Path Sampling Calculation of Methane Diffusivity in Natural Gas Hydrates from a Water-Vacancy Assisted Mechanism.

Increased interest in natural gas hydrate formation and decomposition, coupled with experimental difficulties in diffusion measurements, makes estimating transport properties in hydrates an important technological challenge. This research uses an equilibrium path sampling method for free energy calc...

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Publicado en:	Journal of the American Chemical Society Vol. 130; no. 51; pp. 17342 - 17351
Autores principales:	Peters, Baron, Zimmermann, Nils E. R., Beckham, Gregg T., Tester, Jefferson W., Trout, Bernhardt L.
Formato:	Artículo
Publicado:	American Chemical Society 12/24/2008
Materias:	Natural gas Methane Diffusion Water vapor transport Monte Carlo method Trajectories (Mechanics) Sampling (Process) Thermal properties
Acceso en línea:	Ver este registro en EBSCOhost