scholarly journals Molecular design and properties of bridged energetic pyridines derivatives

RSC Advances ◽  
2019 ◽  
Vol 9 (65) ◽  
pp. 37747-37758 ◽  
Author(s):  
Diandian Zhai ◽  
Jinpeng Wang ◽  
Lina Hao ◽  
Congming Ma ◽  
Peng Ma ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Electrostatic Potential ◽  
Electronic Structures ◽  
Molecular Design ◽  
Detonation Properties ◽  
Energetic Compounds ◽  
Thermal Stabilities

A series of bridged pyridine-based energetic compounds were designed and their geometrical/electronic structures, ΔHf, detonation properties, thermal stabilities, thermodynamic properties and electrostatic potential were fully investigated using DFT.

scholarly journals Screening for energetic compounds based on 1,3-dinitrohexahydropyrimidine skeleton and 5-various explosopheres: molecular design and computational study

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Binghui Duan ◽  
Ning Liu ◽  
Xianming Lu ◽  
Hongchang Mo ◽  
Qian Zhang ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Energetic Materials ◽  
Molecular Design ◽  
Computational Study ◽  
Impact Sensitivity ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Energetic Compounds ◽  
Good Thermal Stability ◽  
Energetic Performance

Abstract In this paper, twelve 1,3-dinitrohexahydropyrimidine-based energetic compounds were designed by introducing various explosopheres into hexahydropyrimidine skeleton. Their geometric and electronic structures, heats of formation (HOFs), energetic performance, thermal stability and impact sensitivity were discussed. It is found that the incorporation of electron-withdrawing groups (–NO2, –NHNO2, –N3, –CH(NO2)2, –CF(NO2)2, –C(NO2)3) improves HOFs of the derivatives and all the substituents contribute to enhancing the densities and detonation properties (D, P) of the title compounds. Therein, the substitution of –C(NO2)3 features the best energetic performance with detonation velocity of 9.40 km s−1 and detonation pressure of 40.20 GPa. An analysis of the bond dissociation energies suggests that N–NO2 bond may be the initial site in the thermal decompositions for most of the derivatives. Besides, –ONO2 and –NF2 derivatives stand out with lower impact sensitivity. Characters with striking detonation properties (D = 8.62 km s−1, P = 35.08 GPa; D = 8.81 km s−1, P = 34.88 GPa), good thermal stability, and acceptable impact sensitivity (characteristic height H50 over 34 cm) lead novel compounds 5,5-difluoramine-1,3-dinitrohexahydropyrimidine (K) and 5-fluoro-1,3,5-trinitrohexahydropyrimidine (L) to be very promising energetic materials. This work provides the theoretical molecular design and a reasonable synthetic route of L for further experimental synthesis and testing.

Study on the synthesis of 2-fluoro-2,2-dinitroethyl esters as a potential melt cast matrix in explosive charges

2017 ◽  
Vol 41 (21) ◽  
pp. 12700-12706 ◽  
Author(s):  
Jinchao Ma ◽  
Hongwei Yang ◽  
Guangbin Cheng
Keyword(s):  
Detonation Properties ◽  
Energetic Compounds ◽  
Melting Points ◽  
Thermal Stabilities ◽  
Explosive Charges

Polynitro energetic compounds with low melting points, high thermal stabilities, good detonation properties, and considerably mechanical insensitivities are reported; some of these compounds are promising potential replacements of TNT used in melt cast explosives.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Mono-N-oxidation of heterocycle-fused pyrimidines

2021 ◽  
Vol 50 (6) ◽  
pp. 2143-2148
Author(s):  
Yongxing Tang ◽  
Kejia Li ◽  
Ajay Kumar Chinnam ◽  
Richard J. Staples ◽  
Jean'ne M. Shreeve
Keyword(s):  
Mild Oxidation ◽  
Oxidation Reactions ◽  
Energetic Compounds ◽  
Thermal Stabilities

Mild oxidation reactions of nitrogen-rich heterocyclic rings lead to the formation of energetic compounds with the mono-N-oxide moiety which show good thermal stabilities and detonation performances.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Thermal stabilities, electronic structures and optical properties of intrinsic defects and dopant cerium in Ca4F2Si2O7

2017 ◽  
Vol 713 ◽  
pp. 28-37 ◽  
Author(s):  
Jun Wen ◽  
Yau-Yuen Yeung ◽  
Lixin Ning ◽  
Chang-Kui Duan ◽  
Yucheng Huang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
Thermal Stabilities ◽  
Intrinsic Defects

A study of N-trinitroethyl-substituted aminofurazans: high detonation performance energetic compounds with good oxygen balance

2015 ◽  
Vol 3 (15) ◽  
pp. 8156-8164 ◽  
Author(s):  
Qiong Yu ◽  
Zhixin Wang ◽  
Bo Wu ◽  
Hongwei Yang ◽  
Xuehai Ju ◽  
...  
Keyword(s):  
Detonation Performance ◽  
Detonation Properties ◽  
Oxygen Balance ◽  
Energetic Compounds

An N-nitrated trinitroethylamino azofurazan derivative possesses an oxygen balance of zero and exhibits outstanding detonation properties (D, 9486 m s−1; P, 40.8 GPa).

scholarly journals Polysiloxane-Based Side Chain Liquid Crystal Polymers: From Synthesis to Structure–Phase Transition Behavior Relationships

Polymers ◽  
2018 ◽  
Vol 10 (7) ◽  
pp. 794 ◽  
Author(s):  
Lanying Zhang ◽  
Wenhuan Yao ◽  
Yanzi Gao ◽  
Cuihong Zhang ◽  
Huai Yang
Keyword(s):  
Phase Transition ◽  
Liquid Crystal ◽  
Liquid Crystalline ◽  
Molecular Design ◽  
Molecular Structures ◽  
Polymer Materials ◽  
Side Chain ◽  
Liquid Crystal Polymers ◽  
Thermal Stabilities ◽  
Structure Phase Transition

Organosilicon polymer materials play an important role in certain applications due to characteristics of much lower glass transition temperatures (Tg), viscosities, surface energy, as well as good mechanical, thermal stabilities, and insulation performance stemming from the higher bond energy and the larger bond angles of the adjacent silicon-oxygen bond. This critical review highlights developments in the synthesis, structure, and phase transition behaviors of polysiloxane-based side chain liquid crystal polymers (PSCLCPs) of linear and cyclic polysiloxanes containing homopolymers and copolymers. Detailed synthetic strategies are elaborated, and the relationship between molecular structures and liquid crystalline phase transition behaviors is systematically discussed, providing theoretical guidance on the molecular design of the materials.

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