Crystal morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) in a solvent system: molecular dynamics simulation and sensitivity study
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Datum publikování
2016
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Royal Society of Chemistry
Abstrakt
Herein, the attachment energy (AE) model was employed to study the growth morphology of 3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) under vacuum and solvent conditions by molecular dynamics simulation. The DNTF crystals were cultivated in H2O/acetic acid (AcOH) and H2O/EtOH solvents by natural cooling. The calculated results show that the (0 1 1) and (0 0 1) faces have large morphological importance in these two solvent systems, and the predicted DNTF morphologies agree qualitatively with those of the observed experimental results. Radial distribution function (RDF) and diffusion coefficient analyses were performed to explore the adsorption and diffusion behaviors of solvent molecules on DNTF surfaces. Furthermore, the impact and friction sensitivities of different crystal morphologies of DNTF were also tested and discussed. Results suggest that crystal morphology is an important impact factor for controlling the sensitivity of explosives.
Rozsah stran
p. 2843-2851
ISSN
1466-8033
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Zdrojový dokument
CrystEngComm, volume 18, issue: 16
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open access
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habit controlling factor, growth-morphology, 3,4-dinitrofurazanfuroxan, DNTF, thermal sensitivity, attachment energy, decomposition, temperature, solubility, prediction, stability, habit controlling-faktor, růstová morfologie, 3,4-dinitrofurazanfuroxan, DNTF, tepelná citlivost, dodatečná energie, rozklad, teplota, rozpustnost, predikce, stabilita