Energetic host–guest inclusion compounds: an effective design paradigm for high-energy materials

Guo, Zhaoqi; Wang, Yu; Zhang, Yazhou; Ma, Hua

doi:10.1039/d2ce00171c

Cited by 8 publications

(5 citation statements)

References 36 publications

(43 reference statements)

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“…As an alternative method, a promising self-assembly strategy was employed to prepare host–guest energetic materials (e.g., compound VII and VIII ) , via supramolecular assembly of nitrogen-rich heterocyclic compounds and guest oxidants, which integrates the nitrogen-rich framework and oxidant components into an energetic system and thereby regulates the properties. (Figure c). − Even though compounds VII and VIII possess excellent detonation velocities, their stability still needs to be improved. To our knowledge, most of the energetic hosts are only reported in monocyclic and fused bicyclic skeletons. ,, We consider whether the design of fused polycyclic frameworks with more hydrogen bonding sites and larger conjugated systems will form more suitable supramolecular voids to efficiently encapsulate oxidant molecules.…”

Section: Introductionmentioning

confidence: 99%

Construction and Modification of Nitrogen-Rich Polycyclic Frameworks: A Promising Fused Tricyclic Host–Guest Energetic Material with Heat Resistance, High Energy, and Low Sensitivity

Li,

Wang,

et al. 2024

ACS Appl. Mater. Interfaces

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The construction and modification of novel energetic frameworks to achieve an ideal balance between high energy density and good stability are a continuous pursuit for researchers. In this work, a fused [5,6,5]-tricyclic framework was utilized as the energetic host to encapsulate the oxidant molecules for the first time. A series of new pyridazine-based [5,6] and [5,6,5] fused polycyclic nitrogen-rich skeletons and their derivatives were designed and synthesized. Two strategies, amino oxidation and host−guest inclusion, were used to modify the skeleton in only one step. All compounds exhibit good comprehensive properties (T d (onset) > 200 °C, ρ > 1.85 g cm −3 , D v > 8400 m s −1 , IS > 20 J, FS > 360 N). Benefiting from the pyridazine-based fused tricyclic structure with more hydrogen bonding units and larger conjugated systems, the first example of [5,6,5]-tricyclic host−guest energetic material triamino-9H-pyrazolo [3,4-d][1,2,4]triazolo[4,3-b]pyridazine-diperchloric acid (10), shows high decomposition temperature (T d (onset) = 336 °C), high density and heats of formation (ρ = 1.94 g cm −3 , ΔH f = 733.4 kJ mol −1 ), high detonation performance (D v = 8820 m s −1 , P = 36.2 GPa), high specific impulse (I sp = 269 s), and low sensitivity (IS = 30 J, FS > 360 N). The comprehensive performance of 10 is superior to that of high-energy explosive RDX and heat-resistant explosives such as HNS and LLM-105. 10 has the potential to become a comprehensive advanced energetic material that simultaneously satisfies the requirements of high-energy and low-sensitivity explosives, heat-resistant explosives, and solid propellants. This work may give new insights into the construction and modification of a nitrogen-rich polycyclic framework and broaden the applications of fused polycyclic framework for the development of host−guest energetic materials.

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Section: Introductionmentioning

confidence: 99%

Construction and Modification of Nitrogen-Rich Polycyclic Frameworks: A Promising Fused Tricyclic Host–Guest Energetic Material with Heat Resistance, High Energy, and Low Sensitivity

Li,

Wang,

et al. 2024

ACS Appl. Mater. Interfaces

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“…Successful balance between high energy and safety of energetic materials is challenging due to the time-consuming and difficult for synthesis of a new energetic materials. Host-guest energetic materials as shown in Figure 1 by embedding hydrogen- [1][2][3] or nitrogen-containing [4,5] oxidizing small molecules into the crystal lattice voids may be achieved highest possible energy density and the maximum possible chemical stability [6].…”

Section: Introductionmentioning

confidence: 99%

“…The intermolecular interaction is the central scientific issue of energetic cocrystals. Guo [6] had reviewed some typical energetic inclusion compounds and their structures, intermolecular interactions, stabilities, and energy properties. It provides a method to predict appropriate size of guest incorporate into the cavities of the α-CL-20 crystal.…”

Section: Introductionmentioning

confidence: 99%

Effects of Different Guests on Pyrolysis Mechanism of Α-CL-20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures

