催化重整过程的分子模拟与优化

采用分子模拟方法对石脑油催化重整过程进行研究。原料是常压精馏后的产物，主要是C5到C10的烷烃、异构烷烃、环烷烃和芳烃，在3个连续固定床反应器中进行烷烃裂解、环烷烃及芳烃侧链裂解、加氢和脱氢等过程，得到高辛烷值的汽油产品。建立催化重整过程的分子模型，在满足产品中苯、芳烃含量限制和辛烷值(RON)指标的条件下，优化操作温度和压力，实现经济效益最大化。优化结果表明，通过对催化重整过程分子模型的优化可以显著提高效益，同时汽油调和还与其他操作过程如催化裂化(FCC)、异构化、烷烃化等有关，因此通过分子模拟对全厂操作进行优化将会获得更大的利益。

Molecular modelling and optimisation for catalytic reforming

Molecular modeling and optimization for naphtha catalytic reforming process is studied in this paper.The catalytic reformingprocess is for producing high octane number gasoline by reforming reactions in three sequencing fixed bed reactors.Feed naphthacoming from atmospheric distillation unit consists of molecules from C_5 to C_(10) with paraffin,iso-paraffin,naphthene and aromatic.Mo-lecular reaction network consists of paraffin cracking,naphthene side-chain cracking,aromatic side-chain cracking,ring opening,ringclosure,paraffin isomerization,dehydrogenation and hydrogenation.A molecular model for catalytic refonriing is built.On the basis ofthe simulation model,a process optimization is performed for feed temperature and pressure under constraints such as benzene content,aromatic content and RON(Research Octane Number)limitations.High RON is contrast to low benzene and aromatic content require-ments.By optimizing and controlling reaction pathway,we can obtain a final product with the best profit and appropriate benzene andarumatic contents and RON value.This example shows significant benefits of applying molecular modeling to optimization in the processlevel.Since gasoline production is related with many different processes such as reforming,FCC,isomerization,alkylation and so on,more benefit can be obtained by applying molecular modeling to plant-wide optimization.