H50 Values Research Articles

Synthesis and Characterization of Submicron Spherical Core-Shell High-Energy Composites via Electrospray Method

In this study, submicron spherical core-shell high-energy composites of RDX/F2311@CuO/Al were synthesized using the electrospray method. The results demonstrate that the combustion time of composite high-energy microspheres, prepared via electrospraying, was significantly reduced to 460.0 ms from an original 2296.0 ms observed in samples prepared by physical mixing. Additionally, the flame burning was more concentrated, and the combustion process exhibited greater stability. Additionally, the flame combustion exhibited greater concentration and the overall combustion process was more stable. Furthermore, by manipulating the proportion of non-energy-containing components, it is possible to obtain composites with adjustable combustion rates. By manipulating the ratio of aluminium thermal agent, it is possible to procure a composite material with a more vigorous combustion process, thereby enabling the functional modulation of said composite material. Compared to the raw material RDX, the H50 value of the composite microspheres has increased from 14.49cm to 25.16cm, indicating a significant enhancement in impact resistance along with a remarkable desensitization effect. Additionally, the explosion percentage of the composite microspheres has been reduced from 84% to 68%. These significant desensitization effects highlight the morphological advantages of the core-shell structure and the synergistic reaction energy benefits of the components involved.

Copper stearate-coated DAP-4 core–shell composites for enhanced safety and thermal decomposition performance

In this study, DAP-4@copper stearate (CS) core–shell composites were fabricated by an in situ synthesis and liquid deposition using CS as the catalyst. In addition, a comprehensive characterization was conducted on the morphology, structure, thermal decomposition, and safety performance of the acquired samples. The results revealed that DAP-4@CS composites with a complete, compact core–shell structure. During thermal analysis experiments, DAP-4@CS (5, 10, 15, and 20 wt%) resulted in a reduction in the thermal decomposition peak temperatures (Tp) by 35.22, 55.02, 68.22 and 73.76 °C respectively when compared with DAP-4, and their corresponding activation energy values decreased by 61.22, 87.3, 63.62, and 69.54 kJ/mol. Notably, the DAP-4@CS composites with 5 wt% and 10 wt% CS exhibited increased heat release by 1291.03 and 1546.8 J/g, respectively. The H50 value for DAP-4 increased from an initial value of 44.67 cm to an improved value of 64.57 cm, while its friction sensitivity increased from 30 N to 40 N during safety experiments. Moreover, we propose the principle of thermal decomposition catalysis and desensitization of CS for DAP-4. The above research results provide a new solution to the contradictions and obstacles in the application of DAP-4 as an oxidizer in fuel.

Density functional theory (DFT) study on the structures and energy properties of high energy density materials based on polynitroazofurazan derivatives

In this study, inspired by the structures of the heat resistant explosives 5,5’-bis(2,4,6-trinitrophenyl)-2,2′-bi(1,3,4-oxadiazole) and 2,6-bis(picrylamino)-3,5-dinitro-pyridine, five high energy and low sensitivity energetic materials have been designed by combining the energetic fragments with the high energy azofurazan skeleton, and structure - property relationships have been investigated by means of density function theory. All compounds have excellent explosive properties (Dv: 7946–8341 m/s; P: 27.6–30.9 GPa) and high positive heats of formation (816.85–940.28 kJ/mol). Among them, compounds 3 and 4 have the best explosive properties (3: Dv: 8318 m/s P:30.7 GPa; 4: Dv: 8341 m/s P: 30.9 GPa), which are comparable to 1,3,5-trinitrohexahydro-1,3,5-triazine. The h50 values indicate that all compounds have good impact sensitivity, comparable to 1,3,5,7-tetranitro-1,3,5,7-tetrazocane and 1,3,5-trinitrohexahydro-1,3,5-triazine and superior to hexanitrohexaazaisowurtzitane. In addition, bond dissociation energies, frontier molecular orbitals, and weak interaction, etc. are calculated to further investigate the relationship between structures and properties. The calculated results show that these compounds are expected to be the next generation of high energy density materials with an excellent balance of energetic properties and stability.

