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A network of chemical reactions for modeling hydrocracking reactors

We studied some of the phases involved in the development of a HCC reactor model within a molecular-structure-based approach. Phase 1 considers a chemical description of HCC feeds. We use a discrete compositional model for a prehydrotreated heavy vacuum gasoil which constitutes a typical feed of a hydrocracking bed in the second stage of a HCC process. A set of hydrocarbon families is formulated to cover relevant functional molecular sub-structures quantifiable by analytical procedures of feedstocks and products. Each family has parameters defining its concentration and mean molecular weight distribution, and is complemented by a framework of rules for generation of molecular structures belonging to it. Feed parameters were estimated by reconciliation of property predictions with available characterizing data. Phase 2 is concerned with the HCC reactions network and the corresponding kinetic mechanisms. Empirical kinetic rules from the Literature were applied for proposing a HCC reaction network adopting molecule-based kinetics. Reactions rates were modeled according to several mechanisms involving gas-liquid equilibrium and adsorption equilibrium along an experimental isothermal reactor. In order to keep the model within tractable limits, kinetic and adsorption parameters were grouped into a primary and a secondary sets. The secondary set is calculated from the primary set via empirical proportionality factors. The primary set was estimated via non-linear regression of predicted properties over data of HCC products