuki KAWANO
    • Journal Title

      Computational and Theoretical Chemistry

      Volume: 994 Pages: 54-64

    • DOI

      10.1016/j.comptc.2012.06.013

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study of Electric Current in DNA Base Molecules Trapped between Nanogap Electrodes2012

    • Author(s)
      Kentaro DOI, Yuki NISHIOKA, and Satoyuki KAWANO
    • Journal Title

      Computational and Theoretical Chemistry

      Volume: 999 Pages: 203-214

    • DOI

      10.1016/j.comptc.2012.08.039

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Characterization of polymer structures based on Burnside's lemma2011

    • Author(s)
      K.Doi, K.Kato, S.Kawano
    • Journal Title

      Physical Review E

      Volume: Vol.84 Issue: 1

    • DOI

      10.1103/physreve.84.011805

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Model of Nanoparticle Detection Mechanism in Microchannel with Gating Probe Electrodes2011

    • Author(s)
      K.Doi, M.Ueda, S.Kawano
    • Journal Title

      Journal of Computational Science and Technology

      Volume: 5 Issue: 2 Pages: 78-88

    • DOI

      10.1299/jcst.5.78

    • NAID

      130000791941

    • ISSN
      1881-6894
    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio molecular dynamics of H_2 dissociative adsorption on graphene surface2011

    • Author(s)
      K.Doi, I.Onishi, S.Kawano
    • Journal Title

      CMES : Computer Modeling in Engineering & Sciences

      Volume: Vol.77 Pages: 113-136

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Presentation] イオン交換膜を介したEHD流れの可視化および電気計測2015

    • Author(s)
      矢野絢子,土井謙太郎,川野聡恭
    • Organizer
      日本機械学会 関西支部 第90期定時総会講演会
    • Place of Presentation
      京都大学
    • Year and Date
      2015-03-16 – 2015-03-17
    • Related Report
      2014 Annual Research Report
  • [Presentation] Theoretical Study on Current-Voltage Characteristics of Oxygen Reduction Reaction near Platinum Surfaces2014

    • Author(s)
      Sawanya SUWANNAWONG, Kentaro DOI, and Satoyuki KAWANO
    • Organizer
      2014 3rd International Conference on Chemical Science and Engineering (ICCSE2014)
    • Place of Presentation
      Phuket, Thailand
    • Year and Date
      2014-12-27 – 2014-12-28
    • Related Report
      2014 Annual Research Report
  • [Presentation] A Theoretical Model of Overpotential at Interfaces in Polymer Electrolyte Fuel Cells2014

    • Author(s)
      Kentaro DOI, Hiroki HASHIZUME, and Satoyuki KAWANO
    • Organizer
      2014 3rd International Conference on Chemical Science and Engineering (ICCSE2014)
    • Place of Presentation
      Phuket, Thailand
    • Year and Date
      2014-12-27 – 2014-12-28
    • Related Report
      2014 Annual Research Report
  • [Presentation] Observation of Electrohydrodynamic Flow through a Pore in Ion-Exchange Membrane2014

    • Author(s)
      Ayako YANO, Kentaro DOI, and Satoyuki KAWANO
    • Organizer
      2014 3rd International Conference on Chemical Science and Engineering (ICCSE2014)
    • Place of Presentation
      Phuket, Thailand
    • Year and Date
      2014-12-27 – 2014-12-28
    • Related Report
      2014 Annual Research Report
  • [Presentation] 電解質溶液におけるイオンと分子の流動現象2014

    • Author(s)
      土井謙太郎
    • Organizer
      日本機械学会 関西支部 第15回秋季技術交流フォーラム
    • Place of Presentation
      兵庫県立大学
    • Year and Date
      2014-11-01
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 基板表面の影響を受ける自己集合化パターン形成の反応拡散モデル2014

    • Author(s)
      土井謙太郎,川野聡恭
    • Organizer
      日本機械学会 第92期流体工学部門講演会
    • Place of Presentation
      富山大学
    • Year and Date
      2014-10-25 – 2014-10-26
    • Related Report
      2014 Annual Research Report
  • [Presentation] 電解質溶液におけるイオン流動現象の可視化観察2014

    • Author(s)
      矢野絢子,土井謙太郎,川野聡恭
    • Organizer
      日本機械学会 第92期流体工学部門講演会
    • Place of Presentation
      富山大学
    • Year and Date
      2014-10-25 – 2014-10-26
    • Related Report
      2014 Annual Research Report
  • [Presentation] DNAの自己集合化構造における断片長の影響2014

    • Author(s)
      土井謙太郎,松岡理人,新居良介,川野聡恭
    • Organizer
      日本機械学会 2014年度年次大会
    • Place of Presentation
      東京電機大学
    • Year and Date
      2014-09-07 – 2014-09-10
    • Related Report
      2014 Annual Research Report
  • [Presentation] 電解質溶液における非定常イオン流の可視化2014

