Heterogeneous growth of hydrate on the CO{sub}2/aqueous solution interface

摘要

Phase Field Theory is applied to the modelling of heterogeneous hydrate formation on the aqueous solution CO{sub}2 interface. Interface properties needed in the parameterisation of the theory was estimated using NPT molecular simulations. Different initial hydrate hydrate crystals on the interface have been applied in order to investigate the mechanism for hydrate growth and hydrate film penetration. On the basis of these simulations it is concluded that rearrangement of hydrate at the aqueous/CO{sub}2 interface is likely to be one of the reason for the penetration of the hydrate film and the transition over to massive hydrate growth.