分子水平洞察粘结剂MAPO对AP/HTPB-TDI交联体系力学性能的改善机制,Industrial & Engineering Chemistry Research

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分子水平洞察粘结剂MAPO对AP/HTPB-TDI交联体系力学性能的改善机制
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2023-11-20 , DOI: 10.1021/acs.iecr.3c02491
Junjie Zhang ₁ , Peicheng Luo ₁

Affiliation

可靠的机械性能对于确保固体推进剂实际应用中的安全是必要的。在这项工作中，通过分子动力学（MD）模拟研究了键合剂甲基氮丙啶基氧化膦（MAPO）对端羟基聚丁二烯（HTPB）推进剂机械性能的增强机制。该建模方法首先是为了适应高交联度长链聚合物模型的构建，以及MAPO和交联度对高氯酸铵/HTPB-甲苯二异氰酸酯（AP/研究了HTPB-TDI)交联体系。MAPO分子可以以金字塔构象紧密吸附在AP表面，形成二聚体有利于加强界面相互作用。交联度对推进剂的机械性能有拮抗作用。高交联度可以提高粘结剂基体的机械性能，但会削弱界面相互作用。此外，MAPO液滴作为中间层可以改善亲水性AP颗粒和疏水性粘合剂之间的润湿行为。最后，参与固化反应的MAPO分子可以增强粘结剂基体的机械性能，特别是在低温环境下。本工作取得的成果从微观角度加深了对粘结剂增强推进剂力学性能的认识，有助于高性能粘结剂和推进剂配方的针对性设计和有效应用。

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Molecular-Level Insights into the Improvement Mechanism of the Bonding Agent MAPO on the Mechanical Properties of the AP/HTPB-TDI Cross-Linked System

Reliable mechanical properties are necessary to ensure safety during practical application of solid propellants. In this work, molecular dynamics (MD) simulation is conducted to investigate the strengthening mechanism of the bonding agent methyl-aziridinyl phosphine oxide (MAPO) for the mechanical properties of the hydroxyl-terminated polybutadiene (HTPB) propellant. The modeling method was first developed to adapt to the construction of a long-chain polymer model with a high cross-linking degree, and the influence of both MAPO and the cross-linking degree on the ammonium perchlorate/HTPB-toluene diisocyanate (AP/HTPB-TDI) cross-linked system was investigated. MAPO molecules can tightly adsorb to the AP surface with a pyramid conformation, and the formation of a dimer is favorable for strengthening the interfacial interaction. The cross-linking degree has an antagonistic effect on the mechanical properties of the propellant. A high cross-linking degree can increase the mechanical properties of the binder matrix but weaken the interfacial interaction. Moreover, the MAPO droplet as an intermediate layer can improve the wetting behavior between the hydrophilic AP particles and the hydrophobic binder. Finally, MAPO molecules involved in curing reactions can enhance the mechanical properties of the binder matrix, especially in low-temperature environments. The results obtained in this work deepen the understanding of the mechanical properties of bonding agent reinforced propellants from a microscopic perspective, which contributes to the targeted design and effective application of high-performance bonding agents and propellant formulas.

更新日期：2023-11-20

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