Molecular simulation study for CO2 clathrate hydrate

Abstract

The present work has concentrated on the structure of CO2 hydrate in the NPT ensemble using SPC (simple point charge) intermolecular potential model of water by the Monte Carlo (MC) molecular simulation. 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 temperatures ranging from 150-280 K and pressure up to 10 MPa. The result shows that the obtained MC simulation agrees well with the results obtained by molecular dynamic (MD) simulation. The present work is also directed to the study of structure with TIP4P potential model of water. © 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.