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Theoretical design and experimental realization of multifunctional nanoporous materials for advanced energy and medical applications

Research Project

Project/Area Number 17H03122
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Inorganic industrial materials
Research InstitutionTohoku University

Principal Investigator

Belosludov Rodion  東北大学, 金属材料研究所, 准教授 (10396517)

Co-Investigator(Kenkyū-buntansha) 松田 亮太郎  名古屋大学, 工学研究科, 教授 (00402959)
川添 良幸  東北大学, 未来科学技術共同研究センター, 名誉教授 (30091672)
竹谷 敏  国立研究開発法人産業技術総合研究所, 計量標準総合センター, 上級主任研究員 (40357421)
大村 亮  慶應義塾大学, 理工学部(矢上), 教授 (70356666)
Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥15,860,000 (Direct Cost: ¥12,200,000、Indirect Cost: ¥3,660,000)
Fiscal Year 2019: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
Fiscal Year 2018: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2017: ¥8,710,000 (Direct Cost: ¥6,700,000、Indirect Cost: ¥2,010,000)
Keywordsナノポーラス材料 / 包接水和物 / 金属有機構造体 / コンピューター・シミュレーション / ホスト-ゲスト相互作用 / ガス貯蔵・分離 / 熱力学的特性 / 水素結合ネットワーク / Nanoporous materials / Clathrate hydrate / Metal-organic framework / Computer simulation / guest-host interaction / gas storage/separation / hermodynamic properties / 高効率ゲストホスト化合物設計 / thermodynamic properties
Outline of Final Research Achievements

The obtained results provide a new route to study the electronic, dynamic and thermodynamic properties of nanoporous materials with complex compositions of adsorbed gases. It allows us to calculate the gas storage capacity and thermodynamic stability without recourse to any empirical parameter fitting. The role and nature of weak interactions into nanoporous materials was evaluated in order to permit atomistic-level control in the design of porous structures. The gas storage capacity and thermodynamic conditions of selected nanoporous materials were calculated. Understanding the guest-host interactions on the stability of nanoporous materials provide the molecular-level keys to explain the complex structure-property relationship of these materials. The project involve collaboration between experimental and theoretical groups by providing information to experimentalists. This support the experimental exploration of ecologically clean storage materials and drug delivery systems.

Academic Significance and Societal Importance of the Research Achievements

現在のプロジェクトで得られた成果は重要で時宜を得たものである。得られた結果は、エネルギーおよび健康問題解決用に優れた特性を有する新しい種類の材料として、ソフトナノポーラス材料の実用化を支援する。 現在知られている材料と比較して、有効性、価格、安全性に優れている。本研究で提案する計算アプローチと適用された実験手法は、科学的予測から工業応用までにかかる時間を短縮し、急速に発展している現代社会の動きをより持続可能な方法で支援できる。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (32 results)

All 2020 2019 2018 2017

All Journal Article (18 results) (of which Int'l Joint Research: 18 results,  Peer Reviewed: 18 results,  Open Access: 2 results) Presentation (14 results) (of which Int'l Joint Research: 13 results,  Invited: 5 results)

  • [Journal Article] Transformation of hydrogen bond network during CO2 clathrate hydrate dissociation2020

    • Author(s)
      Gets Kirill、Belosludov Vladimir、Zhdanov Ravil、Bozhko Yulia、Belosludov Rodion、Subbotin Oleg、Marasanov Nikita、Kawazoe Yoshiyuki
    • Journal Title

      Applied Surface Science 2020

      Volume: 499 Pages: 143644-143644

    • DOI

      10.1016/j.apsusc.2019.143644

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Equilibrium temperature and dissociation heat of tetrabutylphosphonium acrylate (TBPAc) ionic semi-clathrate hydrate as a medium for the hydrate-based thermal energy storage system2020

    • Author(s)
      K. Nemoto, T. Ikeda, H. Mori, S. Alavi, S. Takeya and R. Ohmura
    • Journal Title

      JOURNAL OF CHEMICAL THERMODYNAMICS 2020

      Volume: Volume: 144 Pages: 106088-106088

    • DOI

      10.1016/j.jct.2020.106088

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Pseudo-Gated Adsorption with Negligible Volume Change Evoked by Halogen-Bond Interaction in the Nanospace of MOFs2020

    • Author(s)
      P. Kanoo, R. Matsuda, H. Sato, L. Li, N. Hosono and S. Kitagawa
    • Journal Title

      CHEMISTRY-A EUROPEAN JOURNAL 2020

      Volume: Volume: 26 Issue: 10 Issue: 10 Pages: 2148-2153

    • DOI

      10.1002/chem.201904703

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Direct observation of dimethyl sulfide trapped by MOF proving efficient removal of sulfur impurities2020

    • Author(s)
      M. Morita, A. Yonezu, S. Kusaka, A. Hori, Y. Ma and R. Matsuda
    • Journal Title

      RSC ADVANCES 2020

      Volume: Volume: 10 Issue: 8 Issue: 8 Pages: 4710-4714

    • DOI

      10.1039/c9ra09702c

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] The nano-structural inhomogeneity of dynamic hydrogen bond network of TIP4P/2005 water2020

