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Development of micro~meso multiscale quantum simulator for functional polymer material design

Research Project

Project/Area Number 20H00588
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Review Section Medium-sized Section 60:Information science, computer engineering, and related fields
Research InstitutionKyushu University

Principal Investigator

Aoki Yuriko  九州大学, 総合理工学研究院, 教授 (10211690)

Project Period (FY) 2020-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥45,370,000 (Direct Cost: ¥34,900,000、Indirect Cost: ¥10,470,000)
Fiscal Year 2022: ¥13,130,000 (Direct Cost: ¥10,100,000、Indirect Cost: ¥3,030,000)
Fiscal Year 2021: ¥14,820,000 (Direct Cost: ¥11,400,000、Indirect Cost: ¥3,420,000)
Fiscal Year 2020: ¥17,420,000 (Direct Cost: ¥13,400,000、Indirect Cost: ¥4,020,000)
Keywords量子化学 / Elongation法 / 粗視化シミュレーション / 散逸分子動力学 / マルチスケール計算 / 機能性高分子設計 / 理論化学 / 電子状態 / マルチスケール / 相分離 / 散逸粒子動力学法 / 相分離シミュレーション / 励起状態 / 高分子 / 結合解離 / 高分子設計
Outline of Research at the Start

計算科学分野におけるシミュレーションは、量子化学的扱いによるミクロな電子状態と、定性的なマクロ物性を狙う粗視化動力学などが、別世界で展開されている。しかしそれらをつなぐマルチスケールな汎用計算手法は世界的にも存在しない。申請者らが開発してきた超効率的かつ超高精度Elongation法の理論や技術を高度化し、分子動力学法や粗視化モデルと連成することによりメソスケールに拡張する。さらにElongation法により効率的に算出できる多くのデータを活用したニューラルネットワーク(NN)法を実行するELG-NN法を構築し、汎用性の高い高分子物性予測のためのマルチスケール量子シミュレータを構築する。

Outline of Final Research Achievements

Simulations in the field of computational science are developed in a different world between microscopic electronic states by quantum chemical treatment and coarse-grained dynamics that aim at macroscopic properties. However, although the development of hardware for supercomputers and quantum computers is under rapid progress, the software to link them hardly exists.The super-efficient and precise Elongation(ELG) method is a unique and innovative method that overcomes the disadvantages of conventional quantum chemistry (difficulty in calculating a large amount of data). Furthermore, by combining the ELG method with machine learning, we will construct a unique multi-scale quantum simulator with high generality. As practical applications, we will perform DNA-molecules searching, cross-linking reactions between polymers, analyze photodegradation, and elucidate and design the mechanism and functionals of entangled polymers.

Academic Significance and Societal Importance of the Research Achievements

計算化学および計算物理の分野はスパコンの発展とともに急速な進歩を遂げたものの、計算対象として、ミクロスケールとメゾスケールを連結する計算ソフトは未だ存在しない。機械学習等のAIが科学技術にも取り入れられる昨今にあるが、材料設計を行う上で、記述子として実験データしか頼れない状況ではAIの利用価値は低い。現実の材料が発現する物性はマクロ的に目に見える性質であっても、その原理は目に見えないミクロな電子構造分子構造に起因するものある。ミクロ~メゾ~ひいてはマクロをつないで計算するソフトを構築することは、企業が材料合成前に計算科学で設計できる意義、ミクロ情報から物性原理を見出す学理構築の意義がある。

Report

(5 results)
  • 2023 Final Research Report ( PDF )
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • 2020 Comments on the Screening Results   Annual Research Report
  • Research Products

    (53 results)

All 2024 2023 2022 2021 2020 Other

All Int'l Joint Research (12 results) Journal Article (14 results) (of which Int'l Joint Research: 7 results,  Peer Reviewed: 14 results) Presentation (27 results) (of which Int'l Joint Research: 10 results,  Invited: 4 results)

