CO2 clathrate hydrate structure : a monte carlo approach

الملخص EN

Monte Carlo simulations have been carried out for the structure of CO2 hydrate in the NPT ensemble using SPC intermolecular potential model of water.

A mixture of water and CO2 placed arbitrarily in a cubic cell has been used as a model system to simulate the CO2 clathrate hydrate at a temperature 260 [K] and pressure 4 [MPa].

The comparison of the radial distribution functions between MC and MD are also presented.

The present work is also directed to the study of structure with TIP4P potential model of water.