The authors describe a new methodology for predicting the thermodynamic properties of petroleum geomacromolecules (asphaltenes and resins). This methodology combines computer assisted structure elucidation (CASE) with atomistic simulations (molecular mechanics and molecular dynamics and statistical mechanics). They use quantitative and qualitative structural data as input to a CASE program (SIGNATURE) to generate a sample of ten asphaltene model structures for a Saudi crude oil (Arab Berri). MM calculations and MD simulations are used to estimate selected volumetric and thermal properties of the model structures.
Revised: April 7, 2011 |
Published: August 1, 2000
Citation
Diallo M.S., T. Cagin, J. Faulon, and W.A. Goddard. 2000.Thermodynamic Properties of Asphaltenes: A Predictive Approach Based On Computer Assisted Structure Elucidation and Atomistic Simulations. In Asphaltenes and Asphalts, 2. Developments in Petroleum Science, edited by TF Yen and GV Chilingarian. 103-127. Los Angeles, California:Elsevier Science Ltd.