  • [Int'l Joint Research] Jagiellonian University(ポーランド)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] South China Normal University(中国)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] University of Saarland(ドイツ)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] Saint Petersburg State University(ロシア連邦)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] Swinburne University of Technology(オーストラリア)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] Jagiellonian University(ポーランド)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] South China Normal University(中国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] University of Saarland(ドイツ)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] Saint Petersburg State University(ロシア連邦)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] Jagiellonian University(ポーランド)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] South China Normal University(中国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] University of Saarland(ドイツ)

    • Related Report
      2020 Annual Research Report
  • [Journal Article] Theoretical design of durable and strong polycarbonates against photodegradation2024

    • Author(s)
      Huang Xiao、Orimoto Yuuichi、Aoki Yuriko
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 26 Issue: 1 Pages: 57-61

    • DOI

      10.1039/d3cp03533f

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Effects of fluid flow on the rate limiting for CO2 capture by an AEEA containing membrane2023

    • Author(s)
      Higashino Makoto、Aso Daiki、Yamashita Yosei、Orimoto Yuuichi、Aoki Yuriko
    • Journal Title

      Journal of Environmental Chemical Engineering

      Volume: 11 Issue: 5 Pages: 110820-110820

    • DOI

      10.1016/j.jece.2023.110820

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Fast and Accurate Calculation of the UV?Vis Spectrum with the Modified Local Excitation Approximation2023

    • Author(s)
      Mashkovtsev Denis、Orimoto Yuuichi、Aoki Yuriko
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 19 Issue: 16 Pages: 5548-5562

    • DOI

      10.1021/acs.jctc.3c00266

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Multiscale investigation for CO2 capture using membrane with AEEA: Significance of fluid flow and AEEA content to CO2 permeance2023

    • Author(s)
      Higashino Makoto、Aso Daiki、Orimoto Yuuichi、Aoki Yuriko
    • Journal Title

      International Journal of Heat and Mass Transfer

      Volume: 201 Pages: 123564-123564

    • DOI

      10.1016/j.ijheatmasstransfer.2022.123564

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Local electronic structure analysis by <i>ab initio</i> elongation method: A benchmark using DNA block polymers2022

    • Author(s)
      Orimoto Yuuichi、Hisama Keisuke、Aoki Yuriko
    • Journal Title

      The Journal of Chemical Physics

      Volume: 156 Issue: 20 Pages: 204114-204114

    • DOI

      10.1063/5.0087726

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Why does 2-(2-aminoethylamino)ethanol have superior CO<sub>2</sub> separation performance to monoethanolamine? A computational study2022

    • Author(s)
      Aso Daiki、Orimoto Yuuichi、Higashino Makoto、Taniguchi Ikuo、Aoki Yuriko
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 24 Issue: 23 Pages: 14172-14176

    • DOI

      10.1039/d2cp01136k

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules2021

    • Author(s)
      Hisama Keisuke、Orimoto Yuuichi、Pomogaeva Anna、Nakatani Kazuhiko、Aoki Yuriko
    • Journal Title

      The Journal of Chemical Physics

      Volume: 155 Issue: 4 Pages: 044110-044110

    • DOI

      10.1063/5.0050096

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Quantum chemistry?machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push-pull polymers2021

    • Author(s)
      Ivonina Mariia V.、Orimoto Yuuichi、Aoki Yuriko
    • Journal Title

      The Journal of Chemical Physics

      Volume: 154 Issue: 12 Pages: 124107-124107

    • DOI

      10.1063/5.0040342

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] A thermally robust and strongly oxidizing surface of WO<sub>3</sub> hydrate nanowires for electrical aldehyde sensing with long-term stability2021

    • Author(s)
      Zhang Guozhu、Hosomi Takuro、Mizukami Wataru、Liu Jiangyang、Nagashima Kazuki、Takahashi Tsunaki、Kanai Masaki、Sugiyama Takeharu、Yasui Takao、Aoki Yuriko、Baba Yoshinobu、Ho Johnny C.、Yanagida Takeshi
    • Journal Title

