DAF:ADNP 共晶的结构、电子性质、分子间相互作用和爆炸性能的理论研究。

Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of DAF:ADNP co-crystal.

机构信息

Institute for Computation in Molecular and Materials Science, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.

出版信息

J Mol Model. 2023 May 31;29(6):191. doi: 10.1007/s00894-023-05601-9.

DOI:10.1007/s00894-023-05601-9

PMID:37256459

Abstract

CONTEXT

Explosives have a wide range of applications in many fields due to their high energy and high density. Recently, a new synthesized co-crystal explosive DAF:ADNP presents high detonation performance and low sensitivity. This work is aimed to understand how the structure and intermolecular interactions affect the performance of the DAF:ADNP co-crystal. The results indicate that the formed π-π interactions and stronger hydrogen bonds in the co-crystal enhance its stability and its impact sensitivity is reduced. The strong intralayer H···N and H···O interactions and interlayer π-π stacking are the main driving force for the formation of the co-crystal. Compared with the pure crystals, the detonation performance of the co-crystal slightly decreases, while its sensitivity reduces.

METHODS

All calculations were used the DFT-PBE-D method with Vanderbilt-type ultrasoft pseudopotentials and plane wave (340.0 eV) in the CASTEP package. Radial distribution function were calculated by NVT-MD simulations for 100 ps with a time step of 1 fs at 298 K. Hirshfeld surfaces were generated by CrystalExplorer 3.0 and reduced density gradient analyses were performed by Multiwfn 3.0.

摘要

背景

由于高能量和高密度，爆炸物在许多领域都有广泛的应用。最近，一种新合成的共晶炸药 DAF:ADNP 表现出高爆炸性能和低敏感度。这项工作旨在了解结构和分子间相互作用如何影响 DAF:ADNP 共晶的性能。结果表明，共晶中形成的π-π相互作用和更强的氢键增强了其稳定性，降低了其撞击敏感度。强烈的层内 H···N 和 H···O 相互作用以及层间π-π堆积是共晶形成的主要驱动力。与纯晶体相比，共晶的爆炸性能略有下降，但其敏感度降低。

方法

所有计算均使用 CASTEP 软件包中的 DFT-PBE-D 方法和范德瓦尔斯型 ultrasoft 赝势以及平面波（340.0 eV）。在 298 K 下，使用 NVT-MD 模拟进行 100 ps 的模拟，时间步长为 1 fs。Hirshfeld 表面由 CrystalExplorer 3.0 生成，密度梯度分析由 Multiwfn 3.0 进行。