Study on morphology prediction of FOX 7 in different solvents

DOI:	10.11809/bqzbgcxb2024.05.024
Keywords:	1, 1 diamino 2, 2 dinitroethylene(FOX 7); morphology prediction; molecular dynamics simulation; attachment energy; crystallization
Abstract:	The molecular dynamics (MD) method and attachment energy (AE) model were used to predict the crystal morphology of 1, 1 diamino 2, 2 dinitroethylene (FOX 7) under vacuum conditions and three different solvent systems (DMSO H2O, DMSO ethanol, DMAC ethanol, solvent to non solvent volume ratio of 1:2). The morphological important growth surface and attachment energy of FOX 7 under vacuum condition were determined. The interaction energy between solvent and crystal surface and the attachment energy of crystal surface under the influence of solvent were calculated. The simulation and prediction results show that: there are six main growing surfaces of FOX 7 in vacuum, which are (0 1 1), (1 0 1), (1 0 1), (0 0 2), (1 1 0)and (1 1 1). Among them, (0 1 1) crystal surface has the largest area, accounting for 49.38%, and is the most important crystal surface of FOX 7 crystal morphology. In DMSO H2O system, the crystal morphology is square; in DMSO ethanol system, the crystal morphology is flat and tends to be round; in DMAC ethanol system, the crystal morphology is more three dimensional and tends to be spherical.The DMAC ethanol system (V∶ V=1∶2) with good prediction effect was tested. The results show that the crystal surface obtained by cooling crystallization is regular and nearly spherical, which is consistent with the simulation results, indicating that the theoretical prediction results are in good agreement with the experimental results.Using AE model to simulate the crystal morphology of FOX 7 can provide a good theoretical guidance for the crystallization experiment.
Published:	2024-05-31
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