      Journal of Materials Chemistry A

      Volume: 9 Issue: 9 Pages: 5815-5824

    • DOI

      10.1039/d0ta11287a

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theoretical Analysis of Properties of Ground and Excited States for Photodissociation of the C-O Bond in Polycarbonates2021

    • Author(s)
      Huang Xiao、Orimoto Yuuichi、Aoki Yuriko
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 125 Issue: 31 Pages: 6662-6673

    • DOI

      10.1021/acs.jpca.1c03074

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: A significant role of water molecule2021

    • Author(s)
      Aso,D., Orimoto,Y., Higashino,M., Taniguchi,I. and Aoki,Y.
    • Journal Title

      Chemical Physics Letters

      Volume: 783 Pages: 139070-139070

    • DOI

      10.1016/j.cplett.2021.139070

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nonlinear optical properties of push-pull systems containing [2.2]paracyclophane: Theoretical study via elongation method2020

    • Author(s)
      Ivonina Mariia V.、Orimoto Yuuichi、Aoki Yuriko
    • Journal Title

      Chemical Physics Letters

      Volume: 755 Pages: 137760-137760

    • DOI

      10.1016/j.cplett.2020.137760

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers2020

    • Author(s)
      Mashkovtsev Denis、Mizukami Wataru、Korchowiec Jacek、Stachowicz‐Ku?nierz Anna、Aoki Yuriko
    • Journal Title

      Journal of Computational Chemistry

      Volume: 41 Issue: 25 Pages: 2203-2212

    • DOI

      10.1002/jcc.26389

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Microscopic Hopping Mechanism of an Isolated PTCDA Molecule on a Reactive Ge(001) Surface2020

    • Author(s)
      Shiota Tomoya、Mizukami Wataru、Tochihara Hiroshi、Yagyu Kazuma、Suzuki Takayuki、Aoki Yuriko
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 124 Issue: 45 Pages: 24704-24712

    • DOI

      10.1021/acs.jpcc.0c05858

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Presentation] Through-space/Through-bond method for analyzing molecular orbital interactions and its application to DNA mutations2023

    • Author(s)
      M. Ivonina, Y. Orimoto, and Y. Aoki
    • Organizer
      The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Novel Polycarbonate Material Design of Light-Resistance: a Theoretical Investigation, The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)2023

    • Author(s)
      X. Huang, Y. Orimoto, and Y. Aoki
    • Organizer
      The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Order-N Elongation method for highly accurate bio/material design2023

    • Author(s)
      Y. Aoki, Y. Orimoto
    • Organizer
      The 10th edition of the conference of The Asia Pacific Association of Theoret
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Mutagenesis in methylated DNA: a quantum chemical insight via Through-space/bond orbital interaction analysis2023

    • Author(s)
      M. Ivonina, Y. Orimoto, and Y. Aoki
    • Organizer
      第17回分子科学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 軌道間相互作用を記述子とした分子構造と導電特性の関係予測2023

    • Author(s)
      Y. Orimoto, Y. Aoki
    • Organizer
      第17回分子科学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Order-N Elongation method toward multiscale calculations2023

    • Author(s)
      Yuriko Aoki, Yuuichi Orimoto
    • Organizer
      TACC2023
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Order-N Elongation method for highly accurate bio/material design2023

    • Author(s)
      Y. Aoki, Y. Orimoto
    • Organizer
      The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Through-space/Through-bond method for analyzing molecular orbital interactions and its application to DNA mutations2023

    • Author(s)
      M. Ivonina, Y. Orimoto, Y. Aoki
    • Organizer
      The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Novel Polycarbonate Material Design of Light-Resistance: a Theoretical Investigation2023

    • Author(s)
      X. Huang, Y. Orimoto, Y. Aoki
    • Organizer
      The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Elongation法と散逸粒子動力学法の結合による高精度粗視化シミュレーション法の開発2022

