Effects of temperature and wax binder on thermal conductivity of RDX: A molecular dynamics study

Chen, Wei; Chen, Lang; Lu, Jianying; Geng, Deshen; Wu, Junying; Pin, Zhao

doi:10.1016/j.commatsci.2020.109698

Cited by 7 publications

(5 citation statements)

References 26 publications

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Section: Resultsmentioning

confidence: 99%

“…This suggests that the decomposition process is primarily initiated by N-NO 2 homolysis, forming an intermediate of RDR radical and NO 2 products, consistent with previous reports. 11,22,39,94,95,99 Besides NO 2 , the other three major intermediates include NO, HNO 2 , and N 2 O 2 . During the decomposition process, all three intermediates exhibit similar evolution as that of NO 2 , reaching a peak value in a later stage and then decreasing until the end of the simulation.…”

Section: Decomposition Evolutionmentioning

confidence: 99%

“…Overall, the decomposition of RDX, HMX, and CL-20 shares similar characteristics in the major species and their concentration, despite the difference in molecular structure. 10,11,13,22,26,29,[94][95][96][99][100][101][102] In summary, the thermal decomposition reactions of a-RDX, b-HMX, and e-CL-20 crystals all involve N-NO 2 homolysis of their respective molecules, giving rise to radical intermediates and NO 2 initiation. The main products primarily comprise small molecules such as H 2 O, N 2 , CO 2 , and CHNO, etc.…”

Section: Decomposition Evolutionmentioning

confidence: 99%

“…This approach has been extensively used in the ignition, combustion, and impact studies of HEMs. [19][20][21][22][23][24] For example, Guo et al 25 adopted ReaxFF MD simulations to study the mechanical properties of RDX and HMX crystals. The results indicated that HMX crystals show higher elastic constants and modulus compared to RDX crystals, while RDX crystals exhibit better extensibility.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential

Wen,

Chang,

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Section: Decomposition Evolutionmentioning

confidence: 99%

Section: Decomposition Evolutionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential

Wen,

Chang,

et al. 2024

Phys. Chem. Chem. Phys.

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“…As a result, many intermediates with new chain structures are also produced. The main intermediates are common small molecules such as NO 2 and NO 3 , N 2 O, CO and H 2 O, N 2 , H 2 and NO [27,28]. Of these, NO 2 is one of the most initial major products, i. e. The NÀ NO 2 bond is more easily broken in the initial reaction [29].…”

Section: Hmx/nepe Oxidative Pyrolysis Processmentioning

confidence: 99%

Molecular Dynamics Simulation of the Pyrolysis and Oxidation of NEPE Propellant

Wen

Wang³

et al. 2022

Propellants Explo Pyrotec

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NEPE propellant is a new type of propellant with high energy and good low-temperature mechanical properties. However, due to the lack of detailed research on its microscopic pyrolysis and oxidation mechanism, its combustion performance is challenging to regulate, limiting the further development. Therefore, a core-shell nanoparticle model (Al/Al 2 O 3 /HMX/NEPE) with 12257 atoms is constructed in this paper. Based on the above force field, we mainly analyze the behavior of high temperature pyrolysis. At the same time, key intermediate products and key original reactions are obtained. It is found that the pyrolysis and oxidation of NEPE propellant can be roughly divided into three stages: (1) Pyrolytic warming stage (0-200 ps),(2) Rapid reaction stage (200-400 ps), (3) Stable reaction stage (400-1200 ps). The pyrolysis and oxidation of HMX/ NEPE on the Al(Aluminium) core surface is essentially a gradual fracture of the macromolecular structure. Due to high temperature pyrolysis, a large amount of NO 2 , NO, NH and NH 2 are produced in the system. NO, NO 2 interacts with NH and NH 2 , resulting in the rapid accumulation of N 2 and H 2 O while generating a large amount of heat, which is the main reason for the heating of the system. The present study would contribute to the formulation design and combustion performance regulation of NEPE solid propellants, which is an essential reference value.

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Kinetic Modeling of Liquid Phase RDX Thermal Decomposition Process and its Application in the Slow Cook‐Off Test Prediction

Zhao

et al. 2021

Propellants Explo Pyrotec

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RDX is an important and commonly used energetic material. The understanding thermal decomposition process of RDX is of great significance for the safety of its production, storage, and use. However, due to the coupling of phase transition and thermal decomposition process, a multi-step kinetic model including melting and decomposition process has not been established so far, which is not helpful to the prediction of its thermal behavior in different conditions. In this paper, Differential Scanning Calorimetry was used to measure the decomposition characteristics of RDX at different heating rates. A four-step consecutive reaction model A!A liq !B!C!D was established to depict the melting and decomposition process. Then quench and reheat experiments were performed to determine the types of each step, where the reaction types are autocatalytic except that the step of B!C is an N-order reaction. The model was used to predict the result of slow cook-off test. It was found that the predicted time of thermal explosion is 0.2 h earlier than the experiment and the onset temperature is 0.6°C smaller than experiment, which verifies the rationality of the kinetic model.

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Effects of temperature and wax binder on thermal conductivity of RDX: A molecular dynamics study

Cited by 7 publications

References 26 publications

Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential

Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential

Molecular Dynamics Simulation of the Pyrolysis and Oxidation of NEPE Propellant

Kinetic Modeling of Liquid Phase RDX Thermal Decomposition Process and its Application in the Slow Cook‐Off Test Prediction

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