Mussel-inspired poly-norepinephrine coatings as “slippy-sticky interlayer” for fabricating high-energy insensitive energetic composites

Inspired by the super-adhesive properties in marine mussel, a desensitized energetic powder constituted of a slippy-sticky polynorepinephrine interlayer and CL-20 microcore is reported. The slow polymerization process enables the extremely smooth and multifunctional thin-coating formed onto the CL-20 surface. Based on the designed composites, the calculated electronic energy values of all 15 optimized structures reveals a spontaneous thermodynamic process and a stronger bonding strength with the increase of polymerization degree. The H50values of NE/CL-20 structure are calculated and show a significant increase for new composite, produced by the bonding of norepinephrine with CL-20, versus pure CL-20. The subsequent experimental results demonstrate that the slippy CL-20@polynorepinephrine structure exhibits a high drop height (H50, 35.5 cm) and a low explosion probability (60 %) than that of pure CL-20, even exhibits a considerable increase and decreases by 13.3 cm and 12 % in turn versus CL-20@polydopamine under the identical experimental conditions. The sensitive simulation results indicate that the shorter NN bond length and lower area percent in electrostatic potential of samples are positively correlated with the decreasing of impact sensitivity. Note that the ultrasmooth bionic interlayer gives the super-adhesive properties of energetic powder, greatly improves the coating degree of 2D material, thereby shows a lower sensitivity and a high detonation heat for the constructed double-coating composites (CL-20@PNE@GO). To sum up, this study will provide an innovative route to construct a high-safety powder based on a bionic sticky interlayer strategy.

Grammar of Impact Sensitivity: An Incremental Theory.

In this paper, we report the first attempt to quantify impact sensitivity using the second-order incremental approach based on the structural features of explosives. It has been found that impact height (h50) can be expressed via a multiplicative incremental exponential form, in which the exponents are characteristic coefficients of structural increments multiplied by their numbers in the molecule. The method was developed on a large array of experimental data (450 molecules and salts) of different energetic materials, namely, nitro compounds, peroxides, nitrogen-rich salts, heterocycles, etc., while testing of the model was performed for 170 compounds. The results demonstrate a noticeable correlation with the experimental h50 values. Thus, the corresponding R2 and RMSE for the training and test sets are 0.56 (12.5 J) and 0.63 (18.8 J), respectively. In this work, we use 53 individual structural increments, but their number can be extended, and the corresponding coefficients can be refined; this allows for increasing the prediction accuracy on-the-fly. The calculation algorithm is discussed, and the corresponding examples are presented. The performed machine-based regression analysis using genetic function approximation, multiple linear regression, and artificial neural network has proven the reasonability and informativity of the proposed incremental theory. Thus, the developed approach significantly extends our understanding of the impact sensitivity phenomenon and translates it into the category of one that can be calculated by a pocket calculator.

Theoretical study of novel oxazine energetic compounds: Enthalpy of formation, detonation performance, and sensitivity

16 energetic compounds containing oxadiazine ring (1–8, 1 N-8 N) were designed and the structure was optimized by DFT-B3LYP-D3 (BJ) method. The value of the density, enthalpy of formation, burst pressure, and impact sensitivity (IS) (h50 values) were calculated, and a feasible synthesis path was designed by additional condensation and dehydration etherification. The results showed that the oxadiazine ring in the designed compound has a nonplanar structure, which is a six-membered ring in a boat conformation. The enthalpy of formation (1673.20, 1504.68, 1629.22 kJ/mol) of compounds 3 N, 5 N, and 7 N, as well as the detonation performance (D: 8.75, 8.20, 8.46 km/s; p: 35.11, 30.01, 32.24 GPa) and impact sensitivity (h50: 46.80, 46.25, 40.07 cm) were better than that of the others, having the potential as energetic compounds. This research provides a certain theoretical basis for the efficient synthesis and application of such compounds.

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives.

We decomposed density functional theory charge densities of 53 nitroaromatic molecules into atom-centered electric multipoles using the distributed multipole analysis that provides a detailed picture of the molecular electronic structure. Three electric multipoles, (the charge of the nitro groups), (the total dipole, i.e., polarization, of the nitro groups), (the total electron delocalization of the C ring atoms), and the number of explosophore groups (#NO2) were selected as features for a comprehensive machine learning (ML) investigation. The target property was the impact sensitivity h50 (cm) values quantified by drop-weight measurements, with a large h50 (e.g., 150 cm) indicating that an explosive is insensitive and vice versa. After a preliminary screening of 42 ML algorithms, four were selected based on the lowest root mean square errors: Extra Trees, Random Forests, Gradient Boosting, and AdaBoost. Compared to experimental data, the predicted h50 values of molecules having very different sensitivities for the four algorithms have differences in the range 19-28%. The most important properties for predicting h50 are the electron delocalization in the ring atoms and the polarization of the nitro groups with averaged weights of 39% and 35%, followed by the charge (16%) and number (10%) of nitro groups. A significant result is how the contribution of these properties to h50 depends on their actual sensitivities: for the most sensitive explosives (h50 up to ∼50 cm), the four properties contribute to reducing h50, and for intermediate ones (∼50 cm ≲ h50 ≲ 100 cm) #NO2 and contribute to increasing it and the other two properties to reducing it. For highly insensitive explosives (h50 ≳ 200 cm), all four properties essentially contribute to increasing it. These results furnish a consistent molecular basis of the sensitivities of known explosives that also can be used for developing safer new ones.

