Monte Carlo Simulation of the Crystalline Structure of CO2 Hydrate Using the Wolf Method

In the present research, Monte Carlo simulation is used to predict the structure of the CO2 hydrate at 5Mpa pressure and 270K temperature. For this purpose, the TIP3P model is used for the interactions between water molecules and the Wolf method is used for the electrostatic interactions. The most common method used in calculating electrostatic interactions in the simulation of hydrates is the Ewald sum method. In comparison with the Ewald method, the Wolf method is simpler and less expensive in computational cost. Therefore, the new method can be used in simulation of more complex hydrates extensively. The simulation results are in good agreement with the results reported in the well-known literature and experimental data.