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10 CONCLUSION AND FUTURE WORK In this work, we have successfully employed molecular simulation methods using the potential model EPM2 to derive different thermodynamic properties of pure carbon dioxide, a mixture of methane-carbon dioxide and a mixture of water-carbon dioxide at infinite solution. The transferability of EPM2 model to the supercritical region has been studied through a comprehensive comparison between calculated values of several thermodynamic properties for CO2 and experimental values. Molecular simulation, although having plenty of room for improvement, can be reliably used to study difficult systems like supercritical fluids where experimental observations are problematic. Moreover, they provide an insight to the systems on atomic scale which enables us to establish a relationship between intermolecular potential and thermodynamic properties. In our study however, we identified a problem of MC being unable to predict realistic property values in the low density region. The reason for this is the trapping of MC sampling in unphysical configurations. Beyond pure supercritical fluids, supercritical mixtures at infinite dilution can be studied with the existence of valid molecular force fields. We also observed some deviations in the results of isothermal compressibility and heat capacity from experimental data. These deviations however were due to computational limitations rather than the employed methodology. Beside the usefulness of molecular simulation in predicting fluid properties in the supercritical region, it gives an insight in events at microscopic level with time and space. It enables us to calculate numerically the radial distribution function which 143PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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