    • Author(s)
      折本 裕一,麻生 大樹,青木 百合子
    • Organizer
      第16回分子科学討論会
    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
  • [Presentation] Theoretical exploitation of novel light-resistant polycarbonate material design2022

    • Author(s)
      X. Huang,Y. Orimoto,and Y. Aoki
    • Organizer
      第16回分子科学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Modified Local Excitation Approximation for fast and accurate TDDFT calculations in photoactive center of macromolecules2022

    • Author(s)
      D. Mashkovtsev, Y. Orimoto,and Y. Aoki
    • Organizer
      第16回分子科学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Exploring the mutagenesis mechanism in DNA damaged by O6-methylguanine via through-space/bond orbital interaction analysis2022

    • Author(s)
      M. Ivonina, Y. Orimoto,and Y. Aoki
    • Organizer
      第16回分子科学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Computational analysis of local electronic structures in block sequence DNA/RNA via elongation method and neural networks2022

    • Author(s)
      Yuuichi Orimoto, Keisuke Hisama, Yuriko Aoki
    • Organizer
      ISNAC2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Exploring the mutagenesis mechanism in DNA damaged by O6-methylguanine via through-space/bond orbital interaction analysis2022

    • Author(s)
      M. Ivonina, Y. Orimoto,Y. Aoki
    • Organizer
      第16回分子科学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Modified Local Excitation Approximation for fast and accurate TDDFT calculations in photoactive center of macromolecules2022

    • Author(s)
      D. Mashkovtsev, Y. Orimoto,Y. Aoki
    • Organizer
      第16回分子科学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Theoretical exploitation of novel light-resistant polycarbonate material design2022

    • Author(s)
      X. Huang,Y. Orimoto,Y. Aoki
    • Organizer
      第16回分子科学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Material Science2021

    • Author(s)
      Y. Aoki
    • Organizer
      Material Science in HPC, Riken International HPC Summer School 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Elongation method and machine learning for computational design of functional organic polymers2021

    • Author(s)
      M. Ivonina, Y. Orimoto, Y. Aoki
    • Organizer
      Riken International HPC Summer School 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Fast calculation of electron excitations based on Regional Localized Molecular Orbitals2021

    • Author(s)
      D. Mashkovtsev,Y. Orimoto, Y. Aoki
    • Organizer
      第15回分子科学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Theoretical analysis on properties of ground and excited states for photodissociation of C-O bond in polycarbonate2021

    • Author(s)
      X. Huang,Y. Orimoto,Y. Aoki
    • Organizer
      第15回分子科学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 多階層エロンゲーション法の構築及びDNAバルジ認識分子探索への応用2021

    • Author(s)
      久間 圭祐,折本 裕一,Pomogaeva Anna,中谷 和彦,青木 百合子
    • Organizer
      第15回分子科学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Quantum chemistry-machine learning combined approach for computational design of functional polymers for nonlinear optics application2021

    • Author(s)
      M. Ivonina,Y. Orimoto,Y. Aoki
    • Organizer
      第15回分子科学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Elongation法による巨大系電子状態の高精度ハイスループット演算と機械学習連携2021

    • Author(s)
      折本 裕一, 青木 百合子
    • Organizer
      第15回分子科学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] エロンゲーション法と機械学習の連携によるDNAブロックポリマーの高効率局所電子構造解析2021

    • Author(s)
      久間 圭祐, 折本裕一, 青木 百合子
    • Organizer
      第70回高分子討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Si及びGe(001)表面ダイマーのフリップフロップ運動の原子レベルメカニズム2021

    • Author(s)
      塩田知弥, 栃原浩, 水上渉, 折本裕一, 青木百合子
    • Organizer
      日本物理学会2021年秋季大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 第一原理計算と動的モンテカルロ・シミュレーションによるGe(001)表面上のPTCDA分子の研究2020

    • Author(s)
      塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子
    • Organizer
      日本物理学会2020年秋季大会
    • Related Report
      2020 Annual Research Report

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Published: 2020-04-28   Modified: 2025-01-30  

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