Sharif Digital Repository

Although CO2 is an environmentally benign solvent, many organic solutes are only sparingly soluble in CO2. We use Monte Carlo simulations in the context of statistical perturbation theory, Widom’s particle insertion and expanded ensemble techniques in order to investigate the molecular properties involved in enhancing the solubility of materials in CO2. Our Monte Carlo simulation of diluted methane and its fluorinated forms showed that substitution of H atom with F atom, results in more favorable solvation, but with further increase of F atom (after CH2F2) due to small size of solute it is impossible for all CO2 molecules in the first solvation shell (FSS) to have a good orientation against...