Molecular Dynamics Study of Thermal Conduction in Carbon Dioxide Hydrates

Equilibrium molecular dynamics simulations that use the Green–Kubo method for sI CO2-hydrate systems from medium to full occupancy were performed to estimate the corresponding thermal conductivities at temperatures that range from 233.15K to 278.15K and pressures that range from 3MPa to 100MPa. Specific potential models for water and CO2 were adopted. The effects of guest occupancy ratios and outside thermobaric conditions on CO2 hydrate thermal conductivity were studied. The thermal mechanism was also analyzed. The thermal conductivities of hydrates of CH4, C2H6, N2, and O2 were estimated. The size ratio of guest diameter to cavity diameter provided an adequate basis for understanding the thermal conductivities of gas hydrates.