Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate

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 and Yusheng Zhao ()
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Jinlong Zhu: LANSCE, Los Alamos National Laboratory
Shiyu Du: Los Alamos National Laboratory
Xiaohui Yu: LANSCE, Los Alamos National Laboratory
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
Yukihiko Kawamura: National Institute for Materials Science, 1-1 Namiki
Changqing Jin: National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences
Yusheng Zhao: LANSCE, Los Alamos National Laboratory

Nature Communications, 2014, vol. 5, issue 1, 1-9

Abstract: 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.

Date: 2014
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DOI: 10.1038/ncomms5128

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