三种常见杯芳烃吸附苯酚能力的分子模拟研究及初步实验验证

Molecular simulation studies of the adsorptive power of three kinds of calixarenes on phenol

用分子动力学模拟方法研究了对叔丁基杯[6]芳烃、对叔丁基杯[8]芳烃、四丙基间苯二酚杯[4]芳烃三种常见杯芳烃吸附环境水污染物苯酚的能力。数据分析表明分子模拟结果可成功地比较三种常见杯芳烃对苯酚吸附作用的强弱顺序,即四丙基间苯二酚杯[4]芳烃>对叔丁基杯[6]芳烃>对叔丁基杯[8]芳烃。模拟结果通过实验进行了初步验证。

The adsorptive power of three kinds of common calixarenes on phenol molecules are studied by means of molecular dynamics simulation. Data analysis shows that the results of the molecular simulations can be used to determine the levels of the adsorptive power of the three common calixarenes, which is found to be resorcincalix[4] arene>calix[6] arene>calix[8] arene. The rationality of the results of the molecular simulations is primarily proved by water treatment experimentations.