Estimating reactivity of asphaltenes by a combination of quantum chemical calculation and statistic analysis

Xiaoliang Ma, Chunshan Song

Research output: Contribution to journalConference articlepeer-review

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 languageEnglish (US)
Pages (from-to)FUEL-29
JournalACS National Meeting Book of Abstracts
Volume227
Issue number1
StatePublished - Jun 1 2004
Event227th ACS National Meeting Abstracts of Papers - Anaheim, CA., United States
Duration: Mar 28 2004Apr 1 2004

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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