2-早基菲加氢反应热力学研究

摘要

以2-甲基菲加氢反应为研究对象，采用对比态法和基团贡献法对各化合物的物性进行估算，并以物性数据为基础，对不同反应温度下反应网络中各步反应的吉布斯自由能变、平衡常数和反应焓变进行计算，根据平衡常数计算不同氢分压和反应温度下的加氢反应产物平衡组成及反应氢耗。计算结果表明：2-甲基菲加氢的各步反应均为放热反应，反应平衡常数随着反应温度的升高逐渐降低，较高的反应温度或较低的氢分压均有利于中间环加氢产物的生成并使反应过程的总氢耗降低。%The hydrogenation of 2-methylphenanthrene was studied by group contributions and cor-responding state methods to investigate the physicochemical properties of compounds involved.The Gibbs free energy change,equilibrium constants and enthalpy changes of each step of the reaction net-work at different temperatures were calculated based on the physicochemical properties obtained.The calculations of the product compositions and hydrogen consumptions under different pressures and tem-peratures according to the equilibrium constants were conducted.The calculation results show that all step reactions are exothermic,their equilibrium constants decrease as the reaction temperature increa-ses.High temperature and low pressure are beneficial for the production of intermediate 2-methyl-9,10-dihydro-phenanthrene and for the reduction of total hydrogen consumption.