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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2020
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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. |
format | Online Article Text |
id | pubmed-7012884 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
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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