Molecular Modeling for Petroleum-Related Applications

Abstract

Over the last few decades, researchers have extensively studied the conversion of fossil resources into fuels and chemicals. Nearly all transportation fuels are produced by a series of catalytic processes. For example, about 70–80 wt% of the motor gasoline in China is produced through fluid catalytic cracking (FCC) by zeolitic catalysts. Petroleum chemical reactions contain complicated reaction networks and complicated reaction pathways. Under certain conditions, the types and directions of chemical reactions could be determined by the characteristics of the feedstock and the properties of the catalysts used. Therefore, novel catalysts with high activities and selectivities are required for special production aims. Molecular modeling is a useful tool for catalyst design and provides insights into the catalytic reaction processes at the atomic or molecular level. Modeling helps us fully understand the microscopic mechanisms and identify the key factors that affect the structure–activity relationships. Moreover, with the rapid development of computer techniques and theoretical methods, bigger systems and more complicated reaction processes, such as the adsorption and diffusion behaviors of adsorbates in the zeolite pore system by molecular simulation or the catalytic reaction mechanism by quantum chemical calculations, can be revealed at the molecular level. This work reviews some applications of molecular modeling methods and attempts to design novel catalysts for petroleum refining.