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Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures
The crystal morphology of high energetic materials plays a crucial role in aspects of their safety performance such as impact sensitivity. In order to reveal the crystal morphology of ammonium dinitramide/pyrazine-1,4-dioxide (ADN/PDO) cocrystal at different temperatures, the modified attachment ene...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10254345/ https://www.ncbi.nlm.nih.gov/pubmed/37299009 http://dx.doi.org/10.3390/molecules28114534 |
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author | Zhang, Yuanping Ma, Boyu Jia, Xinlei Hou, Conghua |
author_facet | Zhang, Yuanping Ma, Boyu Jia, Xinlei Hou, Conghua |
author_sort | Zhang, Yuanping |
collection | PubMed |
description | The crystal morphology of high energetic materials plays a crucial role in aspects of their safety performance such as impact sensitivity. In order to reveal the crystal morphology of ammonium dinitramide/pyrazine-1,4-dioxide (ADN/PDO) cocrystal at different temperatures, the modified attachment energy model (MAE) was used at 298, 303, 308, and 313 K to predict the morphology of the ADN/PDO cocrystal under vacuum and ethanol. The results showed that under vacuum conditions, five growth planes of the ADN/PDO cocrystal were given, which were (1 0 0), (0 1 1), (1 1 0), (1 1 −1), and (2 0 −2). Among them, the ratios of the (1 0 0) and (0 1 1) planes were 40.744% and 26.208%, respectively. In the (0 1 1) crystal plane, the value of S was 1.513. The (0 1 1) crystal plane was more conducive to the adsorption of ethanol molecules. The order of binding energy between the ADN/PDO cocrystal and ethanol solvent was (0 1 1) > (1 1 −1) > (2 0 −2) > (1 1 0) > (1 0 0). The radial distribution function analysis revealed that there were hydrogen bonds between the ethanol and the ADN cations, van der Waals interactions with the ADN anions. As the temperature increased, the aspect ratio of the ADN/PDO cocrystal was reduced, making the crystal more spherical, which helped to further reduce the sensitivity of this explosive. |
format | Online Article Text |
id | pubmed-10254345 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-102543452023-06-10 Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures Zhang, Yuanping Ma, Boyu Jia, Xinlei Hou, Conghua Molecules Article The crystal morphology of high energetic materials plays a crucial role in aspects of their safety performance such as impact sensitivity. In order to reveal the crystal morphology of ammonium dinitramide/pyrazine-1,4-dioxide (ADN/PDO) cocrystal at different temperatures, the modified attachment energy model (MAE) was used at 298, 303, 308, and 313 K to predict the morphology of the ADN/PDO cocrystal under vacuum and ethanol. The results showed that under vacuum conditions, five growth planes of the ADN/PDO cocrystal were given, which were (1 0 0), (0 1 1), (1 1 0), (1 1 −1), and (2 0 −2). Among them, the ratios of the (1 0 0) and (0 1 1) planes were 40.744% and 26.208%, respectively. In the (0 1 1) crystal plane, the value of S was 1.513. The (0 1 1) crystal plane was more conducive to the adsorption of ethanol molecules. The order of binding energy between the ADN/PDO cocrystal and ethanol solvent was (0 1 1) > (1 1 −1) > (2 0 −2) > (1 1 0) > (1 0 0). The radial distribution function analysis revealed that there were hydrogen bonds between the ethanol and the ADN cations, van der Waals interactions with the ADN anions. As the temperature increased, the aspect ratio of the ADN/PDO cocrystal was reduced, making the crystal more spherical, which helped to further reduce the sensitivity of this explosive. MDPI 2023-06-03 /pmc/articles/PMC10254345/ /pubmed/37299009 http://dx.doi.org/10.3390/molecules28114534 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Zhang, Yuanping Ma, Boyu Jia, Xinlei Hou, Conghua Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures |
title | Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures |
title_full | Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures |
title_fullStr | Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures |
title_full_unstemmed | Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures |
title_short | Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures |
title_sort | prediction of ethanol-mediated growth morphology of ammonium dinitramide/pyrazine-1,4-dioxide cocrystal at different temperatures |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10254345/ https://www.ncbi.nlm.nih.gov/pubmed/37299009 http://dx.doi.org/10.3390/molecules28114534 |
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