Structure–Solubility Relationship of CO Dispersion in Model Hydrocarbon Liquids and Heavy Oil Fractions

[Image: see text] The solubility of CO in heavy oils is an important parameter for designing and optimizing the partial upgrading process of heavy oil under CO/syngas and water. To study the structure–solubility relationship of CO dispersion in organic liquids, the solubility of CO in hydrocarbons (n-hexane, n-octane, n-hexadecane, cyclohexane, toluene, and 1-methylnaphthalene), petroleum distillates, and residues from Canadian oil sand bitumen was measured at different temperatures and pressures. The dispersion behavior of CO in different molecules was simulated by the molecular dynamics calculation. The role of water on CO dispersion in these systems was also explored. Experimental data show that the increase of both paraffinic chain length and aromaticity of molecules could hinder the dissolution of CO. By theoretical calculation, it is found that n-hexadecane and 1-methylnaphthalene present the strongest self-aggregation tendency, resulting in the low interaction with CO. The intermolecular forces of hydrocarbons appear to be the key factor determining the CO solubility. The dissolved H(2)O molecules could weaken the intermolecular forces of hydrocarbons and thus increase the CO solubility. Based on the model system study, the solubility of CO in complex petroleum distillates and heavy residues is rationalized by their molecular composition, which is mainly dependent on the relative proportion of paraffins to aromatics.