一元溶剂体系HNBP结晶形貌的理论研究

本文计算了苯、甲苯、氯苯、苯甲醚4种溶剂作用下HNBP的晶面层与溶剂层的相互作用能,并对附着能进行了修正,预测了不同溶剂作用下HNBP的晶体形貌.结果表明加入不同的溶剂后,HNBP晶体的重要晶面与溶剂都呈吸引作用.苯溶剂使晶体形貌呈长形柱体状,纵横比为8.54;甲苯溶剂使晶体形貌呈片状,纵横比为7.38;氯苯溶剂使晶体形貌呈现出长方体状,纵横比为4.53;苯甲醚溶剂使晶体形貌呈菱柱状,纵横比为4.15.

Theoretical study of the crystal morphology of HNBP under one-component solvent system

In this paper, the interaction energies between HNBP crystal plane layer and solvent layer under the action of Benzene, Toluene, Chlorobenzene and Anisole were calculated. In addition, the attachment energies were modified to predict the crystal morphology of HNBP under the action of different solvents. The results show that the important crystal surfaces of HNBP crystal are attractive to solvents. The crystal morphology is elongated columnar by Benzene solvent and the aspect ratio is 8.54. The crystal morphology is flake shaped by Toluene solvent and the aspect ratio is 7.38. The crystal morphology is rectangular with aspect ratio of 4.53 under Chlorobenzene solvent. The crystal morphology is shaped as rhombus column with aspect ratio of 4.15 under Anisole solvent.