基于分子模拟的低温煤焦油中酚类化合物的溶解特性

低温煤焦油中酚类化合物溶解行为及机理研究是其高效分离的基础。本文以焦油中的典型组分为研究对象，借助混合能参数，模拟计算各组分与酚类化合物的相溶性；在焦油模型中，借助相互作用能、径向分布函数计算及电子密度分析，探究酚类化合物的溶解机理。结果表明：①焦油中各组分物质苯环上取代基基团、苯环数量等结构特征是影响酚类化合物在焦油中溶解行为的关键；②酚类化合物在各组分中的溶解行为受到缔合作用的影响，缔合作用越大、空间位阻效应越小，酚类化合物与其他组分相溶性越强；③模型焦油中，苯酚与苯、苯并噻吩之间缔合作用力均为π-π堆积作用力，苯酚与正己烷、吲哚之间缔合作用力分别为CH-π堆积作用力和N—H···O氢键。

Solubility of phenolic compounds in low temperature coal tar based on molecular simulation

The dissolution behavior and mechanism of phenolic compounds in low temperature coal tar (LTCT) is the basis for their efficient separation. In this paper, simulation study on the miscibility of phenolic compounds with typical components in LTCT was conducted based on mixing energy. Then, the dissolution mechanism of phenolic compounds was investigated with respect to the interaction energy, radial distribution function and electron density. The results show that: ① the structural characteristics of the substances in coal tar such as the substitution groups on benzene ring, the number of benzene ring are the key factors affecting the dissolution behavior of the phenolic compounds. ② the dissolution behavior of the phenolic compounds in each component of coal tar is also affected by the association. The greater the association and the smaller the steric hindrance effect, the stronger the miscibility of phenolic compounds with other components. ③the associative forces between phenol and benzene, and benzothiophene, are π-π stacking force. CH-π stacking force and NH···O hydrogen bond are the associative forces between of hexane-phenol and indole-phenol, respectively.