Crystal morphology of 3, 4-bis(3-nitrofurazan-4-yl)furoxan (DNTF) in a solvent system: molecular dynamics simulation and sensitivity study. Issue 16 (29th March 2016)

• Record Type: Journal Article
• Authors: Liu, Ning; Li, Ya-nan; Zeman, Svatopluk; Shu, Yuan-jie; Wang, Bo-zhou; Zhou, Yan-shui; Zhao, Qiang-li; Wang, Wen-liang
• Is Part Of: CrystEngComm. Volume 18:Issue 16(2016)
• Page Start: 2843
• Page End: 2851
• Publication Date: 2016-03-29
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c6ce00049e
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : The crystal morphologies of 3, 4-bis(3-nitrofurazan-4-yl)furoxan in solvents are predicted by molecular dynamics simulation and corresponding sensitivities are also reported. Abstract : 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 H2 O/acetic acid (AcOH) and H2 O/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.