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

Asphaltenes are the most polar and heavy substances existing in petroleum, which cause serious problems in oil recovery, pipelines, and especially in thermal and catalytic processing of petroleum residues due to coking. Many approaches have been examined in molecular presentation of asphaltenes for several decades. An approach was developed as a new estimation method by using a distribution function of superdelocalizability to estimate the reactivity of asphaltenes. The method combines the quantum chemical computations and statistic analysis. The hydrogenation reactivity of aromatics was correlated with the computed parameters. The electrophilic superdelocalizability values for all atoms in three asphaltene models were also determined. The estimated hydrogenation reactivity and thermal cracking reactivity agreed well with experimental results obtained by Central Research Laboratories, Idemitsu Kosan Co.