Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal Based PBX with HTPB

Xiao, Yun; Sun, Ting; Li, Shen Shen; Xiao, Jianjun

doi:10.1088/1742-6596/1721/1/012010

Cited by 6 publications

(7 citation statements)

References 25 publications

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“…The elastic modulus of a material, as a measure of its resistance to elastic deformation, is an indication of its stiffness and can also be linked to the plastic and fracture properties of the material. The stiffness and shear strength of a material are indicators of resistance to plastic deformation and are positively correlated with the shear modulus. , The fracture strength increases with increasing bulk modulus. , Poisson’s ratio (ν) is a measure of the Poisson effect, the deformation (expansion or contraction) of a material in directions perpendicular to the direction of loading. An essential mechanical criterion for determining whether a material is ductile or not is the Pugh’s ratio ( K / G ).…”

Section: Results and Discussionmentioning

confidence: 99%

Effects of Temperature on Novel Molecular Perovskite Energetic Material (C₆H₁₄N₂)[NH₄(ClO₄)₃]: A Molecular Dynamics Simulation

Li,

Xiao

2024

ACS Omega

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Molecular dynamics (MD) simulations were performed on the energetic molecular perovskite (C 6 H 14 N 2 )-[NH 4 (ClO 4 ) 3 ], with excellent detonation properties, thermal stability, and high specific impulse, which is a potential replacement for AP as the next generation propellants. The cohesive energy density, binding energy, pair correlation function, maximum bond length (L max ) of the N−H trigger bond, and mechanical properties of the (C 6 H 14 N 2 )[NH 4 (ClO 4 ) 3 ] were reported. The calculated cohesive energy density and binding energy decrease with increasing temperature, indicating a gradual decrease in the thermal stability with temperature. In addition, H•••O hydrogen bonding interactions have been found based on the results of pairwise correlation functions. The maximum length (L max ) of the N−H trigger bond was calculated and used as a criterion to theoretically judge the impact sensitivity. The maximum bond length of the N−H trigger bond grows gradually with temperature; however, it does very slightly yet gradually above 373 K. This suggests that an increase in temperature leads to a higher impact sensitivity and lower thermal stability. However, this effect becomes less pronounced when the temperature surpasses 373 K. Moreover, the calculated mechanical data indicate that as the temperature rises, the material's stiffness, hardness, yield strength, and fracture strength all decrease. The material's ductility shows an upward trend with increasing temperature, reaching its peak at 373 K and subsequently declining as the temperature continues to rise.

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Section: Results and Discussionmentioning

confidence: 99%

Effects of Temperature on Novel Molecular Perovskite Energetic Material (C₆H₁₄N₂)[NH₄(ClO₄)₃]: A Molecular Dynamics Simulation

Li,

Xiao

2024

ACS Omega

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“…Higher shear modulus means higher stiffness and shear strength, reflecting resistance to shearing strain [ 23 , 38 , 39 ]. Higher bulk modulus means higher rupture strength, that is, the greater the value of K is, the more energy will be required for a material to rupture [ 31 , 40 , 41 ]. Cauchy pressure ( C 12 - C 44 ) can reflect the brittle/ductile behavior of a material.…”

Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives

Xiao

2021

Molecules

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In order to better understand the role of binder content, molecular dynamics (MD) simulations were performed to study the interfacial interactions, sensitivity and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) based polymer-bonded explosives (PBXs) with fluorine rubber F2311. The binding energy between CL-20/TNT co-crystal (1 0 0) surface and F2311, pair correlation function, the maximum bond length of the N–NO2 trigger bond, and the mechanical properties of the PBXs were reported. From the calculated binding energy, it was found that binding energy increases with increasing F2311 content. Additionally, according to the results of pair correlation function, it turns out that H–O hydrogen bonds and H–F hydrogen bonds exist between F2311 molecules and the molecules in CL-20/TNT. The length of trigger bond in CL-20/TNT were adopted as theoretical criterion of sensitivity. The maximum bond length of the N–NO2 trigger bond decreased very significantly when the F2311 content increased from 0 to 9.2%. This indicated increasing F2311 content can reduce sensitivity and improve thermal stability. However, the maximum bond length of the N–NO2 trigger bond remained essentially unchanged when the F2311 content was further increased. Additionally, the calculated mechanical data indicated that with the increase in F2311 content, the rigidity of CL-20/TNT based PBXs was decrease, the toughness was improved.

