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In a recent review (Ref.), the magnitude of this problem is demonstrated by examining the theoretical literature on hydrogen hydrate, which has the sII structure. The review illustrates that different simulators give markedly different occupancies at similar temperatures and pressures, which highlights that very small changes in the free energy surface can cause significant changes in the properties of the clathrate and possibly to the relative stabilities of different clathrate structures.
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In a recent review (Ref.), the magnitude of this problem is demonstrated by examining the theoretical literature on hydrogen hydrate, which has the sII structure. The review illustrates that different simulators give markedly different occupancies at similar temperatures and pressures, which highlights that very small changes in the free energy surface can cause significant changes in the properties of the clathrate and possibly to the relative stabilities of different clathrate structures.
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64
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D. W. Lewis, D. J. Willock, C. R. A. Catlow, J. M. Thomas, and G. J. Hutchings, Nature (London) 0028-0836 382, 604 (1996). 10.1038/382604a0
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Hutchings, G.J.5
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There are 18 water molecules for each large guest in SGT hydrate and 34 water molecules for each large guest in sH. Thus, there is no common unit which can be used to directly compare the energies of these guest containing hydrates.
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There are 18 water molecules for each large guest in SGT hydrate and 34 water molecules for each large guest in sH. Thus, there is no common unit which can be used to directly compare the energies of these guest containing hydrates.
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69
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3342882429
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0002-7863,. 10.1021/ja049247c
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M. T. Kirchner, R. Boesse, W. E. Bilups, and L. R. Norman, J. Am. Chem. Soc. 0002-7863 126, 9407 (2004). 10.1021/ja049247c
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Kirchner, M.T.1
Boesse, R.2
Bilups, W.E.3
Norman, L.R.4
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