Investigation on thermal characteristics and desensitization mechanism of improved step ladder-structured nitrocellulose

Nitrocellulose, or cellulose nitrate, has received considerable interest due to its various applications, such as propellants, coating agents and gas generators. However, its high mechanical sensitivity caused many accidents during its storage and usage in ammunition. In this work, two kinds of insensitive step ladder-structured nitrocellulose (LNC) with different nitrogen contents were synthesized. The products were characterized by FT-IR, Raman, XRD, SEM, elemental analysis, TGA, DSC, accelerating rate calorimeter analysis (ARC), and drop weight test to study their molecular structure, thermal characteristics and desensitization performance. Compared with raw nitrocellulose, LNC has a sharper exothermic peak in the DSC and ARC curves. The H50 values of the two kinds of LNC increased from 25.76 to 30.01 cm for low nitrogen content and from 18.02 to 21.84 cm for high nitrogen content, respectively. The results show that the ladder-structure of LNC which provides regular molecular arrangement and a soft buffer made with polyethylene glycol could affect the energy releasing process of LNC and reduce the sensitivity of LNC. Insensitive LNC provides an alternative to be used as a binder in insensitive propellants formulation.

Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields

In order to add safely external electric fields into the systems of the explosives with strong cage strain, the effects of the external electric fields on the strengths of trigger linkages, cage strain energies (CSEs), surface electrostatic potentials (ESPs), as well as impact and shock initiation sensitivities of CL-20 were investigated using the B3LYP and M06-2X methods with 6-311++G(2d,p) basis set. The results show that the changes of the strengths of the N-NO2 bonds are more notable than those of the bonds forming cage, and the changes involving the N-NO2 bonds attached to the five-membered ring are more significant than those attached to the six-membered ring. In most cases, the CSEs in the electric fields are stronger than those in no field. From the BDEs, the N-NO2 cleavage is the decomposition reaction pathway in detonation initiation. However, from the surface ESPs, the N-NO2 cleavage, C-N and C-C bond breaking may initiate the reactions. The global ESPs are more reasonable and reliable to estimate the impact sensitivities of the cage-shaped explosives. The changes of the bond lengths, Mulliken bond orders, nitro group charges and BDEs correlate well with the external electric field strengths. Interestingly, an abnormal result is found that the h50 values in the electric fields are larger than those in no field.

Anomalous sensitivity related to crystal characteristics of 2,6-diamino-3,5-dinitropyrazing-1-oxide (LLM-105)

Sensitivity is one of the greatest concerns in explosive materials, and its underlying mechanism remains ambiguous. In this study, 2,6-diamino-3,5- dinitropyrazine -1-oxide (LLM-105) crystals with different morphologies, such as crosswise, needle, plate, block, diamond, and spherical shapes, were prepared using a solution crystallization method, and their crystal characteristics and sensitivity were investigated. It was found that the H50 values (impact sensitivity) of LLM-105 vary within an extremely wide range of 33.8–112.2 cm and are mainly influenced by the particle morphology, crystal integrity, particle surface defects, and roughness, but are mostly independent of intracrystalline defects and particle sizes. The friction sensitivities of all samples are zero and are unaffected by the crystal characteristics. The G50 values (shock sensitivity) are within the range of 0–6.9 mm, increasing with decreasing particle sizes and the apparent crystal density. Notably, LLM-105 crystals with a spherical shape, good integrity, smooth surface, and fewer defects are insensitive to impact and shock impulse. The relationships between the crystal characteristics and the sensitivity of LLM-105 are extremely complex and show some abnormal phenomena, which can be attributed to the crystal packing style and aggregated microstructures of LLM-105.

