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Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning

Temperature-induced morphological changes are one of the strategies for designing crystal shapes, but the role of temperature in enhancing or inhibiting crystal growth is not well understood yet. To meet the requirements of high density and low sensitivity, we need to control the crystal morphology...

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Autores principales: Song, Liang, Zhao, Feng-Qi, Xu, Si-Yu, Ju, Xue-Hai, Ye, Cai-Chao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7012884/
https://www.ncbi.nlm.nih.gov/pubmed/32047205
http://dx.doi.org/10.1038/s41598-020-59261-3
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author Song, Liang
Zhao, Feng-Qi
Xu, Si-Yu
Ju, Xue-Hai
Ye, Cai-Chao
author_facet Song, Liang
Zhao, Feng-Qi
Xu, Si-Yu
Ju, Xue-Hai
Ye, Cai-Chao
author_sort Song, Liang
collection PubMed
description Temperature-induced morphological changes are one of the strategies for designing crystal shapes, but the role of temperature in enhancing or inhibiting crystal growth is not well understood yet. To meet the requirements of high density and low sensitivity, we need to control the crystal morphology of the energetic materials. We studied the crystal morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7) in dimethyl sulfoxide/water mixed solvent by using the modified Hartman-Perdok theorem. Molecular dynamics simulations were used to determine the interaction of FOX-7 and solvents. The results showed that the crystal shape of FOX-7 is hexagonal, the (101) face is the largest exposed face and is adjacent to six crystal faces at 354 K. As the temperature goes down, the area of the (001) face is significantly reduced. The crystal morphology of FOX-7 at 324 K has a smaller aspect ratio of 4.72, and this temperature is suitable for tuning the morphology from slender hexagon into diamond. The prediction results are in remarkable agreement with the experiments. Moreover, we predicted the evolution path of FOX-7 morphology by Gibbs-Curie-Wulff theorem and explained the variation of crystal shape caused by different external conditions in the actual crystallization process.
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spelling pubmed-70128842020-02-21 Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning Song, Liang Zhao, Feng-Qi Xu, Si-Yu Ju, Xue-Hai Ye, Cai-Chao Sci Rep Article Temperature-induced morphological changes are one of the strategies for designing crystal shapes, but the role of temperature in enhancing or inhibiting crystal growth is not well understood yet. To meet the requirements of high density and low sensitivity, we need to control the crystal morphology of the energetic materials. We studied the crystal morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7) in dimethyl sulfoxide/water mixed solvent by using the modified Hartman-Perdok theorem. Molecular dynamics simulations were used to determine the interaction of FOX-7 and solvents. The results showed that the crystal shape of FOX-7 is hexagonal, the (101) face is the largest exposed face and is adjacent to six crystal faces at 354 K. As the temperature goes down, the area of the (001) face is significantly reduced. The crystal morphology of FOX-7 at 324 K has a smaller aspect ratio of 4.72, and this temperature is suitable for tuning the morphology from slender hexagon into diamond. The prediction results are in remarkable agreement with the experiments. Moreover, we predicted the evolution path of FOX-7 morphology by Gibbs-Curie-Wulff theorem and explained the variation of crystal shape caused by different external conditions in the actual crystallization process. Nature Publishing Group UK 2020-02-11 /pmc/articles/PMC7012884/ /pubmed/32047205 http://dx.doi.org/10.1038/s41598-020-59261-3 Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Song, Liang
Zhao, Feng-Qi
Xu, Si-Yu
Ju, Xue-Hai
Ye, Cai-Chao
Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
title Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
title_full Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
title_fullStr Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
title_full_unstemmed Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
title_short Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
title_sort crystal morphology prediction and anisotropic evolution of 1,1-diamino-2,2-dinitroethylene (fox-7) by temperature tuning
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7012884/
https://www.ncbi.nlm.nih.gov/pubmed/32047205
http://dx.doi.org/10.1038/s41598-020-59261-3
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