scholarly journals Design and Selection of Pyrazolo[3,4-d][1,2,3] Triazole-based High-energy Materials

2021 ◽  
Author(s):  
Xinghui Jin ◽  
Luhao Liu ◽  
Jianhua Zhou ◽  
Bingcheng Hu
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
High Energy ◽  
Impact Sensitivity ◽  
High Energy Density ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
The Impact ◽  
Impact Sensitivities

Abstract In this study, we design a series of bridged energetic compounds based on pyrazolo[3,4-d][1, 2, 3]triazole to screen potential energetic materials with excellent detonation properties and acceptable sensitivities. The electronic structures, heats of formation, detonation velocity, detonation pressure, and impact sensitivity of the designed compounds were calculated using density functional theory. The results showed that the designed compounds have high positive heats of formation in the range of 1035.4 (A7) to 2851.4 kJ mol−1 (D2). Moreover, the designed compounds have high crystal densities and heats of detonation, which significantly enhance detonation pressures and velocities. The detonation pressures and velocities are in the ranges of 6.23 (A1) to 9.65 km s−1 (D3) and 15.7 to 43.9 GPa (E8), respectively. The impact sensitivity data also suggest that the designed compounds have impact sensitivities in an acceptable range. Considering detonation pressures, detonation velocities, and impact sensitivities, six compounds (C3, C5, D3, D5, E3, and F3) were screened as potential materials with high energy density, excellent detonation properties, and low impact sensitivities. Finally, the electronic structures of the screened compounds were simulated to provide further understanding on the physicochemical properties of these compounds.

Molecular design on a new family of azaoxaadamantane cage compounds as potential high-energy density compounds

2019 ◽  
Vol 97 (2) ◽  
pp. 86-93 ◽  
Author(s):  
Yong Pan ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Parent Compound ◽  
High Energy ◽  
High Energy Density ◽  
Lower Sensitivity ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Cage Compounds ◽  
New Family

A new family of azaoxaadamantane cage compounds were firstly designed by introducing the oxygen atom into hexanitrohexaazaoxaadmantane (HNHAA) to replace the N–NO2 group. Their properties including heats of formation (HOFs), detonation properties, strain energies, thermal stability, and sensitivity were extensively studied by using density functional theory. All of the title compounds exhibit surprisingly high density (ρ > 2.01 g/cm3) and excellent detonation properties (detonation velocity (D) > 9.29 km/s and detonation pressure (P) > 40.80 GPa). In particular, B (4,8,9,10-tetraazadioxaadamantane) and C (6,8,9,10-tetraazadioxaadamantane) have a remarkably high D and P values (9.70 km/s and 44.45 GPa, respectively), which are higher than that of HNHAA or CL-20. All of the title compound have higher thermal stability and lower sensitivity (h50 > 19.58 cm) compared with the parent compound HNHAA. Three triazatrioxaadamantane cage compounds, D (6,8,9-triazatrioxaadamantane), E (6,8,10-triazatrioxaadamantane), and F (8,9,10-triazatrioxaadamantane), are expected to be relatively insensitive explosives. All of the title compounds exhibit a combination of high denotation properties, good thermal stability, and low insensitivity.

scholarly journals Theoretical studies of novel high energy density materials based on oxadiazoles

2021 ◽  
Author(s):  
Wenxin Xia ◽  
Renfa Zhang ◽  
Xiaosong Xu ◽  
Congming Ma ◽  
Peng Ma ◽  
...  
Keyword(s):  
Density Functional ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Energetic Compounds ◽  
Functional Theory ◽  
High Energy Density Materials ◽  
Thermal Stability Of

Abstract In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 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 -N 3 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 groups 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 ).

scholarly journals Comparative Theoretical Studies on a Series of Novel Energetic Salts Composed of 4,8-Dihydrodifurazano[3,4-b,e]pyrazine-based Anions and Ammonium-based Cations

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3213 ◽  
Author(s):  
Binghui Duan ◽  
Ning Liu ◽  
Bozhou Wang ◽  
Xianming Lu ◽  
Hongchang Mo
Keyword(s):  
High Performance ◽  
Density Functional ◽  
Parent Compound ◽  
Impact Sensitivity ◽  
Detonation Performance ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Derivative Work ◽  
Energetic Salts

