Structural transformation and absorption properties of 2,4,6-Trinitro-2,4,6-triazacyclohexanone under high pressures

Ma, Pengtao; Wang, Jinpeng; Zhai, Diandian; Hao, Lina; Ma, Congming; Pan, Yong; Jiang, Juncheng; Zhu, Shunguan

doi:10.1016/j.molstruc.2019.07.020

Cited by 9 publications

(1 citation statement)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…High energy density materials have attracted considerable attention because of their good properties. − The study of the external electric field effect on a molecule has critical guiding significance for the study of the properties of energetic materials and the purposeful synthesis of new explosives with high-performance indices, , such as safety and stability, difficulty in trigger, and more energy when they explode.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on CL-20-Based Cocrystal Energetic Compounds in an External Electric Field

et al. 2020

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Theoretical Study on CL-20-Based Cocrystal Energetic Compounds in an External Electric Field

et al. 2020

Self Cite

View full text Add to dashboard Cite

show abstract

Pressure induced structural behavior of energetic cocrystal TNT/TNB: a density functional theory study

Liu

Hao

et al. 2020

J Mol Model

View full text Add to dashboard Cite

Theoretical studies of novel high energy density materials based on oxadiazoles

Xia

Zhang

et al. 2021

J Mol Model

Self Cite

View full text Add to dashboard Cite

In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups as well as changing the bridge between the parent. These compounds had high-density and excellent detonation properties. The electrostatic potentials of the designed compounds were analyzed using density functional theory (DFT). The structure, heat of formation (HOF), density, detonation performances (detonation pressure P, detonation velocity D, detonation heat Q), and thermal stability of each compound were systematically studied based on molecular dynamics. The results showed that the -N3 group has the greatest improvement in HOF. For the detonation performances, the directly linked, -N=N-, -NH-NH-were beneficial when used as a bridge between 1,2,5-oxadiazole and 1,3,4-oxadiazole, and it can also be found that bridge changing had little effect on the trend of detonation performance, while energetic gourps changing influenced differently. The designed compounds (except for A2, B2, B4) all had higher detonation properties than TNT, A6(D = 9.41 km s -1 , P = 41.86 GPa, Q = 1572.251 cal g -1 ) was the highest, followed D6 had poorer performance (D = 8.96 km s -1 , P = 37.46 GPa, Q = 1354.51 cal g -1 ).

show abstract

Structural transformation and absorption properties of 2,4,6-Trinitro-2,4,6-triazacyclohexanone under high pressures

Cited by 9 publications

References 29 publications

Theoretical Study on CL-20-Based Cocrystal Energetic Compounds in an External Electric Field

Theoretical Study on CL-20-Based Cocrystal Energetic Compounds in an External Electric Field

Pressure induced structural behavior of energetic cocrystal TNT/TNB: a density functional theory study

Theoretical studies of novel high energy density materials based on oxadiazoles

Contact Info

Product

Resources

About