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“…To ensure sufficient mechanical properties in the printed EMs, the selected printing parameters were 6 MPa for AP, 500 μm for LT, and 0.8 mm for SO. Samples were printed using the optimal settings and compared to results obtained from traditional casting methods [1,[37][38][39][40][41][42]. Figure 13a and 13b reveals our process yielded comparable results to casting methods in terms of Young's modulus and Poisson's ratio.…”

Section: Loading Curvesmentioning

confidence: 90%

“…would also like to acknowledge the support from the U.S. National Science Foundation under grant number 2118393. The [37], HMX/F [1], TNT/PPESK [38], HMX/HTPB [39], PBX/HTPB [40], AP/HTPB [41], and sugar/PDMS [42].…”

Section: Data Availability Statementmentioning

confidence: 99%

Pressure‐assisted binder jetting for additive manufacturing of mock energetic composites

Kirby,

Udaykumar,

Song

2023

Propellants Explo Pyrotec

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Additive manufacturing (AM) has emerged as a promising approach to achieve energetic materials (EMs) with intricate geometries and controlled microstructures, which are crucial for safety and performance optimization. However, current AM methods still face limitations such as limited densities and inadequate solids loading. To overcome these limitations, we have developed a pressure‐assisted binder jet (PBJ) process that has the potential to allow for the fabrication of intricate EMs while preserving their desired properties. This study aims to investigate the effects of printing parameters on the microstructures and properties of EMs, including density, solids loading, mechanical properties, and heterogeneity. Our results demonstrate that the PBJ process achieves exceptional properties in EMs, including densities up to 83.4 % and solids loading up to 95.4 %, surpassing those achieved by existing AM processes. Furthermore, the mechanical properties of the fabricated EMs are comparable to those achieved using conventional fabrication techniques, including a compressive strength of 3.32 MPa, a Young's modulus of 16.68 MPa, a Poisson's ratio of 0.45, a shear modulus of 5.73 MPa, and a bulk modulus of 21.01 GPa. Various test cases were printed to showcase the ability of the PBJ process to create EMs with complex structures and exceptional properties. Micro‐computed tomography was employed to analyze the influence of printing parameters on the internal composition and microstructures of the printed specimens.

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Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal Based PBX with HTPB

Cited by 6 publications

References 25 publications

Effects of Temperature on Novel Molecular Perovskite Energetic Material (C₆H₁₄N₂)[NH₄(ClO₄)₃]: A Molecular Dynamics Simulation

Effects of Temperature on Novel Molecular Perovskite Energetic Material (C₆H₁₄N₂)[NH₄(ClO₄)₃]: A Molecular Dynamics Simulation

Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives

Pressure‐assisted binder jetting for additive manufacturing of mock energetic composites

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Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal Based PBX with HTPB

Cited by 6 publications

References 25 publications

Effects of Temperature on Novel Molecular Perovskite Energetic Material (C6H14N2)[NH4(ClO4)3]: A Molecular Dynamics Simulation

Effects of Temperature on Novel Molecular Perovskite Energetic Material (C6H14N2)[NH4(ClO4)3]: A Molecular Dynamics Simulation

Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives

Pressure‐assisted binder jetting for additive manufacturing of mock energetic composites

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Effects of Temperature on Novel Molecular Perovskite Energetic Material (C₆H₁₄N₂)[NH₄(ClO₄)₃]: A Molecular Dynamics Simulation

Effects of Temperature on Novel Molecular Perovskite Energetic Material (C₆H₁₄N₂)[NH₄(ClO₄)₃]: A Molecular Dynamics Simulation