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A development of large-scale molecular dynamics simulation method for macromolecular systems

Research Project

Project/Area Number 25820065
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Thermal engineering
Research InstitutionNational Institute of Advanced Industrial Science and Technology (2015)
Keio University (2013-2014)

Principal Investigator

TAKAHASHI Kazuaki  国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 研究員 (60645208)

Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2015: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2014: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2013: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Keywords熱工学 / ナノマイクロ熱工学 / 分子動力学 / 巨大分子 / 高分子 / 分子間相互作用 / 液晶 / Langevin Dynamics / マルチスケール接続 / 相互作用計算 / Tree法 / LIPS法 / IPS法
Outline of Final Research Achievements

Polymeric materials are widely used in modern industry. However, a quantitative prediction of polymeric properties is still a challenge because the physical picture behind it is quite complicated. A combinational use of a molecular dynamics (MD) and Langevin dynamics (LD) is a promising approach to solve this problem. MD can quantitatively provide polymeric properties of short time phenomena, whereas LD can qualitatively provide these of long time phenomena. In this work, we attempted to quantitatively estimate polymeric properties of long time phenomena by interconnection of MD and LD. In order to achieve it, long time MD simulations (micro second order) were needed for macromolecular systems. Therefore a novel intermolecular interaction calculation method was developed for acceleration of MD simulations.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • Research Products

    (23 results)

All 2015 2014 2013

All Journal Article (6 results) (of which Peer Reviewed: 6 results,  Acknowledgement Compliant: 4 results) Presentation (17 results) (of which Invited: 4 results)

  • [Journal Article] Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal system2015

    • Author(s)
      Takuma Nozawa, Kazuaki Z Takahashi, Tetsu Narumi, Kenji Yasuoka
    • Journal Title

      Journal of computational chemistry

      Volume: 36 Issue: 32 Pages: 2406-2411

    • DOI

      10.1002/jcc.24222

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] An improvement of truncation method by a novel reaction field: Accurate computation for estimating methanol liquid-vapor interfacial systems2015

    • Author(s)
      Kazuaki Z. Takahashi
    • Journal Title

      Computational Materials Science

      Volume: 100 Pages: 191-194

    • DOI

      10.1016/j.commatsci.2014.11.019

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A determination of liquid-vapour interfacial properties for methanol using a linear-combination-based isotropic periodic sum2014

    • Author(s)
      Kazuaki Z. Takahashi, Kenji Yasuoka
    • Journal Title

      Molecular Simulation

      Volume: ahead-of-print Issue: 10-12 Pages: 1-6

    • DOI

      10.1080/08927022.2014.913791

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Application of isotropic periodic sum method for 4-pentyl-4'-cyanobiphenyl liquid crystal2014

    • Author(s)
      Takuma Nozawa, Kazuaki Z. Takahashi, Shun Kameoka, Tetsu Narumi, Kenji Yasuoka
    • Journal Title

      Molecular Simulation

      Volume: ahead-of-print Issue: 10-12 Pages: 1-9

    • DOI

      10.1080/08927022.2014.998210

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Design of a Reaction Field Using a Linear-Combination- Based Isotropic Periodic Sum Method2014

    • Author(s)
      Kazuaki Z. Takahashi
    • Journal Title

      Journal of Computational Chemistry

      Volume: 35 Issue: 11 Pages: 865-875

    • DOI

      10.1002/jcc.23562

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Truncation Effects of Shift Function Methods in Bulk Water Systems2013

    • Author(s)
      Kazuaki Z. Takahashi
    • Journal Title

      Entropy

      Volume: 15 Issue: 8 Pages: 3339-3354

    • DOI

      10.3390/e15083339

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] Evaluation of Viscoelastic Properties of Polyethylene Melt by Molecular Dynamics and Comparison with Coarse-Grained Molecular Dynamics2015

    • Author(s)
      西村龍斗、高橋和義、泰岡顕冶、増渕雄一
    • Organizer
      The 2015 International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
    • Place of Presentation
      Honolulu, USA
    • Year and Date
      2015-12-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 分子動力学法と粗視化分子動力学法を用いた高分子流体の粘弾性評価2015

    • Author(s)
      西村龍斗、高橋和義、泰岡顕冶、増渕雄一
    • Organizer
      第29回分子シミュレーション討論会
    • Place of Presentation
      朱鷺メッセ(新潟県)
    • Year and Date
      2015-12-01
    • Related Report
      2015 Annual Research Report
  • [Presentation] 高分子材料の機能予測を目指した新規分子動力学シミュレーション2015

    • Author(s)
      高橋和義
    • Organizer
      先端化学・材料技術部会 新素材分科会
    • Place of Presentation
      新化学技術推進協会(JACI)会議室(東京都)
    • Year and Date
      2015-11-20
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 鎖状高分子溶融体における全原子および粗視化分子動力学シミュレーションの相互接続2015

    • Author(s)
      高橋和義
    • Organizer
      第14回関東ソフトマター研究会
    • Place of Presentation
      慶應義塾大学矢上キャンパス(神奈川県)
    • Year and Date
      2015-08-08
    • Related Report
      2015 Annual Research Report
  • [Presentation] 粗視化分子シミュレーションの応用例~最近の研究から~2015

