Hybrid density functional theory for polymer/surfactant systems

• Project/Area Number: 26287096
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Biological physics/Chemical physics/Soft matter physics
• Research Institution: Tohoku University
• Principal Investigator: Kawakatsu Toshihiro 東北大学, 理学研究科, 教授 (20214596)
• Project Period (FY): 2014-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥16,380,000 (Direct Cost: ¥12,600,000、Indirect Cost: ¥3,780,000); Fiscal Year 2016: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000); Fiscal Year 2015: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000); Fiscal Year 2014: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
• Keywords: ソフトマター / 膜 / 高分子 / ハイブリッドモデル / 自己無撞着場理論 / 液晶 / 生体膜 / 結晶化 / 膜透過 / ファイバー / 粗視化分子モデル / ハイブリッド理論 / 界面活性剤膜 / 粘弾性 / 配向秩序 / 高分子構造・物性 / 計算物理 / モデル化 / 統計力学 / ナノ材料 / 自己無撞着場 / フェーズフィールド法 / 粗視化分子シミュレーション

Outline of Final Research Achievements

The present study aims to develop and extend the hybrid approach for soft matter where different descriptions are combined together, and to apply it to 1) shape deformation of closed membranes induced by enclosing isotropic/anisotropic fluids, structure of stalk when two membranes are connected, chemical details and hydrodynamic effects on micellar structures, 2) interaction between a membrane and liquid crystal through anchoring effect, and 3) ordering processes of polymer chains in biological fibers.

