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Hierarchical simulation of higher-order structure of polymer

Planned Research

Project AreaDiscrete Geometric Analysis for Materials Design
Project/Area Number 17H06464
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

Aoyagi Takeshi  国立研究開発法人産業技術総合研究所, 材料・化学領域, 総括研究主幹 (50786241)

Project Period (FY) 2017-06-30 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥52,130,000 (Direct Cost: ¥40,100,000、Indirect Cost: ¥12,030,000)
Fiscal Year 2021: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2020: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2019: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2018: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2017: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Keywordsブロックコポリマー / ミクロ相分離 / ニューラルネットワーク / 粗視化分子動力学 / 自己無撞着場理論 / 熱可塑性エラストマー / 軟質樹脂 / 高分子高次構造 / ネットワーク構造 / 深層学習 / マルチフラクタル / 粗視化シミュレーション / パーシステントホモロジー / 機械学習 / 計算機シミュレーション / ネットワーク / SCF / 自己無撞着場 / 相分離
Outline of Final Research Achievements

In order to improve the properties of soft resin materials widely used in daily life, such as elastic fibers and synthetic leather, we developed methodologies to acceralate material design using computer simulation and AI. These materials are composed of polymers in which different components are connected (block copolymers) and exhibit multi phase complex structures (microphase-separated structure) because the different components do not mix. We have established a methodology to efficiently predict the elastic properties from the structue of block copolymers and microphase-separation, and have shown the way to design materials that exhibit the desired elastic properties for various applications.

Academic Significance and Societal Importance of the Research Achievements

本研究において、工業的にも、日々の生活にも広く用いられているゴム、樹脂等の高分子材料の性能を、試行錯誤を繰り返すことなく計算機シミュレーションとAIで設計し、最小限の実験で開発を行うことが出来る道筋を提案した。特に分子から実在の材料まで幅広いスケールを対象として計算機シミュレーションとAIを適用することは、学術的にも先端技術であり、このような方法論が広く普及すれば省資源、カーボンニュートラル実現などに寄与するという意味で社会的意義も大きい

Report

(6 results)
  • 2021 Annual Research Report   Final Research Report ( PDF )
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (40 results)

All 2022 2021 2020 2019 2018

All Journal Article (15 results) (of which Peer Reviewed: 14 results,  Open Access: 11 results) Presentation (25 results) (of which Int'l Joint Research: 13 results,  Invited: 14 results)

  • [Journal Article] Coarse-grained molecular dynamics study of elasticity of block copolymers with cubic symmetrical morphology2022

    • Author(s)
      Aoyagi Takeshi
    • Journal Title

      Polymer

      Volume: 243 Pages: 124624-124624

    • DOI

      10.1016/j.polymer.2022.124624

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Optimization of the elastic properties of block copolymers using coarse-grained simulation and an artificial neural network2022

    • Author(s)
      Aoyagi Takeshi
    • Journal Title

      Computational Materials Science

      Volume: 207 Pages: 111286-111286

    • DOI

      10.1016/j.commatsci.2022.111286

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Deep learning-based estimation of Flory-Huggins parameter of A-B block copolymers from cross-sectional images of phase-separated structures2021

    • Author(s)
      K. Hagita, T. Aoyagi, Y. Abe, S. Genda, T. Honda
    • Journal Title

      Sci Rep

      Volume: 11(1) Issue: 1 Pages: 12322-12322

    • DOI

      10.1038/s41598-021-91761-8

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Prediction of Stress-Strain Curve of Block Copolymers Using Transfer Learning of 3D Convolutional Neural Network.2021

    • Author(s)
      川口裕靖, 伊藤真利子, 青柳岳司, 大西立顕
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 20 Issue: 3 Pages: 100-102

    • DOI

      10.2477/jccj.2021-0037

    • NAID

      130008122399

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] High-throughput prediction of stress-strain curves of thermoplastic elastomer model block copolymers by combining hierarchical simulation and deep learning2021

    • Author(s)
      Aoyagi Takeshi
    • Journal Title

      MRS Advances

      Volume: 6 Issue: 2 Pages: 32-36

    • DOI

      10.1557/s43580-021-00008-1

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Evaluation of the Slip-Spring Dissipative Particle Dynamics Code for Practical Studies in Polymer Rheology2021

