Understanding the growth morphology of explosive crystals in solution: insights from solvent behavior at the crystal surface

Liu, Yingzhe; Lai, Weipeng; Yu, Tao; Ma, Yiding; Kang, Ying; Ge, Zhongxue

doi:10.1039/c6ra26920f

Cited by 33 publications

(23 citation statements)

References 34 publications

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“…The binding affinity of the solvent (acetone) varies with the crystal faces in the following order: (002) ≈ (210) > (200) > (020) > (111). These results also showed good agreement with the experimental RDX morphology grown in acetone . Experimental studies conducted by Van der Heijden et al revealed that the change in morphology of particles of RDX, HMX, and CL-20 was due to the interaction between solvent and growth faces, variations in supersaturation, and presence of impurities .…”

Section: Resultssupporting

confidence: 86%

“…These results also showed good agreement with the experimental RDX morphology grown in acetone. 50 Experimental studies conducted by Van der Heijden et al revealed that the change in morphology of particles of RDX, HMX, and CL-20 was due to the interaction between solvent and growth faces, variations in supersaturation, and presence of impurities. 12 They concluded that with the increase of supersaturation above 40%, particles with random orientations were formed.…”

Section: Resultsmentioning

confidence: 99%

“…49 Recently, Liu et al studied the effect of the solvent (acetone) at the five growth faces of RDX particles through computational simulation using molecular dynamics method along with quantum chemistry calculations. 50 It was reported that morphology of RDX particles is dominated by five growth faces viz. (111), ( 200), (020), (002), and (210).…”

Section: Resultsmentioning

confidence: 99%

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Engineering the Morphology and Particle Size of High Energetic Compounds Using Drop-by-Drop and Drop-to-Drop Solvent–Antisolvent Interaction Methods

2019

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Morphology-controlled precipitation of three powerful organic high energetic compounds (HECs) viz. cyclotrimethylenetrinitramine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and 2-methyl-1,3,5-trinitrobenzene (TNT) was achieved by two different processes, namely, drop-by-drop (DBD) and drop-to-drop (DTD) solvent–antisolvent interaction methods. Effect of different experimental parameters on the mean size and morphology of the prepared submicron-sized particles of HECs was investigated thoroughly. The DBD method favors the formation of nanosized particles of RDX and TNT at lower concentrations (5 mM). However, a significant increase in the mean particle size occurred at higher concentrations (25 and 50 mM). Formation of facetted crystals of RDX, HMX, and nanorods of TNT was observed at higher concentrations because of the interaction of crystal facets with the antisolvent. Relatively, smaller sized, spherical particles of RDX and HMX could be prepared through the DTD method even at higher concentrations (25 mM). The DTD method is a continuous process and hence is a facile method for industrial applications. X-ray diffraction and Fourier transform infrared spectroscopy studies revealed that RDX, HMX and TNT were precipitated in their most stable polymorphic forms α, β, and monoclinic, respectively. Differential scanning calorimetry showed that the thermal response of the nano-HECs was similar to the respective raw-HECs. A slight decrease in crystallinity and the melting point was observed because of the decrease in the mean particle size.

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Section: Resultssupporting

confidence: 86%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Engineering the Morphology and Particle Size of High Energetic Compounds Using Drop-by-Drop and Drop-to-Drop Solvent–Antisolvent Interaction Methods

2019

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“…Chen investigated the solvent effects of acetone (AC) and cyclohexanone (CYC) on the crystal morphology of 1,3,5‐trinitro‐1,3,5‐triazinane (RDX) with the modified attachment energy (MAE) model through molecular dynamic (MD) simulations. In order to understand the AC solvent effects on the RDX crystal morphology, Liu studied the growth of the ctystal at the molecular level . The AC and acetonitrile (ACN) solvent effects on the crystal morphology of octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (HMX) were simulated by adopting MAE models.…”

Section: Introductionmentioning

confidence: 99%

Understanding the Effect of Solvent on the Growth and Crystal Morphology of MTNP/CL‐20 Cocrystal Explosive: Experimental and Theoretical Studies

