MOLECULAR MODELING FOR ULTRA-DEEP HYDRODESULFURIZATION OF LIGHT GAS OIL

摘要

Modeling in petroleum refining has been focused on lumps of components so far. In recent years, however, advancements in analytical chemistry, computational hardware and software tend to enable a molecular-level modeling approach of tracking each molecule throughout reaction process in petroleum refining industries. In this study, we applied JKMT (Kinetic Modular's Toolbox, JPEC 2011), a molecular modeling technology, for ultra-deep HDS of light gas oil by using bulk properties of light gas oil. JKMT is originated from KMT technology developed by Klein and coworkers and contains three conceptual modules, CME, INGen and KME. We studied an integration of these modules for molecular modeling of ultra-deep HDS of light gas oil.