4,8-Dihydrodifurazano[3,4-b,e]pyrazine (DFP) is one kind of parent compound for the synthesis of various promising difurazanopyrazine derivatives. In this paper, eleven series of energetic salts composed of 4,8-dihydrodifurazano[3,4-b,e]pyrazine-based anions and ammonium-based cations were designed. Their densities, heats of formation, energetic properties, impact sensitivity, and thermodynamics of formation were studied and compared based on density functional theory and volume-based thermodynamics method. Results show that ammonium and hydroxylammonium salts exhibit higher densities and more excellent detonation performance than guanidinium and triaminoguanidinium salts. Therein, the substitution with electron-withdrawing groups (–NO2, –CH2NF2, –CH2ONO2, –C(NO2)3, –CH2N3) contributes to enhancing the densities, heats of formation, and detonation properties of the title salts, and the substitution of –C(NO2)3 features the best performance. Incorporating N–O oxidation bond to difurazano[3,4-b,e]pyrazine anion gives a rise to the detonation performance of the title salts, while increasing their impact sensitivity meanwhile. Importantly, triaminoguanidinium 4,8-dihydrodifurazano[3,4-b,e]pyrazine (J4) has been successfully synthesized. The experimentally determined density and H50 value of J4 are 1.602 g/cm3 and higher than 112 cm, which are consistent with theoretical values, supporting the reliability of calculation methods. J4 proves to be a thermally stable and energetic explosive with decomposition peak temperature of 216.7 °C, detonation velocity 7732 m/s, and detonation pressure 25.42 GPa, respectively. These results confirm that the derivative work in furazanopyrazine compounds is an effective strategy to design and screen out potential candidates for high-performance energetic salts.

Computational study of energetic derivatives of 3,3′-bridged ditriazoles

2020 ◽  
Vol 98 (3) ◽  
pp. 115-127 ◽  
Author(s):  
Raza Ullah Khan ◽  
Weihua Zhu
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Triazole Ring ◽  
High Energy ◽  
High Energy Density ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Geometrical Structures ◽  
Thermal Stabilities ◽  
High Energy Density Compounds

A series of energetic bridged ditriazole was designed by incorporating different bridges and substituents into 4H-1,2,4-triazole ring. The geometrical structures, heats of formation, detonation properties, electronic structures, thermodynamic properties, free spaces, impact sensitivities, and thermal stabilities of the designed compounds were evaluated by employing density functional theory. The results elucidate that the –N3 substituent and –N=N– bridge can sufficiently increase their heats of formation. The calculated values of detonation properties show that –NF2, –ONO2, –O–, and –N=N(O)– are useful structural fragments to improve their detonation performance. The incorporation of the oxy (–O–) bridge increases their HOMO–LUMO energy gaps. An analysis of h50 values indicate that most of the designed compounds are less sensitive. The N(ring)-NO2 bond in the majority of the derivatives may be a possible trigger bond in thermal decomposition process. The incorporation of –CH2–CH2– and –O– is helpful to enhance their thermal stabilities. Based on appropriate thermal stabilities and superb detonation properties, six compounds were screened as promising high energy density compounds.

scholarly journals Theoretical design of high-nitrogen energetic molecules: Performance prediction of pentazole-based derivatives

2021 ◽  
Author(s):  
Hao-Ran Wang ◽  
Chong Zhang ◽  
Cheng-Guo Sun ◽  
Bing-Cheng Hu ◽  
Xue-Hai Ju
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Hot Spot ◽  
High Energy ◽  
High Energy Density ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Energetic Compounds ◽  
High Nitrogen ◽  
Functional Theory

