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Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials
The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations. By comparison, the 2D fingerprint plot, Hirshfeld surface, reduced density gradient isosurface, and electrostatic potentia...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9229783/ https://www.ncbi.nlm.nih.gov/pubmed/35744882 http://dx.doi.org/10.3390/molecules27123755 |
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author | Liu, Yan An, Chongwei Liu, Ning Wang, Minchang Ye, Baoyun Liao, Dongjie |
author_facet | Liu, Yan An, Chongwei Liu, Ning Wang, Minchang Ye, Baoyun Liao, Dongjie |
author_sort | Liu, Yan |
collection | PubMed |
description | The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations. By comparison, the 2D fingerprint plot, Hirshfeld surface, reduced density gradient isosurface, and electrostatic potential surface were studied to detect the intermolecular interactions. Meanwhile, the effects of vacuum and different solvents on the crystal habit of CL-20, HATO, and FOX-7 were studied by AE and MAE model, respectively. The energy calculation was also analysed based on the equilibrium structures of these crystal models by MD simulations. Our results would provide fundamental insights for the crystal engineering of energetic materials. |
format | Online Article Text |
id | pubmed-9229783 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-92297832022-06-25 Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials Liu, Yan An, Chongwei Liu, Ning Wang, Minchang Ye, Baoyun Liao, Dongjie Molecules Article The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations. By comparison, the 2D fingerprint plot, Hirshfeld surface, reduced density gradient isosurface, and electrostatic potential surface were studied to detect the intermolecular interactions. Meanwhile, the effects of vacuum and different solvents on the crystal habit of CL-20, HATO, and FOX-7 were studied by AE and MAE model, respectively. The energy calculation was also analysed based on the equilibrium structures of these crystal models by MD simulations. Our results would provide fundamental insights for the crystal engineering of energetic materials. MDPI 2022-06-10 /pmc/articles/PMC9229783/ /pubmed/35744882 http://dx.doi.org/10.3390/molecules27123755 Text en © 2022 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 Liu, Yan An, Chongwei Liu, Ning Wang, Minchang Ye, Baoyun Liao, Dongjie Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials |
title | Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials |
title_full | Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials |
title_fullStr | Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials |
title_full_unstemmed | Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials |
title_short | Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials |
title_sort | noncovalent interactions and crystal structure prediction of energetic materials |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9229783/ https://www.ncbi.nlm.nih.gov/pubmed/35744882 http://dx.doi.org/10.3390/molecules27123755 |
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