Zhou¹,

Luo²,

Dong³

2023

Preprint

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The host-guest inclusion strategy has potential to surpass the limitations of energy density and suboptimal performances of single explosives. The guest molecules can not only enhance the detonation performance of host explosives but can also enhance their stability. Therefore, the deeply analysis the role of guest influence on the pyrolysis decomposition of the host-guest explosive is necessary. The whole decomposition reaction stage of CL-20/H2O, CL-20/CO2, CL-20/N2O, CL-20/NH2OH was calculated by ReaxFF-MD. The incorporation of CO2, N2O and NH2OH significantly increase the energy levels of CL-20. However, different guest has little influence on the initial decomposition paths of CL-20. The Ea1 and Ea2 values of CL-20/CO2, CL-20/N2O, CL-20/NH2OH systems are higher than the CL-20/H2O system. Clearly, incorporation of CO2, N2O, NH2OH can inhibit the initial decomposition and intermediate decomposition stage of CL-20/H2O. Guest molecules get heavily involved in the reaction and influence on the reaction rate. k1 of CL-20/N2O and CL-20/NH2OH systems are significantly larger than that of CL-20/H2O at high temperatures. k1 of CL-20/CO2 system is much complex, which can be affected deeply by temperatures. k2 of CL-20/CO2, CL-20/N2O system is significantly smaller than that of CL-20/H2O at high temperatures. k2 of CL-20/NH2OH system is little difference at high temperatures. For the CL-20/CO2 system, the k3 value of CO2 is slight higher than that for CL-20/H2O, CL-20/N2O, CL-20/NH2OH systems, while the k3 values of N2 and H2O are slight smaller than that for CL-20/H2O, CL-20/N2O, CL-20/NH2OH systems. For the CL-20/N2O system, the k3 value of CO2 is slight smaller than that for CL-20/H2O, CL-20/CO2, CL-20/NH2OH systems. For the CL-20/NH2OH system, the k3 value of H2O is slight larger than that for CL-20/H2O, CL-20/CO2, CL-20/N2O systems. These mechanisms revealed that CO2, N2O and NH2OH molecules inhibit the early stages of the initial decomposition of CL-20, and play an important role for the decomposition subsequently.

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“…[1] Reasonable design solutions are necessary to solve the conflict between high energy and low sensitivity, and to develop HEDMs with both better energetic performance and higher stability. [2] With the introduction of material genome technology into the field of HEDMs, the energetic materials genome (EMG) project was implemented. [3,4] Through the identification of the characteristics ("genes") of HEDMs, molecular structures can be quickly designed, screened, and identified according to their properties.…”

Section: Introductionmentioning

confidence: 99%

Research on Integrated Parallel Reactions for the High Throughput Preparation Energetic Materials

Wang

Zhou

et al. 2023

J. Phys.: Conf. Ser.

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The high-throughput automatic sample addition platform technology was applied to the large-scale sample addition, pretreatment, and high-throughput synthesis of simple compounds in many fields. With the introduction of material genome technology into the field of high energy energetic materials (HEDMs), the energetic materials genome (EMG) project is implemented. Completing different reaction types at the same time has become key to high-throughput synthesis of energetic materials. In this study, three common synthetic methods (nitration, oxidation and ion exchange reactions) were selected and successfully integrated on the high-throughput automatic sample addition platform. The parallel reactions could be used for preparing energetic materials. The method is viable for high-throughput synthesis of HEDMs. The method improves the efficiency, safety, labor costs compared to conventional methods, which is of great significance for accelerating the synthesis of HEDMs.

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Energetic host–guest inclusion compounds: an effective design paradigm for high-energy materials

Abstract: Energetic materials are an important class of special energy materials. The tradeoffs in energy performance and safety are the real challenge in developing new energetic compounds. Safe synthesis and extensive...

Cited by 8 publications

References 36 publications

Construction and Modification of Nitrogen-Rich Polycyclic Frameworks: A Promising Fused Tricyclic Host–Guest Energetic Material with Heat Resistance, High Energy, and Low Sensitivity

Construction and Modification of Nitrogen-Rich Polycyclic Frameworks: A Promising Fused Tricyclic Host–Guest Energetic Material with Heat Resistance, High Energy, and Low Sensitivity

Effects of Different Guests on Pyrolysis Mechanism of Α-CL-20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures

Research on Integrated Parallel Reactions for the High Throughput Preparation Energetic Materials

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