    • Author(s)
      V. Belosludov, K Gets, R Zhdanov, V Malinovsky, Y Bozhko, R Belosludov, N Surovtsev, O Subbotin and Y. Kawazoe
    • Journal Title

      Scientific Reports 2020

      Volume: Volume: 10 Issue: 1 Pages: 7323-7323

    • DOI

      10.1038/s41598-020-64210-1

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Understanding hysteresis in carbon dioxide sorption in porous metal-organic frameworks2019

    • Author(s)
      S. A. Sapchenko, M. O. Barsukova, R. V. Belosludov, K. A. Kovalenko, D. G. Samsonenko, A. S. Poryvaev, A. M. Sheveleva, M. V. Fedin, A. S. Bogomyakov, D. N. Dybtsev, M. Schroder, and V. M. Fedin
    • Journal Title

      INORGANIC CHEMISTRY 2019

      Volume: Volume: 58 Issue: 10 Issue: 10 Pages: 6811-6820

    • DOI

      10.1021/acs.inorgchem.9b00016

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Phase diagram and composition of water based crystalline phases in hydrogen - Water binary system2019

    • Author(s)
      R. K. Zhdanov, Yu. Yu. Bozhko, V. R. Belosludov, O. S. Subbotin, K. V. Gets, R. V. Belosludov, and Y. Kawazoe
    • Journal Title

      SOLID STATE COMMUNICATIONS 2019

      Volume: Volume: 294 Pages: 6-10

    • DOI

      10.1016/j.ssc.2019.03.002

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Crystal Growth of Clathrate Hydrate with Methane plus Partially Water Soluble Large-Molecule Guest Compound2019

    • Author(s)
      K. Ozawa and R. Ohmura
    • Journal Title

      CRYSTAL GROWTH & DESIGN 2019

      Volume: Volume: 19 Issue: 3 Issue: 3 Pages: 1689-1694

    • DOI

      10.1021/acs.cgd.8b01625

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Thermophysical property measurements on tetrabutylphosphonium sulfate ionic semiclathrate hydrate consisting of the bivalent anion2019

    • Author(s)
      Y. Arai, R. Koyama, F. Endo, A. Hotta, and R. Ohmura
    • Journal Title

      JOURNAL OF CHEMICAL THERMODYNAMICS 2019

      Volume: Volume: 131 Pages: 330-335

    • DOI

      10.1016/j.jct.2018.11.017

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Stability and characterization of the structure II binary clathrate hydrate of the refrigerant trans-1,3,3,3-tetrafluoropropene plus methane2019

    • Author(s)
      K. Nemoto, T. Ikeda, H. Mori, S. Alavi, S. Takeya and R. Ohmura
    • Journal Title

      NEW JOURNAL OF CHEMISTRY 2019

      Volume: Volume: 43 Issue: 33 Issue: 33 Pages: 13068-13074

    • DOI

      10.1039/c9nj02605c

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Diversity in Crystal Growth Dynamics and Crystal Morphology of Structure-H Hydrate2019

    • Author(s)
      R. Matsuura, S. Horii, S. Alavi and R. Ohmura
    • Journal Title

      CRYSTAL GROWTH & DESIGN 2019

      Volume: Volume: 19 Issue: 11 Issue: 11 Pages: 6398-6404

    • DOI

      10.1021/acs.cgd.9b00870

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Dynamic Topochemical Reaction Tuned by Guest Molecules in the Nanospace of a Metal-Organic Framework2019

    • Author(s)
      Kusaka Shinpei、Kiyose Atsushi、Sato Hiroshi、Hijikata Yuh、Hori Akihiro、Ma Yunsheng、Matsuda Ryotaro
    • Journal Title

      Journal of the American Chemical Society

      Volume: 141 Issue: 40 Pages: 15742-15746

    • DOI

      10.1021/jacs.9b07682

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Microwave-Assisted Hydrothermal Synthesis of [Al(OH)(1,4-NDC)] Membranes with Superior Separation Performances2019

    • Author(s)
      Y. Liu, A. Hori, S. Kusaka, N. Hosono, M. Li, A. Guo, D. Du, Y. Li, W. Yang, Y. Ma and R. Matsuda
    • Journal Title

      CHEMISTRY-AN ASIAN JOURNAL 2019

      Volume: Volume: 14 Issue: 12 Issue: 12 Pages: 2072-2076

    • DOI

      10.1002/asia.201900152

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Selective Sensing of Fe3+ Ions Using a Water-stable Magnesium Coordination Polymer2019

    • Author(s)
      Liu Ye、Xu Ji、Tang Xiaoyan、Ma Yunsheng、Yuan Rongxin、Matsuda Ryotaro
    • Journal Title

      Chemistry Letters

      Volume: 48 Issue: 2 Pages: 156-158

    • DOI

      10.1246/cl.180921

    • NAID

      130007590901

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Ozone Storage Capacity in Clathrate Hydrates Formed by O3 + O2 + N2 + CO2 Gas Mixtures2018

