苯酚与异丙醇烷基化合成异丙基苯酚的热力学和动力学  

Thermodynamics and kinetics of alkylation of phenol with isopropanol to isopropylphenol

作　　者：闫雪瑾[1] 张傑[1] 王文聪 李英霞[1] 

机构地区：[1]北京化工大学化学工程学院,北京100029 [2]北京师范大学燕化附属中学,北京102500

出　　处：《工业催化》2016年第10期64-73,共10页Industrial Catalysis

基　　金：国家自然科学基金(21206008)资助项目

摘　　要：基于Benson基团贡献法研究苯酚与异丙醇烷基化反应过程，确定了主、副反应的反应热、平衡常数及平衡转化率，得到反映热力学性质的反应方程式并建立反应的网络结构，为该体系的工艺设计提供热力学依据。在苯酚与异丙醇物质的量比为0．5～2．0、温度（513．15-573．15）K、空速8h^-1“和催化剂颗粒（40-60）目[相当于粒径（0．45-0．30）mm]条件下进行本征动力学实验。选用幂数型动力学模型，对参数进行估值。用Runge-Kutta法进行数值积分，Simplex法对参数进行优化，F统计法对模型进行检验，最终得到能较好描述反应的本征动力学模型。The alkylation reaction of phenol and isopropanol was studied based on the Benson group con- tribution method, so as to confirm the reaction heat, equilibrium constants and equilibrium conversion rate of the main and side reactions. The reaction equation reflecting the thermodynamic properties and network structure for reaction were then established, providing thermodynamic evidence for process design of the system. The intrinsic kinetics experiments were carried out under the condition of space velocity 8 h- 1, molar ratio of phenol to isopropanol 0.5 - 2.0, temperature （513.15 - 573.15 ） K, and catalyst particle size （40- 60） mesh [ corresponding to the particle size of （0.45 -0.30） mm]. The thermodynamic parameters were estimated by using exponential kinetic model. Runge-Kutta method was used to carry out numerical integration, Simplex method was used to optimize the parameters, and F statistics method wa.s used to verify the model. Finally, a good description of the intrinsic reaction kinetics model was obtained.

关 键 词：化学动力学 异丙基苯酚 烷基化 热力学 Benson基团贡献法 动力学模型 

分 类 号：O643.31[理学—物理化学] O642.1[理学—化学]