Noura Dawass

S UMMARY 163 The KB approach proves to be a useful tool for studying interactions inmulti- component fluids. As KBIs are linked to fluctuations in the grand–canonical en- semble, thermodynamic properties can be computed while avoiding insertion and deletion of molecules. However, when computing some thermodynamic quantities, molecular simulations in open ensembles are commonly used. Phase equilibria and solubilities are typically computed from Monte Carlo (MC) simu- lations in open ensembles. In chapter 6, the solubilities of CO 2 , CH 4 , H 2 S, and N 2 in monoethylene glycol (MEG) were computed using MC simulations in the os- motic ensemble. The Continuous Fractional Component Monte Carlo (CFCMC) method was used to enhance the efficiency of MC simulations. Classical force fields were used without any reparameterisation. Predictions of CFCMC calcu- lations were compared to experimental data. Good agreement between simu- lations and experiments was observed when comparing solubilities at low pres- sures. At high pressures, force field modifications may be required to improve predicted solubilities of small gas molecules in MEG.