Crystal morphology prediction of energetic materials grown from solution: insights into the accurate calculation of attachment energies

Liu, Yingzhe; Niu, Shiyao; Lai, Weipeng; Yu, Tao; Ma, Yiding; Gao, Hongxu; Zhao, Fengqi; Ge, Zhongxue

doi:10.1039/c9ce00848a

Cited by 52 publications

(38 citation statements)

References 36 publications

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“…Then, the RDX crystal can be optimized in a targeted manner. The molecular dynamics simulation was used to simulate many properties before, such as mechanical properties, prediction of crystal morphology, and so on, and the results are all in good agreement with experiments [13][14][15][16][17][18]. The simulation method provides a safe, convenient, fast, and low-cost way to study the influence of internal defects on the sensitivity of RDX crystals.…”

Section: Introductionmentioning

confidence: 67%

Molecular Dynamics Simulation of the Influence of RDX Internal Defects on Sensitivity

et al. 2021

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The internal defect is an important factor that could influence the energy and safety properties of energetic materials. RDX samples of two qualities were characterized and simulated to reveal the influence of different defects on sensitivity. The internal defects were characterized with optical microscopy, Raman spectroscopy and microfocus X-ray computed tomography technology. The results show that high-density RDX has fewer defects and a more uniform distribution. Based on the characterization results, defect models with different defect rates and distribution were established. The simulation results show that the models with fewer internal defects lead to shorter N-NO2 maximum bond lengths and greater cohesive energy density (CED). The maximum bond length and CED can be used as the criterion for the relative sensitivity of RDX, and therefore defect models doped with different solvents are established. The results show that the models doped with propylene carbonate and acetone lead to higher sensitivity. This may help to select the solvent to prepare low-sensitivity RDX. The results reported in this paper are aiming at the development of a more convenient and low-cost method for studying the influence of internal defects on the sensitivity of energetic materials.

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Section: Introductionmentioning

confidence: 67%

Molecular Dynamics Simulation of the Influence of RDX Internal Defects on Sensitivity

et al. 2021

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“…Methods for the prediction of crystal morphology have developed from the early work on the BFDH method 4 through the slice attachment energy model, SAE, 7 , 32 , 33 and modifications to attachment energy which try to include the effect of solvent on solution grown crystals. 34 These methods are based on thermodynamic considerations alone in that crystal growth is assumed to be driven by the energy released when molecules are added to the growing crystal and mechanistic factors are usually ignored. It is often stressed that the BFDH method is based on the unit cell dimensions alone and that it ignores the unit cell contents.…”

Section: Resultsmentioning

confidence: 99%

Factors Controlling Persistent Needle Crystal Growth: The Importance of Dominant One-Dimensional Secondary Bonding, Stacked Structures, and van der Waals Contact

Civati

O’Malley

Erxleben

et al. 2021

Crystal Growth & Design

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Needle crystals can cause filtering and handling problems in industrial settings, and the factors leading to a needle crystal morphology have been investigated. The crystal growth of the amide and methyl, ethyl, isopropyl, and t-butyl esters of diflunisal have been examined, and needle growth has been observed for all except the t-butyl ester. Their crystal structures show that the t-butyl ester is the only structure that does not contain molecular stacking. A second polymorph of a persistent needle forming phenylsulfonamide with a block like habit has been isolated. The structure analysis has been extended to known needle forming systems from the literature. The intermolecular interactions in needle forming structures have been analyzed using the PIXEL program, and the properties driving needle crystal growth were found to include a 1D motif with interaction energy greater than −30 kJ/mol, at least 50% vdW contact between the motif neighbors, and a filled unit cell which is a monolayer. Crystal structures are classified into persistent and controllable needle formers. Needle growth in the latter class can be controlled by choice of solvent. The factors shown here to be drivers of needle growth will help in the design of processes for the production of less problematic crystal products.

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“…In ref 18, the attachment energy was corrected by a relative occupancy, which is the occupancy of a solute molecule relative to the totals of a solute molecule and a solvent molecule. The simulation with this occupancy model (OM) shows a similar result to that in ref 34. In a recent theoretical work by Yingzhe Liu and coauthors, 36 the attachment energies in the AE model were replaced by the binding energies at the adsorption sites on the crystal faces to predict the morphology of HMX in acetone.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Experimental Study of the Crystal Habit of High Explosive Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in Acetone and Dimethyl Sulfoxide

Lin

Yan

Yin

et al. 2020

Crystal Growth & Design

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Crystal morphology has a significant effect on the properties and applications of energetic materials (EMs). Here, we have combined the single-crystal X-ray diffraction (SCXRD) and rotation imaging techniques to study the crystal habit of high explosive octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in different solvents. The Miller index and area of the exposed facets have been determined for the HMX crystals grown in acetone and dimethyl sulfoxide (DMSO). For the crystals grown in acetone, the exposed facets have the morphology importance in the order of (011) > (110) > (020) > (101̅), while for those grown in DMSO the order is (011) ≈ (110) > (020) > (101) > (101̅). This indicates that DMSO can significantly decrease the growth rate of the (110) and (101) planes of the HMX crystal compared to acetone, which has not yet been reported. These results provide clear experimental evidence for the evaluation of the crystal morphology prediction of HMX by theoretical calculation and will be an important reference to the morphology control of EMs.

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Crystal morphology prediction of energetic materials grown from solution: insights into the accurate calculation of attachment energies

Abstract: Reasonable modifications to the attachment energy model were made for accurately predicting the crystal growth morphology of energetic materials in solution.

Cited by 52 publications

References 36 publications

Molecular Dynamics Simulation of the Influence of RDX Internal Defects on Sensitivity

Molecular Dynamics Simulation of the Influence of RDX Internal Defects on Sensitivity

Factors Controlling Persistent Needle Crystal Growth: The Importance of Dominant One-Dimensional Secondary Bonding, Stacked Structures, and van der Waals Contact

Experimental Study of the Crystal Habit of High Explosive Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in Acetone and Dimethyl Sulfoxide

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