Zhu

Zhang

Gou

et al. 2018

Crystal Research and Technology

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The cocrystal of 1-methyl-3,4,5-trinitro-1H-pyrazole (MTNP) and 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20) is prepared in ethanol and investigated through molecular dynamic and quantum chemistry methods. In order to study the solvent effect on the growth and crystal morphology of the cocrystal, MTNP/CL-20-solvent and MTNP/CL-20-solution interfacial models are constructed and simulated at temperatures ranging from 293 to 323 K. The analyses of polarity and absorption energy show that ethanol molecules have a larger influence on (0 -2 0) and (0 2 0) growth surfaces than other faces at each temperature and the predicting and experimental crystal morphologies are similar. By analyzing the binding energy of MTNP/CL-20-solution models, it is clear that MTNP and CL-20 molecules are easier to be adsorbed on the growth surfaces than ethanol in the solution, and the results of cooperativity effect show that the MTNP binding to CL-20 is tighter in the presence of ethanol. Those are perhaps the reasons why crystals with good quality were obtained from the ethanol solvent. Experiment and Computation ExperimentMTNP and CL-20 were supplied by North University of China. Ethanol absolute was provided by Chengdu Institute of Chemical Reagents. MTNP and CL-20 were dissolved in 20 ml ethanol absolute at a molar ratio of 1: 1 and were stirred for half an hour. Then the mixtures were filtered through a 22 μm dialyzer. The beaker flask with the solution was putted in water bath at 30°C.

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“…To maximize the exposed surface for a given load catalyst at the nanoscale, metal nanoparticles have been widely employed in a wide range of catalytic systems [16][17][18] . In particular, the growth process of polyhedral crystals has been explored with significant interest not only due to the emergence of new or enhanced properties from selected crystal surfaces, but also due to the opportunity for fundamental studies on the control nucleation and growth kinetics involved along the crystallization mechanism 19 .…”

Section: Morphology That Mattersmentioning

confidence: 99%

Reading at exposed surfaces: theoretical insights into photocatalytic activity of ZnWO4

et al. 2018

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Understanding the criteria warranting the existence, stability, and activity of a given configuration of atoms has pivotal relevance in chemical and materials science. Photocatalysts, traditionally semiconductors, are essential for processes ranging from water purification to water splitting, air filtration, and surgical instrument sterilization, and harvest optical energy to drive chemical reactions. These semiconductors harvest optical energy to drive chemical reactions. With chemical reactions dictated by atomic and molecular interactions at the nanoscale, examining these processes with near-atomic resolution is necessary to understand photochemical processes in depth and to improve materials for next-generation catalysts. The performance and key electronic properties of semiconductors are dictated by the interplay between the surface chemistry and morphology, whose manipulation has inspired experimental and theoretical researchers. This interplay has been clarified by theoretical studies based on atomic-scale modelling with particular attention given to two sets of degreesof-freedom: the atomic positions and chemical configuration. This perspective article presents the major computational challenges and modern methodological strategies toward advancing the field. The ZnWO 4 material was selected as a case study, and the key concepts developed in recent years are discussed to clarify the morphology, i.e., the exposed surfaces of materials, and explain its functional properties or performance. First-principle calculations capture the geometric and electronic effects on the photocatalytic activity in agreement with experimental data. Indeed, important and often surprising structure-function relations have been observed based in depth atomistic modelling on morphological analysis. An overview of past achievements and future directions is provided according to the authors' outlook.

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Understanding the growth morphology of explosive crystals in solution: insights from solvent behavior at the crystal surface

Abstract: The solvent effect on the growth morphology of an explosive crystal was explored by deciphering the molecular interactions at the crystal–solvent interface.

Cited by 33 publications

References 34 publications

Engineering the Morphology and Particle Size of High Energetic Compounds Using Drop-by-Drop and Drop-to-Drop Solvent–Antisolvent Interaction Methods

Engineering the Morphology and Particle Size of High Energetic Compounds Using Drop-by-Drop and Drop-to-Drop Solvent–Antisolvent Interaction Methods

Understanding the Effect of Solvent on the Growth and Crystal Morphology of MTNP/CL‐20 Cocrystal Explosive: Experimental and Theoretical Studies

Reading at exposed surfaces: theoretical insights into photocatalytic activity of ZnWO4

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