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Research Article

Spectral Moments of Polycyclic Aromatic Hydrocarbons. Solution of a Kinetic Problem

Svetlana Marković,*^† Zoran Marković,^† Johan P. Engelbrecht,^‡ and Robert I. McCrindle^†

Department of Chemistry and Physics and Department of Environmental Engineering, Technikon Pretoria, P.O. Box 56208, Arcadia 0007, Republic of South Africa

J. Chem. Inf. Comput. Sci., 2002, 42 (1), pp 82–86

DOI: 10.1021/ci0100604

Publication Date (Web): January 28, 2002

Corresponding author's permanent address: Faculty of Science, University of Kragujevac, P.O. Box 60, Yu-34000 Kragujevac, Yugoslavia. fax: +381 34 335040; e-mail: Mark5898@yahoo.com.

†

Department of Chemistry and Physics.

‡

Department of Environmental Engineering.

Abstract

The relationship between the rate of supercritical fluid extraction of polycyclic aromatic hydrocarbons (PAHs) from coal-tar pitch and some topological invariants are examined. The aim is to explain the appearance of a minimum value on the activation energy/molar mass curve of the PAHs. Rate constants are approximated using spectral moment expansion. It is shown that the size of the PAHs determines more than 95% of the extraction rate. Activation energy for the extraction of the PAHs was found to increase with increasing molar mass. The appearance of a minimum value on the activation energy/molar mass curve is the consequence of experimental difficulties resulting from the tendency of lower members of the PAHs to sublime.

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