Probing the Effect of Aliphatic Ionic Liquids on Asphaltene Aggregation Using Classical Molecular Dynamics...

Area of Science:

• Petroleum Chemistry
• Materials Science
• Computational Chemistry

Background:

• Asphaltenes, major heavy oil components, cause significant operational issues in petroleum processing and transport.
• Conventional solvents for asphaltene separation are often hazardous and volatile.
• Developing non-hazardous alternatives is crucial for sustainable petroleum industry practices.

Purpose of the Study:

• To investigate the efficacy of ionic liquids (ILs) in separating asphaltenes from organic solvents.
• To elucidate the molecular mechanisms governing asphaltene separation by ILs.
• To provide insights for designing novel ILs for efficient asphaltene precipitation.

Main Methods:

• Utilized molecular dynamics simulations to study asphaltene separation.
• Employed triethylammonium-dihydrogen-phosphate and triethylammonium acetate as ILs.
• Analyzed structural and dynamical properties including radial distribution function and diffusivity.

Main Results:

• Demonstrated the role of IL anions (dihydrogen-phosphate and acetate) in asphaltene separation from toluene and hexane.
• Revealed that the IL anion's intermolecular interactions are solvent-dependent.
• Observed enhanced asphaltene aggregation in the asphaltene-hexane mixture compared to the asphaltene-toluene mixture.

Conclusions:

• The IL anion plays a dominant role in asphaltene separation, with interactions influenced by the organic solvent.
• The choice of IL anion and solvent significantly impacts asphaltene aggregation and separation efficiency.
• Findings are key for developing targeted ionic liquids for effective asphaltene precipitation in the petroleum industry.