Song Liang, Chen Lizhen, Wang Jianlong, Chen Feng, Lan Guanchao
School of Chemical Engineering and Environment, North University of China, Taiyuan 030051, PR China.
School of Chemical Engineering and Environment, North University of China, Taiyuan 030051, PR China.
J Mol Graph Model. 2017 Aug;75:62-70. doi: 10.1016/j.jmgm.2017.03.013. Epub 2017 Mar 23.
Analytical grade ethyl acetate was used to recrystallize 3,4-Dinitro-1H-pyrazole (DNP), it was found that there were two different morphologies of the crystals. There is a possibility that ethyl acetate undergoes hydrolysis due to the absorption of moisture in the air. The influence of the hydrolysis products of acetic acid and ethanol on the morphology of DNP crystal was considered. In order to investigate the effect of solvents on DNP morphology, there is ongoing research to validate molecular dynamics (MD) simulation results with experiment data. The morphology of DNP in vacuum was predicted by the attachment energy (AE) model, and the growth morphology of DNP in different solvents was simulated by MD method. The modified AE model was successfully verified the phenomenon by the prediction of DNP crystals morphology in Ethyl acetate, HO, HO/EtOH and HO/AcOH. The calculated results show that the two different crystal shapes are diamond and hexagon, respectively. The results are in agreement with the crystal morphology obtained by experiment.
使用分析纯乙酸乙酯对3,4-二硝基-1H-吡唑（DNP）进行重结晶，发现晶体存在两种不同的形态。乙酸乙酯有可能因吸收空气中的水分而发生水解。考虑了乙酸和乙醇的水解产物对DNP晶体形态的影响。为了研究溶剂对DNP形态的影响，正在进行用实验数据验证分子动力学（MD）模拟结果的研究。通过附着能量（AE）模型预测了DNP在真空中的形态，并通过MD方法模拟了DNP在不同溶剂中的生长形态。改进的AE模型通过对乙酸乙酯、水、水/乙醇和水/乙酸中DNP晶体形态的预测成功验证了该现象。计算结果表明，两种不同的晶体形状分别为菱形和六边形。结果与实验得到的晶体形态一致。