Abstract High nitrogen energetic compounds have always been a hot spot in energetic materials. In this work, we provide a new approach for the design of promising energetic molecules containing pentazole. Attractive energetic compounds include 5-amino-3-nitro-1H-1,2,4-triazole (ANTA) and 5-nitro-1,2,4-triazol-3-one(NTO) are used to effectively combine with pentazole to form a series of pentazole derivatives. Then, the NH2, NO2 or NF2 groups were introduced into the system to further adjust the property. Herein, the structures and densities of designed compounds as well as the heats of formation, detonation properties and impact sensitivities were predicted based on density functional theory (DFT). The results show that all ten designed molecules have excellent densities (1.81 g/cm3 to 1.97 g/cm3) and high heats of formation (621.66 kJ/mol to 1374.63 kJ/mol). Furthermore, detonation performances of compounds A3 (P = 41.16 GPa and D = 9.45 km/s) and A4 (P = 43.90 GPa and D = 9.69 km/s) are superior to 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and lower impact sensitivity than HMX. It exhibited that they could be taken as promising candidates of high-energy density materials. This work provides a worthy way to explore the energetic compounds with excellent performance based on pentazole.

High-pressure new phase of AgN3

2021 ◽  
pp. 2150386
Author(s):  
Shifeng Niu ◽  
Ran Liu ◽  
Xuhan Shi ◽  
Zhen Yao ◽  
Bingbing Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Ambient Conditions ◽  
Structure Search ◽  
Enthalpy Difference ◽  
High Energy Density Material

The structural evolutionary behaviors of AgN3 have been studied by using the particle swarm optimization structure search method combined with the density functional theory. One stable high-pressure metal polymeric phase with the [Formula: see text] space group is suggested. The enthalpy difference analysis indicates that the Ibam-AgN3 phase will transfer to the I4/mcm-AgN3 phase at 4.7 GPa and then to the [Formula: see text]-AgN3 phase at 24 GPa. The [Formula: see text]-AgN3 structure is composed of armchair–antiarmchair N-chain, in which all the N atoms are sp2 hybridization. The inherent stability of the armchair–antiarmchair chain and the anion–cation interaction between the N-chain and Ag atom induce a high stability of the [Formula: see text]-AgN3 phase, which can be captured at ambient conditions and hold its stable structure up to 1400 K. The exhibited high energy density (1.88 KJ/g) and prominent detonation properties ([Formula: see text] Km/s; [Formula: see text] GPa) of the [Formula: see text]-AgN3 phase make it a potentially high energy density material.

Searching for a new family of high energy explosives by introducing N atoms, N-oxides, and NO2 into a cage adamantane

2016 ◽  
Vol 94 (8) ◽  
pp. 667-673 ◽  
Author(s):  
Dong Xiang ◽  
Hao Chen ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Design Strategy ◽  
High Energy ◽  
Impact Sensitivity ◽  
Lower Sensitivity ◽  
Detonation Properties ◽  
Potential Candidate ◽  
Functional Theory ◽  
New Family

A design strategy that including N atoms, N-oxides, and nitro groups into a cage azaadamantane at the same time was used to design 10 polyazaoxyadamantanes (PAOAs) and eight polynitroazaoxyadamantanes (PNTAOAs). First, four stable azaadamantanes were built by replacing the tertiary C atoms of an adamantane with N atoms. Then, 10 PAOAs were designed by introducing one to four N-oxides into the four azaadamantanes. After that, eight PNTAOAs were formed when the H atoms of four N-oxide-substituted azaadamantanes were replaced with different numbers of nitro groups. Finally, their heats of formation, densities, detonation properties, and impact sensitivity were estimated by using density functional theory. Among the eight PNTAOAs, seven compounds had better detonation performances than CL-20, the outstanding, novel, high-energy, and relatively insensitive cage explosive. Two compounds had higher detonation performance and lower sensitivity than CL-20 and HMX, suggesting that their overall performances are outstanding and they may be considered as the potential candidate of high-energy explosives.

scholarly journals 1,2,5-Oxadiazole-1,2,3,4-Tetrazole Based High Energy Materials: Molecule Design and Screen

2020 ◽  
Author(s):  
Xinghui Jin ◽  
Menghui Xiao ◽  
Jianhua Zhou ◽  
Bingcheng Hu
Keyword(s):  
High Energy ◽  
High Energy Density ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Bond Dissociation Energies ◽  
Energy Materials ◽  
Thermal Stabilities ◽  
High Energy Materials ◽  
Bond Dissociation ◽  
Dissociation Energies

