Molecular mechanism for confined liquid in slit and tube pores

• Project/Area Number: 24360084
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Thermal engineering
• Research Institution: Keio University
• Principal Investigator: YASUOKA Kenji 慶應義塾大学, 理工学部, 教授 (40306874)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Project Status: Completed (Fiscal Year 2014)
• Budget Amount: ¥18,200,000 (Direct Cost: ¥14,000,000、Indirect Cost: ¥4,200,000); Fiscal Year 2014: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000); Fiscal Year 2013: ¥6,890,000 (Direct Cost: ¥5,300,000、Indirect Cost: ¥1,590,000); Fiscal Year 2012: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
• Keywords: 分子シミュレーション / スリット型細孔 / チューブ型細孔 / 相転移 / 相図 / 分子動力学 / スリット型 / チューブ型 / 細孔 / スリット / チューブ / シミュレーション

Outline of Final Research Achievements

Confined liquid in nanoscale slit and tube pores is ubiquitous in nature, for example, in biological cell systems minerals, and microporous materials. In this study we applied molecular simulation methods to clarify the phase diagram in slit and tube pores. Isobaric-multithermal, multibaric-isothermal, multibaric-multithermal methods were adopted.

Research Products

• [Journal Article] Liquid-solid and solid-solid phase transition of monolayer water: High-density rhombic monolayer ice (2014)
  • Author(s): T. Kaneko, J. Bai, K. Yasuoka, A. Mitsutake, and X.C. Zeng
  • Journal Title: Journal of Chemical Physics Volume: 140 Issue: 18 Pages: 184507-184507
  • DOI: 10.1063/1.4874696
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Vesicle Cell under Collision with Janus or Homogeneous Nanoparticle: Translocation Dynamics and Late-Stage Morphology (2013)
  • Author(s): Arai, N., Yasuoka, K., Zeng, X.C.
  • Journal Title: Nanoscale Volume: 5 Issue: 19 Pages: 9089-9100
  • DOI: 10.1039/c3nr02024j
  • Peer Reviewed
• [Journal Article] New Computational Approach to Determine Liquid-Solid Phase Equilibria of Water Confined to Slit Nanopores (2013)
  • Author(s): (2) T. Kaneko, J. Bai, K. Yasuoka, A. Mitsutake, and X.C. Zeng
  • Journal Title: J. Chem. Theo. Compt. Volume: 9 Issue: 8 Pages: 3299-3310
  • DOI: 10.1021/ct400221h
  • Peer Reviewed
• [Journal Article] Understanding Molecular Motor Walking along Microtubule: A Themo-sensitive Asymmetric Brownian Motor Driven by Bubble Formation (2013)
  • Author(s): Arai, N. Yasuoka, K. Koishi, T. Ebisuzaki, T. Zeng, X.C.
  • Journal Title: J. Am. Chem. Soc. Volume: 135 Issue: 23 Pages: 8616-8624
  • DOI: 10.1021/ja402014u
  • Peer Reviewed
• [Journal Article] Self-Assembly of Triblock Janus Nanoparticle in Nanotube (2013)
  • Author(s): Arai, N., Yasuoka, K., and Zeng, X. C.
  • Journal Title: Journal of Chemical Theory and Computation Volume: 9 Issue: 1 Pages: 179-187
  • DOI: 10.1021/ct3007748
  • Peer Reviewed
• [Presentation] 散逸粒子動力学法を用いた Janus 粒子水溶液のシミュレーション (2014)
  • Author(s): 荒井規允，泰岡顕治，Xiao Cheng Zeng
  • 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（宮城県・仙台市）
  • Year and Date: 2014-11-12 – 2014-11-14
• [Presentation] Monte Carlo simulation of chiral liquid crystals with large pitch distances (2014)
  • Author(s): Brumby, P., Yasuoka, K.
  • Organizer: International Symposium on 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（東京都・港区）
  • Year and Date: 2014-11-10 – 2014-11-11
• [Presentation] Free energy surface of Water Confined in Slit Pores (2014)
  • Author(s): Kaneko, T., Bai, J., Yasuoka, K., Mitsutake, A. and Zeng, X. C.
  • Organizer: International Symposium on 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（東京都・港区）
  • Year and Date: 2014-11-10 – 2014-11-11
• [Presentation] Self-assemby of triblock Janus nanoparticles solutions confined to a nanoslit using dissipative particle dynamics simulation (2014)
  • Author(s): Arai, N., Yasuoka, K., and Zeng, X.C.
  • Organizer: The 9th Liquid Matter Conference (Liquids 2014)
  • Place of Presentation: リスボン（ポルトガル）
  • Year and Date: 2014-07-21 – 2014-07-25
• [Presentation] Phase transitions of water confined between two parallel hydrophobic surfaces (2014)
  • Author(s): Kaneko, T., Bai, J., Yasuoka, K., Mitsutake, A., and Zeng, X.C.
  • Organizer: The 9th Liquid Matter Conference (Liquids 2014)
  • Place of Presentation: リスボン（ポルトガル）
  • Year and Date: 2014-07-21 – 2014-07-25
• [Presentation] Molecular Simulation of Confined Water and Aqueous Solution (2013)
  • Author(s): Kenji Yasuoka
  • Organizer: 3rd International Conference on Molecular Simulation(ICMS2013)
  • Place of Presentation: 神戸
  • Invited
• [Presentation] Molecular Simulation of Confined Fluid (2013)
  • Author(s): Kenji Yasuoka
  • Organizer: The 4th International Symposium on Micro and Nano Technology
  • Place of Presentation: 上海
  • Invited
• [Presentation] 散逸粒子動力学シミュレーションによるナノチューブ内におけるトリブロック Janus粒子の自己集合構造 (2012)
  • Author(s): 荒井規允, 泰岡顕治, X. C. Zeng
  • Organizer: 第26回分子シミュレーション討論会
  • Place of Presentation: 福岡
  • Year and Date: 2012-11-27
• [Presentation] ナノ細孔中の分子の固液平衡条件を決定するための新規手法の開発 (2012)
  • Author(s): 金子敏宏, J. Bai,泰岡顕治,光武亜代理, X. C. Zeng
  • Organizer: 第26回分子シミュレーション討論会
  • Place of Presentation: 福岡
  • Year and Date: 2012-11-26
• [Presentation] Multibaric-multithermal ensemble simulation of water confined in slit pores (2012)
  • Author(s): 金子敏宏, 泰岡顕治, 光武亜代理, X. C. Zeng
  • Organizer: The 6th Mini-Symposium on Liquids
  • Place of Presentation: 福岡
  • Year and Date: 2012-06-23
• [Presentation] 拡張アンサンブル分子動力学法によるスリット型細孔中に閉じ込められた水分子の融点の推定 (2012)
  • Author(s): 金子敏宏, 泰岡顕治, 光武亜代理, X. C. Zeng
  • Organizer: 第49回日本伝熱シンポジウム
  • Place of Presentation: 富山
  • Year and Date: 2012-05-30