Noura Dawass

6 136 C ONCLUSIONS solubilities of the gases in MEG at 373.15 K was computed as H 2 S > CO 2 > CH 4 > N 2 . Force field modifications may be required to improve the prediction of solubilities of gases in MEG at high pressures and low temperatures. In this thesis, the KB theory and the CFCMC method were used to predict thermodynamic properties of fluids with strong molecular interactions. In both methods, long simulations were required to achieve low statistical errors and experienced challenges were specific to the studied systems. When simulating urea–ChCl mixtures, sampling the system was found to be computationally de- manding, while difficulties in scaling the interactions of the fractional molecules were faced when simulating MEG. Further research can be carried out to com- pare the two methods and assess their performance in predicting thermody- namic properties of complex systems.