Analysis of Interfacial Adhesion Properties Between PBT Azide Propellant Matrix and Defective AP Fillers Using Molecular Dynamics Simulations

Polymers, Journal Year: 2024, Volume and Issue: 16(24), P. 3497 - 3497

Published: Dec. 15, 2024

Filler defects and matrix crosslinking degree are the main factors affecting interfacial adhesion properties of propellants. Improving can significantly enhance debonding resistance. In this study, all-atom molecular dynamics (MD) simulations employed to investigate adsorption behavior mechanisms between ammonium perchlorate (AP) fillers a poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran (PBT) matrix. This study focuses on (70–90%), AP (width 20–40 Å), temperature effects (200–1000 K) analyze microscopic behavior, binding energy, radial distribution function (RDF). The simulation results indicate that higher PBT enhances strength, but incomplete reduces strength. Defects surface affect by altering contact area, 30 Å width adsorption. analysis energy interface RDF reveals fluctuate as increases. provides perspective matrix–AP mechanism insights into design azide propellant fuels.

Language: Английский

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Molecular Dynamics Simulation of Interfacial Effects in PBT-Based Azide Propellants Under Tensile Deformation

Polymers, Journal Year: 2025, Volume and Issue: 17(7), P. 885 - 885

Published: March 26, 2025

The mechanical properties of PBT-based azide propellants, composed a 3,3'-bis(azidomethyl)oxetane/tetrahydrofuran (PBT) copolymer matrix and defective ammonium perchlorate (AP) crystals, are significantly influenced by the matrix-crystal interface. This study employed molecular dynamics (MD) simulations to examine interfacial effects on performance under uniaxial tensile deformation. Models with varying cross-linking densities (70%, 80%, 90%) AP defect widths (20 Å, 30 40 Å) were analyzed assess temperature, strain rate, degree, size adhesion strength failure mechanisms. Results indicate that at low temperatures, interface exhibited high stress peaks brittleness characteristics, transitioning plastic flow enhanced ductility higher temperatures. Cross-linking density affects strength: 90% degree achieved highest peak optimal resistance, whereas lower resulted in weaker transfer accelerated post-peak decay. Higher rates increased shortened deformation times, while promoted rearrangement, enhancing resistance. Defect also plays crucial role, smaller defects maintaining dominance, larger shift toward bulk matrix, reducing efficiency. These findings provide atomic-scale insights into key material parameters, offering theoretical guidance for optimizing structural stability composite propellants.

Language: Английский

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Molecular dynamics simulations of irradiation on microstructural and mechanical properties of 1,3,5-trinitro-1,3,5-triazacyclohexane

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115219 - 115219

Published: March 1, 2025

Language: Английский

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Fluorinated semi-interpenetrating polymer networks for enhancing the mechanical performance and storage stability of polymer-bonded explosives by controlling curing and phase separation rates

Defence Technology, Journal Year: 2024, Volume and Issue: 38, P. 58 - 66

Published: April 10, 2024

Herein, the effect of fluoropolymer binders on properties polymer-bonded explosives (PBXs) was comprehensively investigated. To this end, fluorinated semi-interpenetrating polymer networks (semi-IPNs) were prepared using different catalyst amounts (denoted as F23-CLF-30-D). The involved curing and phase separation processes monitored Fourier-transform infrared spectroscopy, differential scanning calorimetry, a haze meter rheometer. Curing rate constant activation energy calculated theoretical model numerical method, respectively. Results revealed that owing to its co-continuous micro-phase structure, F23-CLF-30-D3 semi-IPN exhibited considerably higher tensile strength elongation at break than pure fluororubber F2314 F23-CLF-30-D0 because rates matched in initial stage curing. An arc Brazilian test F23-CLF-30-D-based composites used mock materials for PBXs excellent mechanical performance storage stability. Thus, play crucial role during fabrication high-performance semi-IPNs; these factors can be feasibly controlled an appropriate amount.

Language: Английский

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Stability, electronic properties, and decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystals with different vacancy defects

CrystEngComm, Journal Year: 2024, Volume and Issue: 26(27), P. 3643 - 3652

Published: Jan. 1, 2024

The effects of vacancies on the energies, electronic properties and thermal decomposition mechanisms LLM-105 crystal were investigated by theoretical studies.

Language: Английский

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