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First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

[Image: see text] 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a highly promising energetic material (EM) with high safety. Understanding its microscopic response mechanisms within the external stimulus is meaningful for the design of EMs. In order to comprehend the complicated phenomena, it...

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Autores principales: Wang, Xian, Zeng, Qun, Li, Jinshan, Yang, Mingli
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6921264/
https://www.ncbi.nlm.nih.gov/pubmed/31867497
http://dx.doi.org/10.1021/acsomega.9b02410
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author Wang, Xian
Zeng, Qun
Li, Jinshan
Yang, Mingli
author_facet Wang, Xian
Zeng, Qun
Li, Jinshan
Yang, Mingli
author_sort Wang, Xian
collection PubMed
description [Image: see text] 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a highly promising energetic material (EM) with high safety. Understanding its microscopic response mechanisms within the external stimulus is meaningful for the design of EMs. In order to comprehend the complicated phenomena, it is necessary to employ molecular simulation methods to investigate the response mechanisms with the force field (FF) at an atomic level. In this work, we developed a tailored FF for LLM-105 based on first-principles calculations. The validity of the FF was evaluated by molecular dynamics simulations. The structural parameters of LLM-105 predicted by FF are in good agreement with the experimental values, such as lattice constant, bond length, bond angle, dihedral angle and center of mass, and so forth. Moreover, the FF possesses good performance to describe the structural response on pressure accurately. In general, our work not only builds a balanced FF in gas and condensed phases, but also provides a useful tool to study the properties about LLM-105 at a large scale, which is helpful to improve the understanding about the balance between energy and safety in EMs.
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spelling pubmed-69212642019-12-20 First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) Wang, Xian Zeng, Qun Li, Jinshan Yang, Mingli ACS Omega [Image: see text] 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a highly promising energetic material (EM) with high safety. Understanding its microscopic response mechanisms within the external stimulus is meaningful for the design of EMs. In order to comprehend the complicated phenomena, it is necessary to employ molecular simulation methods to investigate the response mechanisms with the force field (FF) at an atomic level. In this work, we developed a tailored FF for LLM-105 based on first-principles calculations. The validity of the FF was evaluated by molecular dynamics simulations. The structural parameters of LLM-105 predicted by FF are in good agreement with the experimental values, such as lattice constant, bond length, bond angle, dihedral angle and center of mass, and so forth. Moreover, the FF possesses good performance to describe the structural response on pressure accurately. In general, our work not only builds a balanced FF in gas and condensed phases, but also provides a useful tool to study the properties about LLM-105 at a large scale, which is helpful to improve the understanding about the balance between energy and safety in EMs. American Chemical Society 2019-12-04 /pmc/articles/PMC6921264/ /pubmed/31867497 http://dx.doi.org/10.1021/acsomega.9b02410 Text en Copyright © 2019 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Wang, Xian
Zeng, Qun
Li, Jinshan
Yang, Mingli
First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
title First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
title_full First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
title_fullStr First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
title_full_unstemmed First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
title_short First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
title_sort first-principles-based force field for 2,6-diamino-3,5-dinitropyrazine-1-oxide (llm-105)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6921264/
https://www.ncbi.nlm.nih.gov/pubmed/31867497
http://dx.doi.org/10.1021/acsomega.9b02410
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