计算机模拟溶剂对对苯二酚晶习的影响

Computer Modeling of the Solvent Effect on Hydroquinone Crystal Habit

针对苯二酚的单晶结构,采用BFDH和AE模型对对苯二酚的理论晶习进行了模拟,然后利用分子动力学模拟计算了对苯二酚各晶面在水溶液中与水分子的相互作用能,并利用修正的AE模型对水溶液可能出现的晶习进行了模拟计算,计算结果与实际晶习一致。

The theoretic crystal habit of hydroquinone in vacuum has been predicted by BFDH and AE model according to the single crystal structure of hydroquinone. The interactions between the water molecules and a series of crystal surfaces were obtained by molecular dynamics simulation, then the crystal habit of hydroquinone in aqueous solution was simulated by modified AE model and the result was coincide with the crystal morphology observed.