甲苯和甲醇烷基化反应热力学分析与计算

甲苯甲醇烷基化制备对二甲苯是一条增产对二甲苯的新的工艺路线。文章对甲苯甲醇烷基化反应过程进行了较为详尽的热力学分析,并用Matlab语言计算得到不同温度下相关反应的Gibbs自由能、平衡常数以及产物之间的平衡关系等。结果表明,甲苯甲醇烷基化制备对二甲苯副产低碳烯烃在热力学上均能自发进行并能达到很高限度,但是对二甲苯和低碳烯烃的产率受热力学平衡限制。因此,开发高选择性的催化剂将具有广阔的应用前景。

Thermodynamic analysis and calculation of alkylation of toluene with methanol

The process for alkylation of toluene with methanol is a new approach to enhance the yield of p-xylene.The thermodynamic analysis of the alkylation of toluene with methanol was carried out.Gibbs free energy,equilibrium constant,equilibrium relationships among the products from reactions at different temperatures were calculated through Matlab.The results show that alkylation of toluene with methanol as well as side reaction producing light olefins can both proceed spontaneously and go on to a high extent.But the yields of p-xylene and light olefins are limited by the thermodynamic equilibrium.Thus,developing high-selectivity catalyst will have a broad prospect in application.