Pure carbon-number components to characterize the hydrocarbon mixture for kinetic modeling of hydrogenation process

- A universal real component-based characterization approach was proposed.
- The compositions of pure components in complex mixture were estimated.
- Established the rigorous reaction kinetic modeling of hydrogenation process.
- The chemical hydrogen consumption were predicted effectively.

Hydrogenation is an important processing technology for upgrading inferior oil. Kinetic modeling for hydrogenation process continues to be a challenging task because of the complex compounds and reactions involved. Therefore, a systematic carbon-number components-based substitution approach was proposed in this work as representatives of real feedstock (e.g. residual oil, vacuum gas oil, coal tar, etc). The primary advantage of the approach lies in direct availability of chemical character and physical property data. The detailed molecular compositions of components were also determined in the optimization algorithm by correlating the bulk experimental properties of original mixture. On this basis, the detailed kinetic modeling of hydrogenation process based on the real components reaction pathway could be constructed. The approach was verified using a set of 64 pure components to characterize the coal tar feedstock and used to simulate the reaction modeling of coal tar hydrogenation process. Results revealed that the hydrogenation product distribution and the chemical hydrogen consumption were predicted effectively. This work provides a significant guidance for the design and optimization of hydrogenation process.