Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory

The 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a newly energetic material with an excellent performance and low sensitivity and has attracted considerable attention. On the basis of the dispersion-corrected density functional theory (DFT-D), the high-pressure responses of vibrational prope...

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Autores principales:	Tianming Li, Junyu Fan, Zhuoran Wang, Hanhan Qi, Yan Su, Jijun Zhao
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	high pressure vibrational properties energetic material anisotropy uniaxial compression Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/b5aacac0abb348de98727db06df406fc
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spelling	oai:doaj.org-article:b5aacac0abb348de98727db06df406fc2021-11-25T18:27:35ZCompression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory10.3390/molecules262268311420-3049https://doaj.org/article/b5aacac0abb348de98727db06df406fc2021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/6831https://doaj.org/toc/1420-3049The 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a newly energetic material with an excellent performance and low sensitivity and has attracted considerable attention. On the basis of the dispersion-corrected density functional theory (DFT-D), the high-pressure responses of vibrational properties, in conjunction with structural properties, are used to understand its intermolecular interactions and anisotropic properties under hydrostatic and uniaxial compressions. At ambient and pressure conditions, the DFT-D scheme could reasonably describe the structural parameters of LLM-105. The hydrogen bond network, resembling a parallelogram shape, links two adjacent molecules and contributes to the structure stability under hydrostatic compression. The anisotropy of LLM-105 is pronounced, especially for Raman spectra under uniaxial compression. Specifically, the red-shifts of modes are obtained for [100] and [010] compressions, which are caused by the pressure-induced enhance of the strength of the hydrogen bonds. Importantly, coupling modes and discontinuous Raman shifts are observed along [010] and [001] compressions, which are related to the intramolecular vibrational redistribution and possible structural transformations under uniaxial compressions. Overall, the detailed knowledge of the high-pressure responses of LLM-105 is established from the atomistic level. Uniaxial compression responses provide useful insights for realistic shock conditions.Tianming LiJunyu FanZhuoran WangHanhan QiYan SuJijun ZhaoMDPI AGarticlehigh pressurevibrational propertiesenergetic materialanisotropyuniaxial compressionOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6831, p 6831 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	high pressure vibrational properties energetic material anisotropy uniaxial compression Organic chemistry QD241-441
spellingShingle	high pressure vibrational properties energetic material anisotropy uniaxial compression Organic chemistry QD241-441 Tianming Li Junyu Fan Zhuoran Wang Hanhan Qi Yan Su Jijun Zhao Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory
description	The 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a newly energetic material with an excellent performance and low sensitivity and has attracted considerable attention. On the basis of the dispersion-corrected density functional theory (DFT-D), the high-pressure responses of vibrational properties, in conjunction with structural properties, are used to understand its intermolecular interactions and anisotropic properties under hydrostatic and uniaxial compressions. At ambient and pressure conditions, the DFT-D scheme could reasonably describe the structural parameters of LLM-105. The hydrogen bond network, resembling a parallelogram shape, links two adjacent molecules and contributes to the structure stability under hydrostatic compression. The anisotropy of LLM-105 is pronounced, especially for Raman spectra under uniaxial compression. Specifically, the red-shifts of modes are obtained for [100] and [010] compressions, which are caused by the pressure-induced enhance of the strength of the hydrogen bonds. Importantly, coupling modes and discontinuous Raman shifts are observed along [010] and [001] compressions, which are related to the intramolecular vibrational redistribution and possible structural transformations under uniaxial compressions. Overall, the detailed knowledge of the high-pressure responses of LLM-105 is established from the atomistic level. Uniaxial compression responses provide useful insights for realistic shock conditions.
format	article
author	Tianming Li Junyu Fan Zhuoran Wang Hanhan Qi Yan Su Jijun Zhao
author_facet	Tianming Li Junyu Fan Zhuoran Wang Hanhan Qi Yan Su Jijun Zhao
author_sort	Tianming Li
title	Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory
title_short	Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory
title_full	Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory
title_fullStr	Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory
title_full_unstemmed	Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory
title_sort	compression behavior and vibrational properties of new energetic material llm-105 analyzed using the dispersion-corrected density functional theory
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/b5aacac0abb348de98727db06df406fc
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Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory

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