    • Author(s)
      矢野絢子,土井謙太郎,川野聡恭
    • Organizer
      日本機械学会 2014年度年次大会
    • Place of Presentation
      東京電機大学
    • Year and Date
      2014-09-07 – 2014-09-10
    • Related Report
      2014 Annual Research Report
  • [Presentation] 対称性を有する表面におけるパターン形成の反応拡散モデル2014

    • Author(s)
      土井謙太郎,新居良介,川野聡恭
    • Organizer
      日本機械学会関西支部第89期定時総会講演会
    • Place of Presentation
      大阪府立大学中百舌鳥キャンパス
    • Related Report
      2013 Annual Research Report
  • [Presentation] Ab Initio Approach to Current-Voltage Characteristics of DNA Base Molecules2013

    • Author(s)
      Sawanya SUWANNAWONG, Pawel SZAREK, Kentaro DOI, and Satoyuki KAWANO
    • Organizer
      The 4th TSME International Conference on Mechanical Engineering
    • Place of Presentation
      Pattaya, Thailand
    • Related Report
      2013 Annual Research Report
  • [Presentation] Theoretical Study of Nonequilibrium Ion Transport near Biased Electrode2013

    • Author(s)
      Kentaro DOI, Makusu TSUTSUI, Takahito OHSHIRO, Masateru TANIGUCHI, Tomoji KAWAI, Massimiliano DI VENTRA, and Satoyuki KAWANO
    • Organizer
      The 4th TSME International Conference on Mechanical Engineering
    • Place of Presentation
      Pattaya, Thailand
    • Related Report
      2013 Annual Research Report
  • [Presentation] Dynamics and Self-Assembled Pattern Formation of Short DNA Fragments2013

    • Author(s)
      Kentaro DOI, Ryosuke NII, Hiroshi TAKEUCHI, and Satoyuki KAWANO
    • Organizer
      Tenth International Conference on Flow Dynamics
    • Place of Presentation
      Sendai, Japan
    • Related Report
      2013 Annual Research Report
  • [Presentation] Langevin Dynamics Simulation of Single-Stranded DNA Translocation though Nanopore in External Non-Uniform Electric Field2013

    • Author(s)
      Weixin QIAN, Kentaro DOI, and Satoyuki KAWANO
    • Organizer
      The 15th International Conference on Biomedical Engineering
    • Place of Presentation
      Singapore National University, Singapore
    • Related Report
      2013 Annual Research Report
  • [Presentation] Fractal Dimension of Self-Assembled 50 bp Poly(dA)・Poly(dT) DNA on HOPG Surface2013

    • Author(s)
      Ryosuke NII, Hiroshi TAKEUCHI, Kentaro DOI, and Satoyuki KAWANO
    • Organizer
      The 15th International Conference on Biomedical Engineering
    • Place of Presentation
      Singapore National University, Singapore
    • Related Report
      2013 Annual Research Report
  • [Presentation] Theoretical Study of Non-Equilibrium Ionic Response near Electrode Surface2013

    • Author(s)
      Kentaro DOI, Makusu TSUTSUI, Takahito OHSHIRO, Masateru TANIGUCHI, Tomoji KAWAI, Massimiliano DI VENTRA, and Satoyuki KAWANO
    • Organizer
      The 15th International Conference on Biomedical Engineering
    • Place of Presentation
      Singapore National University, Singapore
    • Related Report
      2013 Annual Research Report
  • [Presentation] ナノ流路におけるDNAの電気泳動に関する粗視化分子動力学解析2013

    • Author(s)
      銭偉欣,森田介斗,土井謙太郎,川野聡恭
    • Organizer
      日本機械学会2013年度年次大会
    • Place of Presentation
      岡山大学津島キャンパス
    • Related Report
      2013 Annual Research Report
  • [Presentation] 微小電極表面におけるイオン電流の過渡応答に関する理論モデル2013

    • Author(s)
      土井謙太郎,筒井真楠,大城敬人,谷口正輝,川合知二,川野聡恭
    • Organizer
      日本機械学会2013年度年次大会
    • Place of Presentation
      岡山大学津島キャンパス
    • Related Report
      2013 Annual Research Report
  • [Presentation] poly(dA)・poly(dT)DNA断片による自己集合化ネットワーク形成のダイナミクス2013

    • Author(s)
      土井謙太郎,新居良介,竹内博,松岡理人,川野聡恭
    • Organizer
      日本機械学会 第91期 流体工学部門講演会
    • Place of Presentation
      九州大学伊都キャンパス
    • Related Report
      2013 Annual Research Report
  • [Presentation] Application of Reaction-Diffusion Wave to Self-Assembled Network Structures of DNA2012