    • Author(s)
      O. S. Subbotin, Y. Y. Bozhko, K. V. Gets, R. Zhdanov, V. R. Belosludov, R. V. Belosludov and Y. Kawazoe
    • Journal Title

      Phys. Chem. Chem. Phys

      Volume: in press Issue: 18 Pages: 12637-12641

    • DOI

      10.1039/c8cp01595c

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Effect of Nonspherical Encapsulated Guests on the Volumetric Behavior of Structure H Clathrate Hydrates2018

    • Author(s)
      Arai Yuta、Takeya Satoshi、Alavi Saman、Yamauchi Yuji、Ohmura Ryo
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Issue: 48 Pages: 27631-27639

    • DOI

      10.1021/acs.jpcc.8b09923

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] 1,7-Dipyrene-Containing Aza-BODIPYs: Are Pyrene Groups Effective as Ligands To Promote and Direct Complex Formation with Common Nanocarbon Materials?2018

    • Author(s)
      Zatsikha Yuriy V.、Blesener Tanner S.、Goff Philip C.、Healy Andrew T.、Swedin Rachel K.、Herbert David E.、Rohde Gregory T.、Chanawanno Kullapa、Ziegler Christopher J.、Belosludov Rodion V.、Blank David A.、Nemykin Victor N.
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Issue: 49 Pages: 27893-27916

    • DOI

      10.1021/acs.jpcc.8b09504

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Simultaneous Prediction of the Energies of Qx and Qy Bands and Intramolecular Charge-Transfer Transitions in Benzoannulated and Non-Peripherally Substituted Metal-Free Phthalocyanines and Their Analogues: No Standard TDDFT Silver Bullet Yet2018

    • Author(s)
      Belosludov Rodion V.、Nevonen Dustin、Rhoda Hannah M.、Sabin Jared R.、Nemykin Victor N.
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Issue: 1 Pages: 132-152

    • DOI

      10.1021/acs.jpca.8b07647

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Thermodynamic description of storage ability of nanoporous materials: Lattice dynamics and first-principles methods.2019

    • Author(s)
      Rodion Belosludov
    • Organizer
      European Materials Research Society (E-MRS) Spring Meeting
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Structure-property relationship of nanoporous materials based on guest-host interaction.2019

    • Author(s)
      Rodion Belosludov
    • Organizer
      The 10th Conference of Asian Consortium for Computational Materials Science.
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical design of porphyrin-based nanostructures.2019

    • Author(s)
      Rodion Belosludov
    • Organizer
      ナノ学会2019年(第17回)大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Atomistic-level description of stability and composition of multi-component clathrate hydrates.2019

    • Author(s)
      Rodion Belosludov
    • Organizer
      258th ACS National Meeting
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical study of porphyrin-based MOF structure for storage, separation and drug delivery applications.2019

    • Author(s)
      Rodion Belosludov
    • Organizer
      258th ACS National Meeting
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical study of gas adsorption/separation in nanoporous materials: Role of guest-host and guest-guest interactions.2019

    • Author(s)
      Rodion Belosludov
    • Organizer
      6th International Conference on Multifunctional, Hybrid and Nanomaterials
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Role of guest-host and guest-guest interactions in selective gas adsorption mechanism in MOF materials: Theoretical aspects.2018

    • Author(s)
      Rodion Belosludov
    • Organizer
      256th ACS National Meeting
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Gas storage and separation in nanoporous materials: Role of interaction between adsorbed gas molecules.2018

    • Author(s)
      Rodion Belosludov
    • Organizer
      ACCMS-Theme Meeting on “Multiscale Modelling of Materials for Sustainable Development”
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical aspects in realization of functional nanomaterials for energy and medical applications.2018

    • Author(s)
      Rodion Belosludov
    • Organizer
      Russia-Japan Joint Seminar "Non-equlibrium processing of materials: experimental and modeling"
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Aspects in Realization of Effective Gas Storage and Separation Media based of Gas Hydrates2018

    • Author(s)
      Rodion Belosludov
    • Organizer
      Natural Gas Hydrate Systems Gordon Research Conference
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Atomistic-level Description of Clathrate Hydrates Structure-property Relationships toward Gas Storage and Separation: Lattice Dynamics and First-principles Methods2017

    • Author(s)
      Rodion Belosludov
    • Organizer
      The 9th International Conference on Gas Hydrates
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Design of Porphyrin-based Functional Nanoporous Materials2017

    • Author(s)
      Rodion Belosludov
    • Organizer
      The 9th Conference of Asian Consortium for Computational Materials Science
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Study of Functional Carbon Nanomaterials based on tetraazaporphyrin subunits2017

    • Author(s)
      Rodion Belosludov
    • Organizer
      2017 International Conference on Functional Carbons (2017 ICFC)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Conceptual design of the functional defects and dopants in carbon- based nanomaterials2017

    • Author(s)
      Rodion Belosludov
    • Organizer
      MRS Fall Meeting
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research

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Published: 2017-04-28   Modified: 2021-02-19  

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