Thermodynamic stability of mixed gas hydrates containing hydrogen

On the thermodynamic stability of hydrogen clathrate hydrates.

The cage occupancy of hydrogen clathrate hydrate has been examined by grand canonical Monte Carlo (GCMC) simulations for wide ranges of temperature and pressure. The simulations are carried out with a fixed number of water molecules and a fixed chemical potential of the guest species so that hydrogen molecules can be created or annihilated in the clathrate. Two types of the GCMC simulations are...

Thermodynamic stability of hydrogen clathrates.

The stability of the recently characterized type II hydrogen clathrate [Mao, W. L., Mao, H.-K., Goncharov, A. F., Struzhkin, V. V., Guo, Q., et al. (2002) Science 297, 2247-2249] with respect to hydrogen occupancy is examined with a statistical mechanical model in conjunction with first-principles quantum chemistry calculations. It is found that the stability of the clathrate is mainly caused b...

On the thermodynamic stability and structural transition of clathrate hydrates.

Gas mixtures of methane and ethane form structure II clathrate hydrates despite the fact that each of pure methane and pure ethane gases forms the structure I hydrate. Optimization of the interaction potential parameters for methane and ethane is attempted so as to reproduce the dissociation pressures of each simple hydrate containing either methane or ethane alone. An account for the structura...

Nucleation of gas hydrates

The kinetics of nucleation of one-component gas hydrates in aqueous solutions are analyzed. The size of the hydrate nucleus and the work for nucleus formation are determined as functions of the supersaturation Dm: Expressions for the stationary rate J of hydrate nucleation are derived. These expressions describe the JðDmÞ dependence for homogeneous nucleation and for heterogeneous nucleation at...

Hydrates of Natural Gas