The
solubility parameter characterizes solubility in terms of simple
numbers representing cohesive energy contribution within the molecular
system and thus is considered a powerful approach for understanding
highly complex systems such as asphaltenes. To obtain solubility parameters,
compared with the traditional experimental method, molecular dynamics
(MD) simulation provides an efficient approach and gives an explanation
at the molecular level. In this study, we calculated the solubility
parameters of asphaltenes using MD simulations with the digital oil
model that we developed for a domestic oilfield. We have also computed
the solubility parameters for more than 20 different solvents, including
mixtures, to gain confidence. A new method to calculate asphaltene
Hansen solubility parameters (HSPs) in solvents was proposed and implemented.
This method uses a small solvent molecule as a probe. It considers
different aggregation states and the potential to form hydrogen bonds
in solvents, which successfully separate polar and hydrogen bonding
contributions from the total cohesive energy. Six types of solvents,
including heptane, toluene, isopropyl alcohol (IPA), pyridine, o-xylene, and toluene–IPA mixtures, were employed.
For the toluene–IPA mixtures, different concentrations were
considered. Utilizing the obtained asphaltene solubility parameters,
we drew Hansen solubility sphere diagrams and estimated the solubility
of asphaltenes in a solvent using the Flory–Huggins thermodynamic
model, which gives results in line with expectations. Furthermore,
an optimal toluene–IPA mixing solvent concentration ratio was
found for asphaltenes of our target oilfield. This was achieved by
tuning the polar and hydrogen bonding interaction contributions in
the mixtures. Further onward, using the same method to calculate the
solubility parameters for predicting asphaltene deposition risk during
production, such as CO2-EOR, will be possible.