典型单环和双环芳烃加氢热力学分析

摘要

The hydrogenation of typical monocyclic and dicyclic aromatics was discussed by thermodynamic equilibrium calculation based on HSC-Chemistry4.0 database software.With temperature rise in the range of 100-400 ℃,the Gibbs free energies of the aromatic hydrogenation reactions increase approximately linearly,while their reaction equilibrium constants decrease.The effects of temperature,pressure and reactant composition on the conversion of the aromatics were investigated.Increasing the reaction system pressure and the mole ratio of hydrogen to hydrocarbon is propitious to the equilibrium conversion in the hydrogenation of benzene to cyclohexane at certain temperature.The influences of temperature and pressure on the equilibrium composition in the reaction system of naphthalene hydrogenation were also studied.%考察了典型的单环和双环芳烃加氢反应的热力学,利用热力学数据库软件HSC-Chemistry4.0对典型芳烃加氢反应过程的热力学进行了讨论,分析了反应过程的可行性.在100～ 400℃内,苯及其同系物加氢反应的反应自由能变随反应温度的升高近似线性增大,反应平衡常数随反应温度的升高而降低.计算了温度、压力和氢气与芳烃的摩尔比3个因素对苯加氢平衡转化率的影响.在选定反应温度时,提高反应系统的压力和氢气与芳烃的摩尔比,都可使苯加氢生成环己烷的平衡转化率增大.对于萘加氢反应体系,考察了温度和压力对反应体系含氢基平衡组成的影响.热力学计算为选择反应过程的操作参数和条件提供了数据依据,为芳烃加氢催化剂研究和技术开发提供了理论指导.