나프타의 올레핀 전환 반응에 대한 반응 속도 모델링

Abstract

Light olefins, such as ethylene and propylene, are the fundamental materials in the petrochemical industry. With the development of catalysts, they has been produced by catalytic cracking of naphtha or methanol. In this research, naphtha-to-olefins (NTO) process is studied in mechanistic and molecular level. In the mechanistic approach, detailed hydrocarbons participating in catalytic and thermal cracking of NTO process are handled, including carbocation formed on the surface of catalyst, and radical ions in gas phase. To efficiently estimate all reaction parameters, Single-event method and Evans-Polanyi relation are applied to help reduce the number of estimated parameters. The developed model has a prediction accuracy of 92.3% for paraffin, olefin, and aromatics. In the molecular approach, reaction mechanisms are formed by systematically converting mechanistic pathways in the mechanistic approach. For the molecular model, initial reaction pathways are confirmed using low conversion data of single feed experiment on n-Pentane and n-Hexane. The estimated parameters for the initial reactions are used as criteria to expand the reaction mechanism describing the complex high conversion experimental data. The final molecular model is constructed by extracting main reactions using PCA. The prediction accuracy of the final model is 94.8%.