The approach is a basic molecular dynamic simulation using a software package called Moldy and the collision theory for chemical kinetics for gas hydrate formation.

In a new model, the reaction rate would be expressed as a function of the difference between the collision numbers at a system condition and those at an equilibrium condition. Equilibrium compositions of gas in hydrate phase will be calculated using the Lee-Holder model. The reaction rate would be proportional to the exponential of the ensemble averages of molecular level energies at given composition of the binary mixtures that are calculated using the Moldy. Energy and the collision numbers (between water and water; between water an gas; between gas and gas) obtained are used as parameters to obtain the rate constant for the formation of binary mixture gas hydrate. A novel rate expression is modeled using the above-mentioned parameter, which is then compared with the experimental values. The model reveals that the formation rate is a strong function of difference in the collision number at system pressure and the three-phase equilibrium pressures at a given temperature. The rate constant indicates weak temperature dependence

Reference: · S.-Y. Lee and G. D. Holder, " Model for Gas Hydrate Equilibria Using a Variable Reference Chemical Potential: Part 1”, AIChE. J., Vol 48, 161-167, 2002. · S.-Y. Lee and G. D. Holder, "A Generalized Model For Gas Hydrate Equilibria", Gas Hydrates: Challenges for the Future, Ann. of the New York Academy of Science, Vol 912, 614-622, 2000. · S. Zele, S.-Y. Lee and G. D. Holder, "A Theory of Lattice Distortion in Gas Hydrates.", J. of Phy. Chem. B, Vol. 103, No. 46, 10250-10257, 1999. · S.-Y. Lee, Eric McGregor and G. D. Holder, "An Experimental Study of Hydrate Crystal Growth from Methane, Carbon Dioxide and Methan+Propane Mixtures", Energy & Fuels, Vol. 12, No. 2, 2152-215, 1998.