利用分子模擬探討異丁醇對氣體水合物生長機制之影響

蔡佩紋

doi:10.6342/NTU.2013.00301

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利用分子模擬探討異丁醇對氣體水合物生長機制之影響

The Effect of tert-Butanol on the Growth Mechanism of Gas Hydrates via Molecular Dynamics Simulations

蔡佩紋 , Masters　　Advisor：林祥泰　　

英文 DOI： 10.6342/NTU.2013.00301

氣體水合物；熱力學促進劑；動力學抑制劑；第三丁醇； gas hydrate ； thermodynamic promoter ； kinetic inhibitor ； tert-butanol

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Conventional approach for transport and storage of natural gas by pressurization is energy costly and also potentially risky. Gas hydrates are an alternative form of handling natural gas at lowered pressures. The addition of a suitable promoter can further stabilize the hydrate structure and shift the hydrate formation condition to an even lower pressure. It has been reported that tert-butaonol (TBA) is a thermodynamic promoter of methane hydrates. In this work we use molecular dynamics simulations to elucidate how tert-Butanol effects the growth of gas hydrate, and compare the similarity and difference between the growth of gas hydrates with and without tert-Butanol. Three-phase models comprising liquid, gas and solid hydrate phases are used. Both thermodynamic and kinetic properties are studied, it is found that a tert-Butanol molecule can stabilize the large cage in structure II (sII) hydrate (51264), while its size is too large to be enclosed by a large cage in structure I (sI) hydrate (51262). The encapsulation of TBA in to the large cage of sII hydrate is found to be a two-step process: first, a TBA molecule is adsorbed into an incomplete-cage; second, the TBA stabilizes the cage and attracts surrounding water molecules to form an entire cage. The similar geometry of sI and sII often leads to adsorption of tert-Butanol to the incorrect position at the hydrate-liquid interface, which hinders the growth of hydrate. As a consequence, while TBA is a thermodynamic promoter, it is a kinetic inhibitor.

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2. Komai, T., et al., In situ Raman spectroscopy investigation of the dissociation of methane hydrate at temperatures just below the ice point. Journal of Physical Chemistry B, 2004. 108(23): p. 8062-8068.
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3. Kvenvolden, K.A., Potential effects of gas hydrate on human welfare. Proceedings of the National Academy of Sciences of the United States of America, 1999. 96(7): p. 3420-3426.
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5. Davidson, D.W., Water: A Comprehensive Treatise, ed. F. Franks. Vol. 2. 1973, New York: Plenum.
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6. Davidson, D.W., et al., Some Physical and Thermo-Physical Properties of Clathrate Hydrates. Journal of Inclusion Phenomena, 1987. 5(2): p. 219-223.
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7. Jeffrey, G.A., Hydrate inclusion compounds. Journal of Inclusion Phenomena and Macrocyclic Chemistry, 1984. 1(3): p. 211-222.
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