Molecular Modeling for Petroleum-Related Applications

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