    • Author(s)
      Kentaro DOI, Yukihiro TOYOKITA, and Satoyuki KAWANO
    • Organizer
      The 10th International Symposium on Computer Methods in Biomechanics and Biomedical Engineering
    • Place of Presentation
      Berlin, Germany
    • Related Report
      2012 Annual Research Report
  • [Presentation] Molecular Dynamics Simulations for DNA Deformations Affected by Nanopillars with Applied Electric Voltages2012

    • Author(s)
      Kaito MORITA, Kentaro DOI, Sakon RAHONG, Takeshi YANAGIDA, Tomoji KAWAI, and Satoyuki KAWANO
    • Organizer
      The 10th International Symposium on Computer Methods in Biomechanics and Biomedical Engineering
    • Place of Presentation
      Berlin, Germany
    • Related Report
      2012 Annual Research Report
  • [Presentation] Coarse-Grained Molecular Dynamics Simulations of Self-Assembled DNA Structures on HOPG surfaces2012

    • Author(s)
      Hiroshi TAKEUCHI, Ryosuke NII, Kentaro DOI, and Satoyuki KAWANO
    • Organizer
      The 10th International Symposium on Computer Methods in Biomechanics and Biomedical Engineering
    • Place of Presentation
      Berlin, Germany
    • Related Report
      2012 Annual Research Report
  • [Presentation] リチウムイオンと極性溶媒分子の相互作用に関する粗視化モデルの構築および評価2012

    • Author(s)
      西山裕太,土井謙太郎,川野聡恭
    • Organizer
      日本機械学会2012年度年次大会
    • Place of Presentation
      金沢大学角間キャンパス
    • Related Report
      2012 Annual Research Report
  • [Presentation] 陽イオンに覆われたHOPG基板上でのDNA自己集合化に関する分子動力学解析2012

    • Author(s)
      新居良介,竹内博,土井謙太郎,川野聡恭
    • Organizer
      日本機械学会2012年度年次大会
    • Place of Presentation
      金沢大学角間キャンパス
    • Related Report
      2012 Annual Research Report
  • [Presentation] 極性溶媒分子との相互作用を考慮したリチウムイオン流動の理論モデルと分子流動解析2011

    • Author(s)
      土井謙太郎, 川野聡恭
    • Organizer
      日本機械学会2011年度年次大会
    • Place of Presentation
      東京工業大学大岡山キャンパス(東京都)
    • Year and Date
      2011-09-14
    • Related Report
      2011 Annual Research Report
  • [Presentation] 配向性を有する鎖状高分子の力場決定に対する群論の応用2011

    • Author(s)
      土井謙太郎, 川野聡恭
    • Organizer
      流体力学会年会2011
    • Place of Presentation
      首都大学東京南大沢キャンパス(東京都)
    • Year and Date
      2011-09-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] Development of an Electron Scattering Model to Detect Differences in DNA Base Molecules2011

    • Author(s)
      Y.Nishioka, K.Doi, S.Kawano
    • Organizer
      ASME-JSME-KSME Joint Fluids Engineering Conference 2011
    • Place of Presentation
      ACT City Congress Center Shizuoka, Japan
    • Year and Date
      2011-07-25
    • Related Report
      2011 Annual Research Report
  • [Presentation] Improvement of Proton Conduction in PEFC by Applying External Perturbations2011

    • Author(s)
      H.Hashizume, K.Doi, S.Kawano
    • Organizer
      ASME-JSME-KSME Joint Fluids Engineering Conference 2011
    • Place of Presentation
      ACT City Congress Center Shizuoka, Japan
    • Year and Date
      2011-07-25
    • Related Report
      2011 Annual Research Report
  • [Presentation] Theoretical Development of Predicted Iteration Method for Considering Electron Dynamics in Quantum Molecular Dynamics2011

    • Author(s)
      K.Doi, S.Kawano
    • Organizer
      ASME-JSME-KSME Joint Fluids Engineering Conference 2011
    • Place of Presentation
      ACT City Congress Center Shizuoka, Japan
    • Year and Date
      2011-07-25
    • Related Report
      2011 Annual Research Report
  • [Remarks] 大阪大学基礎工学研究科機能創成専攻川野研究室

    • URL

      http://bnf.me.es.osaka-u.ac.jp/

    • Related Report
      2014 Annual Research Report
  • [Remarks] 大阪大学基礎工学研究科機能創成専攻川野研究室

    • URL

      http://bnf.me.es.osaka-u.ac.jp

    • Related Report
      2013 Annual Research Report
  • [Remarks]

    • URL

      http://bnf.me.es.osaka-u.ac.jp/

    • Related Report
      2011 Annual Research Report

URL: 

Published: 2011-04-06   Modified: 2019-07-29  

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