Research Products

• [Journal Article] Coarse-Grained Molecular Simulation Model for Gecko Feet Keratin (2018)
  • Author(s): Kenkoh S. Endoh, Toshihiro Kawakatsu, and Florian Mueller-Plathe
  • Journal Title: J. Phys. Chem. B Volume: 122 Issue: 8 Pages: 2203-2212
  • DOI: 10.1021/acs.jpcb.7b10481
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Translocation of a vesicle through a narrow hole across a membrane (2018)
  • Author(s): Petch Khunpetch, Xingkun Man, Toshihiro Kawakatsu, and Masao Doi
  • Journal Title: J. Chem. Phys. Volume: 148 Issue: 13
  • DOI: 10.1063/1.5013677
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Orientation-shape coupling between liquid crystal and membrane through the anchoring effect (2017)
  • Author(s): Shun Okushima and Toshihiro Kawakatsu
  • Journal Title: Phys. Rev. E Volume: 96 Issue: 5
  • DOI: 10.1103/physreve.96.052704
  • Peer Reviewed
• [Journal Article] Modeling induction period of polymer crystallization (2017)
  • Author(s): Hiroshi Yokota and Toshihiro Kawakatsu
  • Journal Title: Polymer Volume: 129 Pages: 189-200
  • DOI: 10.1016/j.polymer.2017.09.022
  • NAID: 130006245910
  • Peer Reviewed
• [Journal Article] Self-Assembly of Carbon Nanotubes in Polymer Melts: Simulation of Structural and Electrical Behaviour by Hybrid Particle-Field Molecular Dynamics (2017)
  • Author(s): Ying Zhao, Maksym Byshkin, Yue Cong, Toshihiro Kawakatsu, Liberata Guadagno, Antonio De Nicola, Naisen Yu, Giuseppe Milano, and Bin Donga
  • Journal Title: Nanoscale Volume: 13 Issue: 34 Pages: 15538-15552
  • DOI: 10.1039/c6nr03304k
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Combining Cell-Based Hydrodynamics with Hybrid Particle-Field Simulations: Efficient and Realistic Simulation of Structuring Dynamics (2017)
  • Author(s): G. J. A. Sevink, Friederike Schmid, Toshihiro Kawakatsu and Giuseppe Milano
  • Journal Title: Soft Matter Volume: 13 Issue: 8 Pages: 1594-1623
  • DOI: 10.1039/c6sm02252a
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Self Assembly of Triton X-100 in water solutions: A Multiscale Simulation Study Linking Mesoscale to Atomistic Models (2015)
  • Author(s): Antonio De Nicola, Toshihiro Kawakatsu, Camillo Rosano, Massimo Celino, Mattia Rocco, and Giuseppe Milano
  • Journal Title: J. Chem. Theory Computation Volume: 11 Issue: 10 Pages: 4959-4971
  • DOI: 10.1021/acs.jctc.5b00485
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Soft confinement for polymer solutions (2014)
  • Author(s): Yutaka Oya and Toshihiro Kawakatsu
  • Journal Title: EPL Volume: 107 Issue: 2 Pages: 28003-28003
  • DOI: 10.1209/0295-5075/107/28003
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Generation of Well Relaxed All Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations (2014)
  • Author(s): Antonio De Nicola, Toshihiro Kawakatsu, and Giuseppe Milano
  • Journal Title: J. Chem. Theory Comput. Volume: 10 Issue: 12 Pages: 5651-5667
  • DOI: 10.1021/ct500492h
  • Peer Reviewed
• [Presentation] アンカリングを介した液晶と膜との相互作用II (2017)
  • Author(s): 奥島駿, 川勝年洋
  • Organizer: 日本物理学会第72回年次大会
  • Place of Presentation: 大阪大学吹田キャンパス(大阪府豊中市）
  • Year and Date: 2017-03-20
• [Presentation] 高分子結晶化の初期過程における密度と配向の関係 (2017)
  • Author(s): 横田宏, 川勝年洋
  • Organizer: 日本物理学会第72回年次大会
  • Place of Presentation: 大阪大学吹田キャンパス(大阪府豊中市）
  • Year and Date: 2017-03-18
• [Presentation] Bridging microscopic and mesoscopic properties in multiscale modeling of polymer melts and composite systems (2017)
  • Author(s): Toshihiro Kawakatsu
  • Organizer: CDMSI International Workshop on “Scale bridging for the atomistic design of high performance materials
  • Place of Presentation: Station Conference Tokyo(東京都千代田区）
  • Year and Date: 2017-02-21
  • Int'l Joint Research / Invited
• [Presentation] 高分子濃厚系の相分離構造の動力学 (2017)
  • Author(s): 川勝年洋
  • Organizer: 高分子学会東北支部講演会
