This study develops a model to predict the CO2 hydrate layer thickness.
As to achieve this, we need the mass transfer coefficients at the
interface between water phase and CO2 hydrate layer and the diffusion
coefficients in CO2 hydrate. Firstly, we conducted the visualization
experiment of CO2 hydrate layer dissolution behavior. From the
experiment, we obtain the mass transfer coefficient on the CO2 hydrate
layer. The experimental results show good agreement with the existing
empirical equation. Secondly, we conducted the molecular dynamics
simulation of CO2 hydrate to obtain the self-diffusion coefficients of
CO2 and H2O molecules. As to calculate the self-diffusion coefficients,
we identified inter-cage hopping and intra-cage movement of molecules
based on each molecule travel distance. Finally, the results indicate
that the kinetic model we proposed reproduce the layer thickness on the
order.
The formation and growth model of a
CO
2
hydrate layer based on molecular dynamics
