A quantitative method for estimating the reactivity of asphaltene based on chemical structural models was developed using a distribution function of superdelocalizability. This method combined the quantum chemical calculations and statistic analysis. Geometries of the macromolecular models for three asphaltenes (Maya, Khafji, and Iranian) were optimized by a semi-empirical molecular orbital method, MOPAC-PM3. The calculated distribution function of superdelocalizability showed that the percentage of the atoms with the electrophilic superdelocalizability value > 1 increases in the order of Maya < Khafji < Iranian, indicating that the hydrogenation reactivity of the asphaltenes increases in the same order. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)