  • Place of Presentation: 東北大学片平キャンパス多元物質科学研究所(宮城県仙台市）
  • Year and Date: 2017-02-07
  • Invited
• [Presentation] 高分子結晶化初期過程における密度プロファイルと動力学 (2017)
  • Author(s): 横田宏、川勝年洋
  • Organizer: 第66回高分子討論会
• [Presentation] 高分子/界面活性剤系の相分離にともなう構造形成過程 (2017)
  • Author(s): 川勝年洋
  • Organizer: 日本物理学会2017年秋季大会
  • Invited
• [Presentation] 末端修飾ブロック高分子溶液の平行平面間における秩序無秩序転移 (2017)
  • Author(s): 佐藤春樹, 川勝年洋
  • Organizer: 日本物理学会2017年秋季大会
• [Presentation] Mesoscopic simulations on phase separation of polymer/membrane systems (2017)
  • Author(s): Toshihiro Kawakatsu
  • Organizer: The 9th Conference of the Asian Consortium on Computational Materials Science (ACCMS9)
  • Int'l Joint Research / Invited
• [Presentation] 平均場理論解説 (2017)
  • Author(s): 川勝年洋
  • Organizer: 第22回高分子計算機科学研究会講座
  • Invited
• [Presentation] Dynamics of dense polymer blends and blockcopolymer systems (2016)
  • Author(s): Toshihiro Kawakatsu
  • Organizer: CECAM Workshop on “Multiscale Simulation Methods for Soft Matter Systems”
  • Place of Presentation: Technische Universitaet Darmstadt（Darmstadt, Germany)
  • Year and Date: 2016-10-06
  • Int'l Joint Research / Invited
• [Presentation] Phase separation dynamics of polymer blends and blockcopolymer systems (2016)
  • Author(s): Toshihiro Kawakatsu
  • Organizer: The A3 mini-Workshop on Soft matter
  • Place of Presentation: 北京航空航天大学, Beijin, China
  • Year and Date: 2016-03-23
  • Int'l Joint Research / Invited
• [Presentation] 膜近傍における液晶配向と膜法線の相関 (2016)
  • Author(s): 奥島駿, 川勝年洋
  • Organizer: 日本物理学会 第71回年次大会
  • Place of Presentation: 東北学院大学,仙台市
  • Year and Date: 2016-03-19
• [Presentation] モデル多成分生体膜の理論的研究 (2015)
  • Author(s): 上町 正志、川勝 年洋
  • Organizer: 第5回ソフトマター研究会
  • Place of Presentation: 東北大学青葉山キャンパス,仙台市
  • Year and Date: 2015-12-17
• [Presentation] 液晶が膜に及ぼす影響 (2015)
  • Author(s): 奥島 駿、川勝 年洋
  • Organizer: 第5回ソフトマター研究会
  • Place of Presentation: 東北大学青葉山キャンパス,仙台市
  • Year and Date: 2015-12-17
• [Presentation] 液晶秩序化に伴う界面張力の変化 (2015)
  • Author(s): 奥島駿，川勝年洋
  • Organizer: 日本物理学会 2015年秋季大会
  • Place of Presentation: 関西大学・千里山キャンパス,大阪府吹田市
  • Year and Date: 2015-09-16
• [Presentation] Dynamic Self-Consistent Field Theory for Entangled Polymer Systems (2015)
  • Author(s): Toshihiro Kawakatsu
  • Organizer: Lorentz Center Workshop on “The Future of Multi-Scale Soft Matter Modeling”
  • Place of Presentation: Lorentz Center, Leiden University, Leiden, The Netherlands
  • Year and Date: 2015-08-31
  • Int'l Joint Research / Invited
• [Presentation] Coarse-grained structures and dynamics of amphiphilic systems (2015)
  • Author(s): Toshihiro Kawakatsu
  • Organizer: KITPC/ITP-CAS Workshop on “Controlled Structural Formation of Soft Matter”
  • Place of Presentation: Kavli Institute of Theoretical Physics China, Beijing, China
  • Year and Date: 2015-08-03
  • Int'l Joint Research / Invited
• [Presentation] 粒子－連続場ハイブリッド法を用いた高分子/膜系の組織構造と動力学 (2015)
  • Author(s): 川勝年洋
  • Organizer: 第18回理論化学討論会
  • Place of Presentation: 大阪大学,大阪府豊中市
  • Year and Date: 2015-05-20
• [Presentation] 液晶アンカリングと単層膜物性の相関 (2014)
  • Author(s): 奥島駿、川勝年洋
  • Organizer: 日本物理学会2014年秋期大会
  • Place of Presentation: 中部大学・春日井キャンパス(春日井)
  • Year and Date: 2014-09-07 – 2014-09-10
• [Presentation] Hybrid field theories for complex domains in olymer/membrane systems (2014)
  • Author(s): Toshihiro Kawakatsu
  • Organizer: Computational condensed matter: advances and challenges (CompMat2014)(PreSymposium)
  • Place of Presentation: Whitehaven, The Lake District, UK,
  • Year and Date: 2014-09-07 – 2014-09-09
  • Invited
• [Presentation] Field theories for shape deformations of vesicles (2014)
  • Author(s): Toshihiro Kawakatsu
  • Organizer: Computational condensed matter: advances and challenges (CompMat2014)(Main Symposium)
  • Place of Presentation: Whitehaven, The Lake District, UK
  • Year and Date: 2014-09-07 – 2014-09-09
  • Invited