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.