Reaction network generation for naphtha hydroprocessing

Issue title: III Congress of Theoretical and Computational Physical Chemistry, 2–4 December 2010, Altos de Pipe, Caracas, Venezuela

Guest editors: Humberto Soscunxy, Fernando Ruettez and Anibal Sierraltaz

Article type: Research Article

Authors: Dávila G, Ytalo O.^{; *}

Affiliations: PDVSA INTEVEP, Caracas, Venezuela | [x] Centro Tecnológico, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela | [y] Departamento de Química, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela

Correspondence: [*] Corresponding author: Ytalo Dávila, PDVSA-Intevep, Refining Technical Management, PO. Box 76343, Caracas 1070A, Venezuela. Tel.: +58 212 3307887; Fax: +58 212 3307230; E-mail: [email protected].

Abstract: A reaction network for acid-catalyzed hydrocarbon hydroprocessing in the C2 to C12 range has been generated, as part of a larger work to model a naphtha hydrocraking unit at the elementary step level. The structure of the feedstock molecules is stored as Boolean matrixes, facilitating their mathematical manipulation according to the rules of each elementary reaction step during the reaction network generation. Detailed algorithms and examples are shown for every elementary reaction step. Acyclic and cyclic species are considered, up to two fused aromatic, olefinic or naphthenic rings. Besides conventional elementary reactions, algorithms for aromatic isomerization (methyl and ethyl migration) and dealkylation were developed. It must be highlighted that the complexity of the reaction network should be weighed against the available chromatographic data resolution. Therefore, mathematical restrictions might be added to the generated structures, such as maximum number of ramifications or maximum molecule size within a group of isomers. A sensitivity analysis of these restrictions was carried out, to determine their impact on the dimension of the generated reaction network.

Keywords: Hydrocraking, hydrotreatment, acid-catalyzed reactions, carbenium-ion

DOI: 10.3233/JCM-2012-0419

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 12, no. 4-6, pp. 323-342, 2012