A computational strategy in consideration of the crystal surface structures for the crystal morphology prediction of energetic material

Morphology Prediction Methods and Their Applications in Energetic Crystals

“…Some attempts were made to modify the AE model, as shown in Figure . ,− Zhang et al proposed the occupancy model (Figure a) based on the AE model, with E att corrected by relative occupancy and statistical weight of the interaction energy . Liu et al explored an accurate E att calculation method, analyzed the influence of solvent layer thickness on E att by studying the density distribution of solvent along the growth face, and provided a formula for calculating E att in solution (Figure b) .…”

“…28 She et al studied the influence of different surface structures on the growth rate of a single crystal face and proposed an AE calculation strategy (Figure 3d) that can consider the different surface structures by studying the attachment behavior of solvent molecules thereon through MD simulations. 29 In general, the modified AE (MAE) models can present more accurate predictions.…”

“…95,96 Thus, the crystal morphology of FOX-7 has received much attention too. 29,40,41,50,97 Figure 8a,b exhibits the two MAE modelpredicted crystal morphologies grown in two mixed solvents of dimethyl sulfoxide (DMSO)/acetone (AC) and H 2 O/NMP, respectively. 97 It shows a dependence of the prediction method on crystal shape relative to solvent, for these four predicted crystals.…”

“…In addition, they proposed a new strategy for predicting crystal morphology by confirming solvent adsorption sites on the growth face and replacing the interfacial interaction energy with the binding energy at the adsorption sites (Figure c) . She et al studied the influence of different surface structures on the growth rate of a single crystal face and proposed an AE calculation strategy (Figure d) that can consider the different surface structures by studying the attachment behavior of solvent molecules thereon through MD simulations . In general, the modified AE (MAE) models can present more accurate predictions.…”

Preparation of self-assembled FOX-7 nanosheets and their performance

“…13,14 It has a symmetrical molecular structure and a wave-shaped π-stacked structure, its energy can be very close to that of RDX, and its sensitivity is close to that of TATB, showing good application prospects in the fields of propellants, explosives and pyrotechnics. 15–18 At present, research studies on FOX-7 mainly focus on theoretical calculations, 19,20 synthesis methods and routes, 21,22 synthetic derivatives, 23,24 and thermal performance studies. 25,26 Some studies on nano-FOX-7 have also been reported, 27–31 and these studies preliminarily show that the morphology, structure and size of nano-FOX-7 have great effects on its performances.…”