    • Author(s)
      Aoyagi Takeshi
    • Journal Title

      Nihon Reoroji Gakkaishi

      Volume: 49 Issue: 2 Pages: 79-86

    • DOI

      10.1678/rheology.49.79

    • NAID

      130008038522

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Deep learning model for predicting phase diagrams of block copolymers2021

    • Author(s)
      Aoyagi Takeshi
    • Journal Title

      Computational Materials Science

      Volume: 188 Pages: 110224-110224

    • DOI

      10.1016/j.commatsci.2020.110224

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Multi-Scale and Multi-Physics Simulations for Soft Materials2020

    • Author(s)
      青柳 岳司
    • Journal Title

      JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS

      Volume: 65 Issue: 11 Pages: 653-658

    • DOI

      10.18914/tribologist.65.11_653

    • NAID

      130007939798

    • ISSN
      0915-1168, 2189-9967
    • Year and Date
      2020-11-15
    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantification of microphase separated structures from the viewpoint of multifractal2020

    • Author(s)
      Mariko Ito, Sadato Yamanaka, Takeshi Aoyagi and Takaaki Ohnishi
    • Journal Title

      Proceedings of the 2020 International Symposium on Nonlinear Theory and its Applications (NOLTA2020)

      Volume: 1 Pages: 480-483

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Topological data analysis for microdomain patterns of block copolymer2020

    • Author(s)
      Yoh-ichi Mototake, Sadato Yamanaka, Takeshi Aoyagi, Takaaki Ohnishi and Kenji Fukumizu
    • Journal Title

      Proceedings of the 2020 International Symposium on Nonlinear Theory and its Applications (NOLTA2020)

      Volume: 1 Pages: 517-520

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Free Energy Estimation of Metastable Structures of Block Copolymers using Topological Data Analysis2020

    • Author(s)
      本武 陽一、山中 貞人、青柳 岳司、大西 立顕、福水 健次
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 19 Issue: 4 Pages: 169-171

    • DOI

      10.2477/jccj.2021-0009

    • NAID

      130008031793

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Largest Connected Component and Free Energy of Microphase Separated Structures.2020

    • Author(s)
      KAWAGUCHI Hironobu、ITO Mariko I.、YAMANAKA Sadato、AOYAGI Takeshi、OHNISHI Takaaki
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 19 Issue: 4 Pages: 136-138

    • DOI

      10.2477/jccj.2021-0001

    • NAID

      130008021858

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Multifractal Analysis of Microphase Separated Structure in Block Copolymers2019

    • Author(s)
      ITO Mariko I.、YAMANAKA Sadato、AOYAGI Takeshi、OHNISHI Takaaki
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 18 Issue: 5 Pages: 214-216

    • DOI

      10.2477/jccj.2019-0043

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Computational Simulation for the Study of the Shape and Size of Polymer Chains by Using Coarse-grained Molecular Model2019

    • Author(s)
      AOYAGI Takeshi
    • Journal Title

      Oleoscience

      Volume: 19 Issue: 11 Pages: 469-474

    • DOI

      10.5650/oleoscience.19.469

    • NAID

      130007742442

    • ISSN
      1345-8949, 2187-3461
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 高分子材料へのマテリアルズ・インフォマティクスの適用事例2019

    • Author(s)
      青柳岳司
    • Journal Title

      工業材料

      Volume: 67 Pages: 69-74

    • Related Report
      2018 Annual Research Report
  • [Presentation] 階層的シミュレーションと深層学習による熱可塑性エラストマー弾性挙動の高速予測2021

    • Author(s)
      青柳 岳司
    • Organizer
      第70回高分子討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 高分子レオロジーの実用的研究のためのスリップスプリング散逸粒子動力学コードの評価2021

    • Author(s)
      青柳 岳司
    • Organizer
      第69回レオロジー討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 高分子界面・相分離構造を対象とした粗視化シミュレーション2021

    • Author(s)
      青柳 岳司
    • Organizer
      第179回粘着研究会例会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] High-throughput prediction and optimization of stress-strain curve of thermoplastic elastomer2021

    • Author(s)
      Takeshi Aoyagi
    • Organizer
      International Conference on Discrete Geometric Analysis for Materials Design
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] High-throughput prediction of stress-strain curve of thermoplastic elastomer2021

