蒽和菲加氢反应热力学分析

利用热力学软件计算了三环芳烃蒽和菲加氢反应过程的热力学,分析了反应过程的可行性。考察了温度对蒽和菲加氢的反应自由能(G)和lgK(K为平衡常数)的影响规律,以及温度和压力对反应体系含氢基平衡组成的影响。实验结果表明,在蒽加氢体系中,随温度的升高,部分加氢产物四氢蒽的平衡含量存在最大值;在热力学上蒽加氢生成trans-syn-trans-式的全氢蒽比生成cis-trans-式的全氢蒽更易自发进行。在菲加氢体系中,随温度的升高,部分加氢产物四氢菲的平衡含量有一最大值;在热力学上trans-anti-trans-式的全氢菲比其他全氢菲更易自发生成。这些计算为选择多环芳烃加氢过程的操作参数和条件提供了依据。

Thermodynamic Analysis for Hydrogenation of Anthracene and Phenanthrene

The thermodynamics for the hydrogenation of anthracene and phenanthrene was discussed by thermodynamic equilibrium calculation based on thermodynamics database software.The effects of temperature on the free energy and lgK(K is the equilibrium constant) of the reactions were investigated.The influences of temperature and pressure on the equilibrium compositions of the reaction systems of the hydrogenation of anthracene and phenanthrenen were also studied.In the anthracene hydrogenation system,with temperature rise,there is a maximum value of the 1,2,3,4-tetrahydroanthracene content,and the spontaneous generation of trans-syn-trans-decahydroanthracene is easier than that of cis-trans-decahydroanthracene in thermodynamics.In the phenanthrene hydrogenation system,with temperature rise,there is a maximum value of the 1,2,3,4-tetrahydrophenanthrene content,and the spontaneous generation of trans-anti-trans-perhydrophenanthrene is easier than those of the other isomers in thermodynamics.The results can provide basis and reference to researchers to select reactive conditions and parameters for aromatic hydrogenation.