基于分子动力学方法的潜在高能材料 CL-20/TNBP 共晶体爆炸物的理论研究。

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2024-09-24 DOI:10.1007/s00894-024-06154-1
Jihang Du, Baoguo Wang, Yafang Chen, Xinyi Li, Chunguang Wang
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引用次数: 0

摘要

背景:在高能材料改性领域,对 CL-20 共晶的探索一直是人们热切关注的话题。通过使用密度泛函和分子动力学方法,研究了摩尔比范围为 4:1-1:4 的六硝基六氮唑乌齐坦(CL-20)/4,4',5,5'-四硝基-2H,2'H-3,3'-联吡唑(TNBP)的特性。这项研究包括对分子相互作用途径、附着力、起始分子距离、统一能量浓度和物理特性的审查。此外,还利用 EXPLO-5 预测了未掺杂的 CL-20、TNBP 和 CL-20/TNBP 框架的爆炸特征和副产品。研究结果表明,CL-20 和 TNBP 颗粒表面的静电荷分布存在很大差异,这表明不同实体之间的分子间相互作用比相似实体内部的相互作用更为重要,从而暗示了共晶结构的合理性。值得注意的是,摩尔比为 1:1 时附着力最大,这表明共晶形成的可能性增大,主要是由静电力和范德华力推动。由此产生的共晶炸药具有中等反应活性和出色的机械性能。此外,摩尔比例为 1:1 的共晶炸药的起爆性能超过了 CL-20 和 TNBP,代表了一种新型的不敏感高能材料:测试方法采用 Materials Studio 软件,利用分子动力学(MD)方法预测不同比例和晶面的 CL-20/TNBP 共晶体的性质。MD 模拟时间步长设置为 1 fs,总 MD 模拟时间为 2 ns。在 2 ns 的 MD 模拟中使用了等温等压(NPT)集合。采用 COMPASS 力场,温度设置为 295 K。爆炸特性和产物的预测使用 EXPLO-5 软件进行。
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Theoretical investigation of potential energetic material CL-20/TNBP co-crystal explosive based on molecular dynamics method

Context

The exploration of CL-20 eutectic has been a subject of fervent interest within the realm of high-energy material modification. Through the utilization of density functional and molecular dynamics methods, an investigation into the characteristics of hexanitrohexaazaisowurtzitane (CL-20)/4,4′,5,5′-tetranitro-2H,2′H-3,3′-bipyrazole (TNBP)within the molar ratio range of 4:1–1:4 was conducted. This inquiry encompassed the scrutiny of molecular interaction pathways, attachment force, initiating molecular distance, unified energy concentration, and physical characteristics. Furthermore, the EXPLO-5 was harnessed to prognosticate the explosion features and byproducts of unadulterated CL-20, TNBP, and CL-20/TNBP frameworks. The findings delineate a substantial differentiation in the electrostatic charge distribution on the surface between CL-20 and TNBP particles, signifying the preeminence of intermolecular interactions between disparate entities over those within similar entities, thus intimating the plausibility of the eutectic constitution. Remarkably, the identification of maximal attachment force at a molar ratio of 1:1 suggests the heightened likelihood of eutectic formation, propelled primarily by electrostatic and van der Waals forces. The resultant eutectic explosive evinces intermediate reactivity and exemplary mechanical attributes. Moreover, the detonation achievement of the eutectic with a molar proportion of 1:1 straddles that of CL-20 and TNBP, representing a new type of insensitive high-energy material.

Methods

The testing method employs the Materials Studio software and utilizes the molecular dynamics (MD) method to predict the properties of CL-20/TNBP cocrystals with different ratios and crystal faces. The MD simulation time step is set to 1 fs, and the total MD simulation time is 2 ns. An isothermal-isobaric (NPT) ensemble is used for the 2 ns MD simulation. The COMPASS force field is employed, with the temperature set to 295 K. The prediction of detonation characteristics and products is conducted using the EXPLO-5 software.

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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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