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基于分子动力学模拟的聚对苯二甲酸丁二醇酯叠氮推进剂基体与缺陷高氯酸铵填料间界面粘附性能分析

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

作者信息

Jia Xianzhen, Tang Linjing, Liu Ruipeng, Liao Hongjun, Cao Liang, Tang Xianqiong, Cao Peng

机构信息

National Key Laboratory of Energetic Materials, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.

School of Mechanical Engineering and Mechanics, Xiangtan University, Xiangtan 411105, China.

出版信息

Polymers (Basel). 2024 Dec 15;16(24):3497. doi: 10.3390/polym16243497.

DOI:10.3390/polym16243497
PMID:39771349
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11678109/
Abstract

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

摘要

填料缺陷和基体交联度是影响推进剂界面黏附性能的主要因素。提高黏附力可显著增强抗脱黏性能。在本研究中，采用全原子分子动力学（MD）模拟来研究高氯酸铵（AP）填料与聚（3,3-双叠氮甲基氧杂环丁烷）-四氢呋喃（PBT）基体之间的界面吸附行为及机理。本研究聚焦于基体交联度（70 - 90%）、AP缺陷（宽度20 - 40 Å）和温度效应（200 - 1000 K），以分析微观界面吸附行为、结合能和径向分布函数（RDF）。模拟结果表明，PBT基体较高的交联度增强了界面吸附强度，但不完全交联会降低该强度。AP表面的缺陷通过改变接触面积影响界面吸附，宽度为30 Å的缺陷可增强吸附。对结合能和界面RDF的温度效应分析表明，结合能和界面RDF随温度升高而波动。本研究为PBT基体 - AP界面吸附机理提供了微观视角，并为PBT叠氮推进剂燃料的设计提供了见解。

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