Molecular dynamics simulation study on the structure II clathrate- hydrates of methane plus cyclic organic compounds
M Gharebeiglou and H Erfan-Niya and S Izadkhah, PETROLEUM SCIENCE AND TECHNOLOGY, 34, 1226-1232 (2016).
The ternary structure II (sII) clathrates of methane + cyclic organic compounds (COCs) are studied using molecular dynamics (MD) simulations. The results show that the COC guest molecules have a stabilizing effect on the clathrate-hydrate and stability of the unit cell decreases upon replacing more COC guest molecules in the large cages by CH4 molecules which is confirmed by the comparison of radial distribution functions and unit cell volumes of the different occupancy cases. The maximum methane storage capacity for sII in the presence of tetrahydropyran, cyclobutanone, and cyclohexane are 11.9, 10.5, and 9.6wt% of methane gas, respectively.
Return to Publications page