Comparison of the Properties of Xenon, Methane, and Carbon Dioxide Hydrates from Equilibrium and Nonequilibrium Molecular Dynamics Simulations

Molecular dynamics simulations are used to characterize the hydrates of Xe, methane, and CO2, allowing for a systematic comparison of the structural and dynamical properties for these three hydrates. Although the host−guest interaction energy for the T = 0 K structures is most attractive in the case of Xe, other structural and dynamical properties from the simulations indicate that, in fact, host−guest coupling is most important for the CO2 hydrate. Specifically, the host lattice of CO2 hydrate expands more with increasing temperature than do the lattices of the xenon and methane hydrates, and the translational and rotational dynamics of the water molecules are predicted to be most perturbed in the CO2 hydrate. The simulations predict that the CO2 and xenon hydrates have lower speed of sound values and lower themal conductivities than methane hydrate or the empty lattice.