    • Author(s)
      Takeshi Aoyagi
    • Organizer
      Pacifichem 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 粗視化シミュレーションと深層学習による熱可塑性エラストマー弾性特性の高速予測2021

    • Author(s)
      青柳岳司
    • Organizer
      日本物理学会 第76回年次大会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] High-Throughput Prediction of Stress-Strain Curve of Thermoplastic Elastomer Model Block Copolymers with Various Chain Structure by Combining Hierarchical Simulation and Deep Learning2021

    • Author(s)
      Takeshi Aoyagi
    • Organizer
      APS March Meeting 2021
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] シミュレーションとAIによる高分子材料開発2020

    • Author(s)
      青柳岳司
    • Organizer
      第69回高分子討論会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 粗視化シミュレーションと機械学習の連携による高分子材料の高次構造設計2020

    • Author(s)
      青柳岳司
    • Organizer
      化学工学会第51回秋季大会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] High-Throughput Prediction of Stress-Strain Curve of Thermoplastic Elastomer Model Block Copolymers by Combining Hierarchical Simulation and Deep Learning2020

    • Author(s)
      Takeshi Aoyagi
    • Organizer
      2020 MRS Spring/Fall Meeting
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Predicting Stress-Strain Behavior of Thermoplastic Elastomer by Theoretical Calculation and Deep Learning2020

    • Author(s)
      Takeshi Aoyagi
    • Organizer
      APS March Meeting 2020
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational Study of the Microphase-Separated Structure and Elastic Property of Block Copolymers2019

    • Author(s)
      Takeshi Aoyagi
    • Organizer
      MRM2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] OCTAを基盤とする粗視化シミュレーションの産業利用2019

    • Author(s)
      青柳岳司
    • Organizer
      高分子学会講演会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 高分子界面・相分離を対象とした粗視化シミュレーション2019

    • Author(s)
      青柳岳司
    • Organizer
      接着界面科学研究会PartⅥ 第7回例会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Classification of Metastable Structures in Microphase-Separated Block Copolymers using Deep Learning2019

    • Author(s)
      Takeshi Aoyagi
    • Organizer
      International Symposium: Polymers and networks via topology and entanglement
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] シミュレーションとAIの連携による機能材料設計への取り組み2019

    • Author(s)
      青柳岳司
    • Organizer
      第67回関西CAE懇話会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] シミュレーションとインフォマティクスの融合による高分子材料開発の新展開2019

    • Author(s)
      青柳岳司
    • Organizer
      山口大学第4回ジョイントセミナー
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Theoretical Calculation and Machine Learning study for the Microphase-Separated Structure and Elastic Property of Block Copolymers2019

    • Author(s)
      Takeshi Aoyagi
    • Organizer
      Physical Aspects of Polymer Science 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 機械学習を用いたブロック共重合体におけるメソ構造の分類2019

    • Author(s)
      山中 貞人、青柳 岳司
    • Organizer
      日本物理学会第74年次大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Prediction of the Stable Morphology of Block Copolymer by using SCF Calculation and Deep Learning2019

    • Author(s)
      T. Aoyagi, S. Yamanaka
    • Organizer
      APS March meeting 2019
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Classification and prediction of the mesophases of block copolymers2019

    • Author(s)
      S. Yamanaka, T. Aoyagi
    • Organizer
      APS March meeting 2019
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational Study of the Morphology and Property of Block Copolymers2019

    • Author(s)
      T. Aoyagi
    • Organizer
      International Symposium: Polymers Meet Topology
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Challenge to Soft Material Development by Computer Simulation and Informatics2018

    • Author(s)
      T. Aoyagi
    • Organizer
      IPC2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 粗視化分子動力学によるジャイロイド相の弾性挙動解析2018

    • Author(s)
      青柳 岳司、山中 貞人
    • Organizer
      第 66回レオロジー討論会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Study of the Stress-Strain response of Co-continuous Phase of ABA Block Copolymer2018

    • Author(s)
      Takeshi Aoyagi
    • Organizer
      Bridging the Scales in Soft Matter Simulations
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited

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Published: 2017-07-04   Modified: 2023-01-30  

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