Theoretical design of new bridge-ring insensitive high energy compounds by selected normal Diels-Alder reactions between NH2-substituted oxazoles and NO2/NF2/NHNO2-substituted ethylenes/acetylenes

In this work, NH2-substituted oxazoles and NO2/NF2/NHNO2-substituted ethylenes/acetylenes were designed and used as dienes and dienophiles, respectively, in order to develop new bridge-ring insensitive high energy compounds through the Diels-Alder reaction between them. The reaction type, reaction feasibility and performance of reaction products were investigated in detail theoretically. The results showed that dienes most possibly react with dienophiles through the HOMO-diene controlled normal Diels-Alder reaction at relatively low energy barrier. Tetranitroethylene could react with the designed dienes much more easily than other dienophiles, and was employed to further design 29 new bridge-ring energetic compounds. Due to high heat of formation, density and oxygen balance, all designed bridge-ring energetic compounds have outstanding detonation performance, 16 of them have higher energy than HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocine) and 2 others even possess comparative energy with the representative of high energy compounds CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane). The predicted average h50 value of these bridge-ring energetic compounds is 83 cm, showing their low impact sensitivity. The NH2 groups could obviously impel the proceeding of Diels-Alder reactions, but would slightly decrease the energy and sensitivity performance. In all, the new designed bridge-ring compounds have both high energy and low sensitivity, and may be produced through Diels-Alder reactions at relatively low energy barrier. This paper may be helpful for the theoretical design and experiment synthesis of new advanced insensitive high energy compounds.

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

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.

Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields

In order to introduce effectively the external electric fields into the explosive systems, the change trends of the strengths of trigger linkages, nitro group charges, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide (1,4-DNIO) were investigated in the external electric fields at the B3LYP/6-311++G(2d,p) and M06-2X/aug-cc-pVTZ levels. The formulas for calculating the impact sensitivity by the surface electrostatic potentials were discussed. The results show that the N-NO2 bond is always the most likely trigger linkage, followed by N → O. This is the very valuable information for the researchers engaged in the molecular design or synthesis of the energetic explosives: The influences of the weak N → O coordination bond attached to the aromatic ring on the explosive sensitivity can be ignored when the N-NO2 bond exists. In the external electric fields along the positive directions of the N → O and C-NO2 bond axes as well as the negative direction of the N-NO2 bond axis, the dissociation energies (BDEs) of the N-NO2 bond and h50 values are increased, leading to the decreased impact sensitivities. The changes of the bond lengths, AIM electron density values, nitro group charges, BDEs of the trigger linkages, and impact sensitivities correlate well with the external electric field strengths, respectively. The effects of the fields on the electric spark sensitivities and shock initiation pressures are not obvious. The essence of the low BDEs of the N-NO2 bond was revealed by the resonance theory of the aromatic ring. Graphical abstract Changes of the impact sensitivities versus field strengths.

Design and properties prediction of modified CL‐20 energetic derivatives

We designed a series of energetic compounds based on the CL‐20 molecular skeleton, and the properties including molecular geometric structures, electronic structures, density, heat of formation, detonation performances, and impact sensitivity were evaluated using density functional theory (DFT). The results indicate that five molecules have higher density values than that of Octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (HMX; 1.91 g/cm3) and A4 has a larger density value (2.07 g/cm3) than that of CL‐20 (2.04 g/cm3). In addition, most of the molecules have better detonation performances and stability than those of CL‐20, with A4 showing much greater detonation velocity (9.93 km/s) and pressure (47.32 GPa) than those of CL‐20 with a h50 value of 14.02 cm. Taking both excellent detonation performance and low sensitivity into consideration, all seven compounds except for A3 and A5 are considered as potential energetic compounds. These theoretically calculated results would be conducive to the design and synthesis of novel nitramine energetic compounds.

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.

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.

DFT studies on nitrogen-rich pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine-based high-energy density compounds.

By using the density functional theory method, we investigated the heats of formation (HOFs), electronic structure, detonation properties, thermal stability and sensitivity for a set of pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine derivatives with different substituents and different numbers of N-oxides. Our findings reveal that the HOFs of the derivatives decrease dramatically with the increasing number of N-oxides. The effects of the substituents on the HOMO-LUMO gaps are coupled with those of the N-oxides. The calculated detonation properties point out that -NF2, -ONO2 and an increasing number of N-oxides are very helpful for improving the detonation performance of the designed derivatives. The bond dissociation energies of the weakest bonds indicate that a majority of our designed compounds have better thermal stability. The -NH2 group is very useful to decrease the free space value. Most of the derivatives have higher h50 values compared with parent molecules. Considering the sensitivity, thermal stability and detonation performance, four compounds could be considered as potential candidates of high-energy density compounds.

