A Molecular Dynamics Study of the Dissolution of Asphaltene Model Compounds in Supercritical Fluids

• Author / Creator

  Javaheri, Ali

• The demand for a new solvent to treat oilsands was behind the purpose of this project; molecular dynamics simulation was used in this study. Supercritical water, supercritical carbon dioxide and other selected organic solvents in their supercritical state were studied. Meso-tetraphenyl porphyrin (H2TPP) and Octaethyl porphyrin (H2OEP) are the porphyrin model compounds and, 4’-Bis-(2-pyren-1-yl-ethyl)-[2, 2’] bipyridinyl (PBP) is the asphaltene model compound. A solubility parameter approach was used to infer the solubility of model compounds in the supercritical fluids. First, the solubility of water, carbon dioxide, 4 selected organic solvents, and the three model compounds were computed using molecular dynamics simulation and compared with experimental results. The computed solubility parameters showed that the model compounds would dissolve in supercritical water (22.5 MPa and 645-655 K) but exhibited no solubility in supercritical carbon dioxide.

• Subjects / Keywords

  • Molecular-dynamics
  • Asphaltenes
  • Supercritical Fluid

• Graduation date

  Spring 2011

• Type of Item

  Thesis

• Degree

  Master of Science

• DOI

  https://doi.org/10.7939/R3CP6F

• License

  This thesis is made available by the University of Alberta Libraries with permission of the copyright owner solely for non-commercial purposes. This thesis, or any portion thereof, may not otherwise be copied or reproduced without the written consent of the copyright owner, except to the extent permitted by Canadian copyright law.