The effect of alumina as an interfacial layer on the reactivity of Al/PTFE energetic composites

Liu, Junpeng; Xiong, Kunyu; Zhang, Haorui; Nie, Hongqi; Yan, Qi‐Long

doi:10.1016/j.jmrt.2023.03.223

Cited by 6 publications

(2 citation statements)

References 45 publications

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“…In particular, ReaxFF enables simulations involving reactive events at the interface between solid, liquid, and gas phases, which is made possible because the ReaxFF description of each element is transferable across phases [ 20 ]. Researchers including Senftle [ 21 ] and Liu [ 22 ] have successfully studied the reactions at the interface using the ReaxFF.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Microscopic Chemical Reaction Mechanism and Kinetic Model of Al/PTFE

Guo,

Li,

Chen

et al. 2024

Polymers

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In order to study the microscopic reaction mechanism and kinetic model of Al/PTFE, a reactive force field (ReaxFF) was used to simulate the interface model of the Al/PTFE system with different oxide layer thicknesses (0 Å, 5 Å, 10 Å), and the thermochemical behavior of Al/PTFE at different heating rates was analyzed by simultaneous thermal analysis (TG-DSC). The results show that the thickness of the oxide layer has a significant effect on the reaction process of Al/PTFE. In the system with an oxide layer thickness of 5 Å, the compactness of the oxide layer changes due to thermal rearrangement, resulting in the diffusion of reactants (fluorine-containing substances) through the oxide layer into the Al core. The reaction mainly occurs between the oxide layer and the Al core. For the 10 Å oxide layer, the reaction only exists outside the interface of the oxide layer. With the movement of the oxygen ions in the oxide layer and the Al atoms in the Al core, the oxide layer moves to the Al core, which makes the reaction continue. By analyzing the reaction process of Al/PTFE, the mechanism function of Al/PTFE was obtained by combining the shrinkage volume model (R3 model) and the three-dimensional diffusion (D3 model). In addition, the activation energy of Al/PTFE was 258.8 kJ/mol and the pre-exponential factor was 2.495 × 1015 min−1. The research results have important theoretical significance and reference value for the in-depth understanding of the microscopic chemical reaction mechanism and the quantitative study of macroscopic energy release of Al/PTFE reactive materials.

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Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Microscopic Chemical Reaction Mechanism and Kinetic Model of Al/PTFE

Guo,

Li,

Chen

et al. 2024

Polymers

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“…Analyzed the interfacial bonding properties of GFRP composites after damp-heat aging and proposed a model to predict the residual strength of unidirectional GFRP after damp-heat aging. Junpeng Liu et al [16]. Prepared Al/PTFE composite materials with different particle sizes and analyzed the influence of the thickness of aluminum oxide at the interface on the reactivity of Al/PTFE composite materials.…”

Section: Introductionmentioning

confidence: 99%

Influence of electric field on moisture-absorbing characteristics at the FRP/RPUF interface: experimental study and molecular dynamics simulation

Xie,

Liu,

Zhang

et al. 2024

Phys. Scr.

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The interface between fiber-reinforced polymer (FRP) and rigid polyurethane foam (RPUF) is a crucial component of composite cross-arm, not only operating within high electric field environments but also vulnerable to water-induced deterioration. In this paper, the moisture-absorbing characteristics and aging mechanism at the FRP/RPUF interface under the influence of an electric field were investigated through accelerated aging experiments, molecular dynamics (MD) simulations, reactive force filed (ReaxFF) simulations and Density Functional Theory (DFT) analysis. The results indicated that the moisture-absorbing characteristics of the FRP/RPUF system could be divided into two stages: Stage I, dominated by free diffusion, and Stage II, dominated by physical absorption. In Stage I, the electric field inhibited the diffusion behavior of water molecules by affecting the mean square displacement (MSD) of water molecules and the free volume of the FRP/RPUF system. During Stage II, the intrusion of water deepened the aging degree of the system, resulting in the emergence of a large number of free volumes and noticeable channels for water transport at the interface. The electric field enhanced the chemical reaction activity of epoxy resin and polyurethane by influencing their frontier molecular orbital energy, thereby promoting the occurrence of hydrolysis reactions. This intensified the physical moisture absorption process, ultimately promoting the Stage II process.

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