    • Author(s)
      高橋和義
    • Organizer
      近畿大学計算熱工学研究室セミナー
    • Place of Presentation
      近畿大学計算熱工学研究室(大阪府)
    • Year and Date
      2015-04-17
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 粗視化MDの応用例~マイクロバブルと高分子流体~2015

    • Author(s)
      高橋和義
    • Organizer
      第28期CAMMフォーラム本例会
    • Place of Presentation
      青山学院大学青山キャンパス、東京
    • Year and Date
      2015-01-09
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] ポリエチレンのUAモデルとKremer-Grestモデルの比較2014

    • Author(s)
      ◯西村龍斗、高橋和義、泰岡顕治、増渕雄一
    • Organizer
      2014年度高分子計算機科学研究会・高分子ナノテクノロジー研究会合同討論会
    • Place of Presentation
      東工大蔵前会館、東京
    • Year and Date
      2014-12-19
    • Related Report
      2014 Research-status Report
  • [Presentation] 分子動力学法とマルチスケール接続を利用した高分子の粘弾性予測法の開発2014

    • Author(s)
      ◯西村龍斗、高橋和義、泰岡顕治、増渕雄一
    • Organizer
      第28回分子シミュレーション討論会
    • Place of Presentation
      仙台市民会館、宮城
    • Year and Date
      2014-11-12 – 2014-11-14
    • Related Report
      2014 Research-status Report
  • [Presentation] Isotropic Periodic Sum 法を用いた液晶相転移の分子動力学シミュレーション2014

    • Author(s)
      ◯野澤拓磨、高橋和義、成見哲、泰岡顕治
    • Organizer
      第28回分子シミュレーション討論会
    • Place of Presentation
      仙台市民会館、宮城
    • Year and Date
      2014-11-12 – 2014-11-14
    • Related Report
      2014 Research-status Report
  • [Presentation] The effects of handling coulomb interaction on transport characteristic of liquid crystal system2014

    • Author(s)
      ◯Takuma Nozawa, Kazuaki Z. Takahashi, Tetsu Narumi, Kenji Yasuoka
    • Organizer
      International Symposium1on Extended Molecular Dynamics and Enhanced Sampling:Nose Dynamics 30 Years (NOSE30)
    • Place of Presentation
      慶應義塾大学三田キャンパス、東京
    • Year and Date
      2014-11-10 – 2014-11-11
    • Related Report
      2014 Research-status Report
  • [Presentation] 分子動力学法を起点としたマルチスケール接続による粘弾性予測法の開発2014

    • Author(s)
      ◯高橋和義、大和伸好、西村龍斗、泰岡顕治、増渕雄一
    • Organizer
      第63回高分子討論会
    • Place of Presentation
      長崎大学文教キャンパス、長崎
    • Year and Date
      2014-09-24 – 2014-09-26
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Molecular Dynamics simulation for liquid crystal system using isotropic periodic sum method2014

    • Author(s)
      ◯Takuma Nozawa, Kazuaki Z. Takahashi, Tetsu Narumi, Kenji Yasuoka
    • Organizer
      The 9th Liquid Matter Conference (Liquids 2014)
    • Place of Presentation
      University of Lisbon, Portugal
    • Year and Date
      2014-07-21 – 2014-07-25
    • Related Report
      2014 Research-status Report
  • [Presentation] Applications of a Linear-combination-based Isotropic Periodic Sum Method in Molecular Dynamics Simulations2013

    • Author(s)
      Kazuaki Z. Takahashi, Takuma Nozawa, Shun Kameoka, Donguk Suh, Tetsu Narumi, and Kenji Yasuoka
    • Organizer
      3rd International Conference on Molecular simulation (ICMS2013)
    • Place of Presentation
      Kobe (Japan)
    • Related Report
      2013 Research-status Report
  • [Presentation] Relaxation modulus connection between Atomistic and Coarse‑Grained Molecular Simulation of Polymer Melts using the Rouse Parameters2013

    • Author(s)
      Nobuyoshi Yamato, Iori Yonekawa, Kazuaki Z. Takahashi, Kenji Yasuoka, and Yuichi Masubuchi
    • Organizer
      3rd International Conference on Molecular simulation (ICMS2013)
    • Place of Presentation
      Kobe (Japan)
    • Related Report
      2013 Research-status Report
  • [Presentation] Molecular dynamics of 5CB with GPU accelerated Coulombic calculation2013

    • Author(s)
      Takuma Nozawa, Kazuaki Z. Takahashi, Tetsu Narumi, and Kenji Yasuoka
    • Organizer
      3rd International Conference on Molecular simulation (ICMS2013)
    • Place of Presentation
      Kobe (Japan)
    • Related Report
      2013 Research-status Report
  • [Presentation] 5CB液晶の秩序化における静電相互作用の影響2013

    • Author(s)
      野澤拓磨, 高橋和義, 成見哲, 泰岡顕治
    • Organizer
      熱工学コンファレンス2013
    • Place of Presentation
      青森
    • Related Report
      2013 Research-status Report
  • [Presentation] 棒状液晶の分子動力学シミュレーションにおける静電相互作用の影響2013

    • Author(s)
      野澤拓磨, 高橋和義, 成見哲, 泰岡顕治
    • Organizer
      第17回液晶化学研究会シンポジウム
    • Place of Presentation
      茨城
    • Related Report
      2013 Research-status Report

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Published: 2014-07-25   Modified: 2019-07-29  

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