A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives

The bond dissociation energy (BDE) of the weakest bonds in 33 explosives were calculated and analyzed using the B3LYP method with the 6-311++G** basis set. A comparison between BDE and the impact sensitivity H50 showed that cleavage of the weakest bond plays an important role in the initiation of detonation. Using the generalized gradient approximation (GGA) with the Perdew?Burke?Ernzerhof (PBE) method and dispersion-corrected density functional theory (DFT-D), the simulation of compressed TNT (2-methyl-1,3,5- -trinitrobenzene) and royal demolition explosive (RDX, hexahydro- -1,3,5-trinitro-1,3,5-triazine) crystals showed that an imbalance of the electrostatic surface potential (ESP) leads to molecular deformation and instability of the explosive under impact pressures. The average charge separation (?) of the molecules was calculated and used to demonstrate the ESP balances. Based on the BDE, ? and the experimental H50 values, simple quantitative structure? sensitivity correlations were established for the nitro heterocycles, nitramines, picryl heterocycles and nitro aromatics, respectively. The fitting relationship is simple yet statistically significant with only two variables. The correlation coefficients, R2, are larger than 0.8 with F>F**(0.05) (95 % confidence intervals).

On the molecular origin of the sensitivity to impact of cyclic nitramines

AbstractNitramine explosives can combine relative insensitivity to initiation and great energy content. In this work, based on a previous approach developed for nitroaromatic explosives, we propose four mathematical models to correlate impact sensitivity, given by the h50 value, to molecular charge properties. Fourteen cyclic nitramines were studied using Density Functional Theory (DFT). Six molecules of the set have measured h50 values, which were used to evaluate the sensitivity models. Converged DFT charge densities of the molecules were partitioned and analyzed according to the distributed multipole analysis (DMA) atom‐centered method. The sensitivity models were based on the DMA electric multipole values. The electron withdrawing role of the nitro group and the strong polarization of the charges of the nitrogen atom in the amine group were clearly identified. The influence of the electronic properties on the sensitivity of the explosives was characterized by including in the sensitivity models the charge values of the nitro or the nitramine groups and electron delocalization, the latter quantified by the DMA quadrupole values of the ring atoms. Inclusion of electron delocalization effects can improve the prediction of h50 values for two out of the five strained‐ring nitramines in the set. The charge values of the nitramine groups are the most important molecular property affecting the impact sensitivity. The h50 values of eight nitramine explosives of the set not available experimentally were computed.

Synthesis, Characterization, and Sensitivity of a CL-20/PNCB Spherical Composite for Security.

Highly energetic materials have received significant attention, particularly 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). However, the application of this material was limited due to its high sensitivity. It is well known that the shape, size, and structure of energetic materials (EMs) significantly influence their sensitivity. At present, there are several ways to reduce the sensitivity of CL-20, such as spheroidization, ultrafine processing, and composite technology. However, only one or two of the abovementioned methods have been reported in the literature, and the obtained sensitivity effect was unsatisfactory. Thus, we tried to further reduce the sensitivity of CL-20 by combining the above three methods. The as-prepared composite was precipitated from the interface between two solutions of water and ethyl acetate, and the composite was insensitive compared with other reported CL-20-based EMs. The H50 value for the composite ranged up to 63 cm. This approach opens new prospects for greatly reducing the sensitivity of high Ems.

Molecular design and property prediction of high density polynitro[3.3.3]-propellane-derivatized frameworks as potential high explosives.

Research in energetic materials is now heavily focused on the design and synthesis of novel insensitive high explosives (IHEs) for specialized applications. As an effective and time-saving tool for screening potential explosive structures, computer simulation has been widely used for the prediction of detonation properties of energetic molecules with relatively high precision. In this work, a series of new polynitrotetraoxopentaaza[3.3.3]-propellane molecules with tricyclic structures were designed. Their properties as potential high explosives including density, heats of formation, detonation properties, impact sensitivity, etc., have been extensively evaluated using volume-based thermodynamic calculations and density functional theory (DFT).These new energetic molecules exhibit high densities of >1.82 g cm(-3), in which 1 gives the highest density of 2.04 g cm(-3). Moreover, most new materials show good detonation properties and acceptable impact sensitivities, in which 5 displays much higher detonation velocity (9482 m s(-1)) and pressure (43.9 GPa) than HMX and has a h50 value of 11 cm. These results are expected to facilitate the experimental synthesis of new-generation nitramine-based high explosives.