Thermolysis and sensitivities of solid propellants using characterized nano oxidizers involving energy performance evaluation

Song, Xiaolan; Gao, Xiaohui; Kou, Yong; Yu, Zhihong; Wang, Yi; An, Chongwei; Li, Fengsheng

doi:10.1016/j.fpc.2022.10.001

Cited by 6 publications

(4 citation statements)

References 11 publications

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“…Solid propellants are used in a wide range of rocket applications, including defense missiles and booster rockets for space applications. Ammonium perchlorate (AP), as one of the most important oxidizers, has been widely applied to many advanced solid propellant formulations, such as AP/HTPB, AP/HTPB/Al/HMX, and AP/GAP/Al/Cl-20 . Thermal decomposition is a fundamental process for any energetic material (EM) exposed to external stimuli.…”

Section: Introductionmentioning

confidence: 99%

Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations

Chu

Wen

Fu³

et al. 2023

J. Phys. Chem. C

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The decomposition network of ammonium perchlorate (AP) is essential for combustion performance and safety of solid propellants, while the detailed reaction pathway during thermolysis is far from clear due to the ultrafast and complex reactions involved. Herein, we present direct atomic simulations of AP thermal decomposition and propose a detailed decomposition network to fill the missing piece in the kinetic models by using a neural network model derived from ab initio calculations. The proton transfer is the dominant channel (NH 4 + ClO 4 → NH 3 + HClO 4 ), which is also observed in previous mass spectra experiments. In addition, gas products from decomposition play a critical role in promoting the decomposition of solid AP. For example, the H abstraction reaction by OH is found to be a critical pathway for AP decomposition. These simulations provide atomic insights into the complex reaction dynamics of AP and can be extended to investigate the reaction mechanism of novel energetic materials.

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Section: Introductionmentioning

confidence: 99%

Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations

Chu

Wen

Fu³

et al. 2023

J. Phys. Chem. C

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“…In this respect some factors, such as the purity of the materials, can be influential, which means that the impurity may change the result. Morphological properties and size of oxidizer particles are other elements that have significant consequences on the decomposition efficiency [5] …”

Section: Introductionmentioning

confidence: 99%

“…Morphological properties and size of oxidizer particles are other elements that have significant consequences on the decomposition efficiency. [5] One of the methods used to improve the decomposition of the oxidizers and AP as well is their modification using catalysts. [6] The most widely used and well-known catalysts in this field are those based on heavy metals [7] like CuO, [8] Cr 2 O 3 , [8] Fe 2 O 3 , [9] Co 3 O 4 , [10] ZnO, [11] NiO, [12] La 2 O 3 [13] NiCuZnFe 2 O 4 [14] Barium-Copper-Cobalt oxide (BCC) [15] etc.…”

Section: Introductionmentioning

confidence: 99%

The Effect of Different Morphologies of Polyaniline on Its Catalytic Activity for the Thermal Decomposition of Ammonium Perchlorate

Ebrahimi,

Hosseini,

Mehrafarin

et al. 2023

ChemistrySelect

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In this study, a novel strong green catalyst as a promising replacement for conventional transition metal oxides (TMOs) based burning rate modifiers was introduced. For this aim, the morphology of the nano‐porous polyaniline (NP‐PANi) was manipulated by changing its synthesis method, and the effect of that on the activity of the catalyst on the thermal decomposition of ammonium perchlorate (AP) was investigated. To achieve this goal, NP‐PANi was synthesized by three different methods comprising: chemical, sonochemical, and electrochemical routes. The synthesized polymers were deeply characterized using FTIR, N2 adsorption‐desorption, FESEM, and EDAX analysis. From BET results, electro‐PANi has the highest surface area, highest pore volume, and the smallest pore size among others and, as expected revealed the best catalytic activity. It merged two peaks of AP decomposition into a drastically solo sharp peak revealed at low temperature (approximately 90 °C lower than) and increased the enthalpy of the reaction significantly by about 140 %. The obtained results can open a new window in the world of practical green burning rate modifiers for the energetic material industry.

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“…Currently, several modi cation technologies are available for energetic materials, such as nanocrystallization [2][3][4], coating or compounding [5][6][7][8], and crystal modi cation [9][10]. Among these, explosive cocrystal technology is a crucial method for crystal modi cation of energetic materials [11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method

Yu,

Song,

Wang

et al. 2023

J Mol Model

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In this study, we developed structural models of hexanitrohexaazaisowurtzitane (CL-20)/3-amino-5-nitro-1,2,4triazole (ANTA) with different molar ratios ranging from 4:1 to 1:4. We employed a combination of density functional theory and molecular dynamics simulations to investigate the surface electrostatic potential, binding energy, initiation bond length, radial distribution function, cohesive energy density, and mechanical properties of CL-20 and ANTA molecules, as well as the aforementioned models. Additionally, we utilized EXPLO-5 software to predict the detonation properties and products of pure CL-20, ANTA, and CL-20/ANTA systems. The results revealed that there was an interaction between CL-20 and ANTA molecules, which had the potential to form a cocrystal. The most likely molar ratio for cocrystal formation was 1:1, and the main driving forces for cocrystal formation were electrostatic force, dispersion force, and van der Waals force. The cocrystal exhibited moderate sensitivity and excellent mechanical properties. Furthermore, the cocrystal detonation performance at a molar ratio of 1:1 was between that of CL-20 and ANTA, representing a new type of insensitive high-energy material. MethodsThe properties of CL-20/ANTA cocrystal were predicted by molecular dynamics (MD) method under Materials Studio software. For the whole MD simulations, set the temperature at 298 K, and the pressure was 0.0001 GPa. Carried out MD simulation under the NPT ensemble with a total simulation time of 1 ns. The rst 0.5 ns was used for thermodynamic equilibrium, and the last 0.5 ns was used for statistical calculation and analysis. Sampling was recorded every 10 fs during the calculation.

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Thermolysis and sensitivities of solid propellants using characterized nano oxidizers involving energy performance evaluation

Cited by 6 publications

References 11 publications

Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations

Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations

The Effect of Different Morphologies of Polyaniline on Its Catalytic Activity for the Thermal Decomposition of Ammonium Perchlorate

Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method

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