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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...

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Detalles Bibliográficos
Autores principales: Liu, Yan, An, Chongwei, Liu, Ning, Wang, Minchang, Ye, Baoyun, Liao, Dongjie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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.
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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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