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

Document Type : Research Paper

Authors

Chemical Engineering Department, Amirkabir University of Technology

Abstract

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.

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References

منابع
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Journal of Petroleum Research
Volume 21, Issue 66 - Serial Number 66
July and August 2011
Pages 4-11

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