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Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate

Author

Listed:
  • Jinlong Zhu

    (LANSCE, Los Alamos National Laboratory
    National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences
    HiPSEC, University of Nevada)

  • Shiyu Du

    (Los Alamos National Laboratory
    Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences)

  • Xiaohui Yu

    (LANSCE, Los Alamos National Laboratory
    National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences)

  • Jianzhong Zhang

    (LANSCE, Los Alamos National Laboratory)

  • Hongwu Xu

    (Los Alamos National Laboratory)

  • Sven C. Vogel

    (LANSCE, Los Alamos National Laboratory)

  • Timothy C. Germann

    (Los Alamos National Laboratory)

  • Joseph S. Francisco

    (Purdue University)

  • Fujio Izumi

    (National Institute for Materials Science, 1-1 Namiki)

  • Koichi Momma

    (National Institute for Materials Science, 1-1 Namiki
    Present address: National Museum of Nature and Science, 4-1-1 Amakubo, Tsukuba, Ibaraki 305-0005, Japan (K.M.))

  • Yukihiko Kawamura

    (National Institute for Materials Science, 1-1 Namiki
    Present address: Research Center for Neutron Science and Technology, Comprehensive Research Organization for Science and Society, 162-1 Shirane Shirakata, Tokai-mura, Naka-gun, Ibaraki 319-1106, Japan (Y.K.))

  • Changqing Jin

    (National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences)

  • Yusheng Zhao

    (LANSCE, Los Alamos National Laboratory
    National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences
    HiPSEC, University of Nevada)

Abstract

Carbon monoxide clathrate hydrate is a potentially important constituent in the solar system. In contrast to the well-established relation between the size of gaseous molecule and hydrate structure, previous work showed that carbon monoxide molecules preferentially form structure-I rather than structure-II gas hydrate. Resolving this discrepancy is fundamentally important to understanding clathrate formation, structure stabilization and the role the dipole moment/molecular polarizability plays in these processes. Here we report the synthesis of structure-II carbon monoxide hydrate under moderate high-pressure/low-temperature conditions. We demonstrate that the relative stability between structure-I and structure-II hydrates is primarily determined by kinetically controlled cage filling and associated binding energies. Within hexakaidecahedral cage, molecular dynamic simulations of density distributions reveal eight low-energy wells forming a cubic geometry in favour of the occupancy of carbon monoxide molecules, suggesting that the carbon monoxide–water and carbon monoxide–carbon monoxide interactions with adjacent cages provide a significant source of stability for the structure-II clathrate framework.

Suggested Citation

  • Jinlong Zhu & Shiyu Du & Xiaohui Yu & Jianzhong Zhang & Hongwu Xu & Sven C. Vogel & Timothy C. Germann & Joseph S. Francisco & Fujio Izumi & Koichi Momma & Yukihiko Kawamura & Changqing Jin & Yusheng , 2014. "Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate," Nature Communications, Nature, vol. 5(1), pages 1-9, September.
  • Handle: RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms5128
    DOI: 10.1038/ncomms5128
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    Cited by:

    1. Liu, Fa-Ping & Li, Ai-Rong & Wang, Cheng & Ma, Yu-Ling, 2023. "Controlling and tuning CO2 hydrate nucleation and growth by metal-based ionic liquids," Energy, Elsevier, vol. 269(C).

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