A series of 1,2,5-oxadiazole-1,2,3,4-tetrazole based high energy materials were theoretically designed and investigated. Their heats of formation, detonation properties and thermal stabilities were calculated by isodesmic reactions, Kamlet-Jacobs equations and bond dissociation energies, respectively. The results show that all the designed compounds possess high positive heats of formation and the –N=N–/–N3 substituents were found to be more helpful in improving the heats of formation than other substituents. The change tendency of densities, detonation pressures and detonation velocities were approximately the same to each other which suggests that values of densities were the key parameter to detonation properties rather than other parameters. In view of bond dissociation energies, the –CN/–NH2 substituents will be helpful to improve the thermal stabilities of the designed compounds while the other substituents/bridges will decrease their thermal stabilities to some extent. Take detonation properties and thermal stabilities into consideration, six compounds (C7, D3, D7, F7, G7 and H7) were selected as potential high energy density compounds since they had higher detonation properties and thermal stabilities than those of RDX. Finally, electronic structures (such as distribution of frontier molecular orbitals and electrostatic potentials) of the selected compounds were simulated to give a better understanding of these compounds.

Computational Study of the Decomposition of Cyclotetramethylenetetranitramine under Impact, Friction, and Electric Fields

2015 ◽  
Vol 1096 ◽  
pp. 407-412
Author(s):  
Hui Hu ◽  
Miao Miao Li ◽  
Bao Shan Wang
Keyword(s):  
Electric Fields ◽  
Energetic Materials ◽  
Density Functional ◽  
Computational Study ◽  
Minimum Energy ◽  
High Energy ◽  
High Energy Density ◽  
Basis Sets ◽  
Gas Phases ◽  
The Impact

Organic CHNO-containing high energy density materials have been widely used for storing large amounts of the chemical energies which can be rapidly transformed into heat upon various external perturbations during detonation. The sensitivity of the energetic materials is subjected to considerable concern for safety and maintenance. Periodic density functional theory with the all-electron basis sets were employed in this work to unravel the impact, friction, and electric-fields induced decomposition of HMX. The minimum energy paths for the N−NO2homolysis reactions of HMX in the bulk and gas phases were obtained. The surface-enhanced effect on the decomposition of HMX were calculated for both (010) and (100) surfaces. A general theoretical scheme has been proposed to assess the intrinsic mechanic and electrostatic sensitivities of the pure energetic materials.

Comparative theoretical studies of dinitromethyl- or trinitromethyl-modified derivatives of CL-20

2013 ◽  
Vol 91 (12) ◽  
pp. 1243-1251 ◽  
Author(s):  
Yong Pan ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Parent Compound ◽  
Initial Step ◽  
Impact Sensitivity ◽  
Detonation Properties ◽  
Energetic Properties ◽  
The Stability ◽  
The Impact ◽  
Trinitromethyl Group

The heats of formation (HOFs), energetic properties, strain energies, thermal stability, and impact sensitivity for a series of trinitromethyl- or dinitromethyl-modified CL-20 derivatives were studied by using density functional theory. It is found that the trinitromethyl group is an effective structural unit for improving the gas-phase HOFs and energetic properties of the derivatives. However, incorporating the dinitromethyl group into the parent compound is not favorable for increasing its HOFs and detonation properties. The effects of the dinitromethyl or trinitromethyl groups on the stability of the parent compound are discussed. The studies on strain energies show that the introduction of the trinitromethyl group intensifies the strain of the cage skeleton for the title compounds, whereas for the dinitromethyl groups, the case is quite the contrary. An analysis of the bond dissociation energies for several relatively weak bonds suggests that the substitution of the dinitromethyl or trinitromethyl group decreases the thermal stability of the derivatives. The C−NO2 bond in the dinitromethyl or trinitromethyl group is the weakest one and the homolysis of the C−NO2 bond may be the initial step in thermal decomposition. In addition, according to the calculated free space per molecule, the introduction of the dinitromethyl or trinitromethyl group increases the impact sensitivities of the derivatives. Considering the detonation performance, thermal stability, and impact sensitivity, six compounds can be regarded as the target high-energetic compounds.

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