Abstract
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).
| Original language | English (US) |
|---|---|
| Pages (from-to) | FUEL-29 |
| Journal | ACS National Meeting Book of Abstracts |
| Volume | 227 |
| Issue number | 1 |
| State | Published - 2004 |
| Event | 227th ACS National Meeting Abstracts of Papers - Anaheim, CA., United States Duration: Mar 28 2004 → Apr 1 2004 |
All Science Journal Classification (ASJC) codes
- General Chemistry
- General Chemical Engineering