MyJournals Home  

RSS FeedsMolecules, Vol. 28, Pages 4534: Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures (Molecules)

 
 

3 june 2023 10:09:19

 
Molecules, Vol. 28, Pages 4534: Prediction of Ethanol-Mediated Growth Morphology of Ammonium Dinitramide/Pyrazine-1,4-Dioxide Cocrystal at Different Temperatures (Molecules)
 


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.


 
77 viewsCategory: Biochemistry, Chemistry, Molecular Biology
 
Molecules, Vol. 28, Pages 4532: Is It Still Relevant to Discover New ACE Inhibitors from Natural Products? YES, but Only with Comprehensive Approaches to Address the Patients’ Real Problems: Chronic Dry Cough and Angioedema (Molecules)
Molecules, Vol. 28, Pages 4535: Multi-Omics Analysis Revealed Increased De Novo Synthesis of Serine and Lower Activity of the Methionine Cycle in Breast Cancer Cell Lines (Molecules)
 
 
blog comments powered by Disqus


MyJournals.org
The latest issues of all your favorite science journals on one page

Username:
Password:

Register | Retrieve

Search:

Molecular Biology


Copyright © 2008 - 2024 Indigonet Services B.V.. Contact: Tim Hulsen. Read here our privacy notice.
Other websites of Indigonet Services B.V.: Nieuws Vacatures News Tweets Nachrichten