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Molecular Dynamics Simulation of the Structure I Empty Gas Hydrate

Cheng Wei and Zhou Hong-Yu

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The 368 water molecule structure I empty gas hydrates with three possible hydrogen orientations are calculated using TIP4P potential molecular dynamical simulations. The thermodynamic properties and hydrogen bonding are compared with ice Ih. The density of states is analysed based on experimental measurements. The empty gas hydrate at low temperature is stable without gas molecules encaged.


PACS

61.43.Bn Structural modeling: serial-addition models, computer simulation

61.50.Lt Crystal binding; cohesive energy

65.40.Gr Entropy and other thermodynamical quantities

Subjects

Condensed matter: structural, mechanical & thermal

Dates

Issue 5 (May 2002)

Received 20 December 2001



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