MOLECULAR MODELING FOR HYDROGENATION OF LIGHT CYCLE 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 hydrogenation of light cycle oil(LCO) by using bulk properties of LCO. JKMT is originated from KMT technology developed by Klein and co- workers and contains three conceptual modules, CME, INGen and KME. We studied an integration of these modules for molecular modeling of hydrogenation of LCO.