相关实验视频

Updated: Jun 29, 2025

Emission Spectroscopic Boundary Layer Investigation during Ablative Material Testing in Plasmatron

Emission Spectroscopic Boundary Layer Investigation during Ablative Material Testing in Plasmatron

Published on: June 9, 2016

RDX/AP复合物的热分解机制:ab initio神经网络MD模拟

Kehui Pang¹, Mingjie Wen¹, Xiaoya Chang¹

¹State Key Laboratory of Explosion Science and Safety Protection, Beijing Institute of Technology, Beijing 100081, P. R. China. chuqz@bit.edu.cn.

Physical chemistry chemical physics : PCCP

|March 27, 2024

概括

一个新的神经网络潜力 (NNP) 准确地模拟了RDX和AP能量材料的分解. 这种NNP揭示了双重相互作用,其中AP加速RDX分解,RDX促进AP分解.

科学领域:

计算化学的计算化学
材料科学材料科学材料科学
化学工程是化学工程的重要组成部分.

背景情况:

了解RDX和AP等高能材料的分解机制对于安全性和性能至关重要.
像ReaxFF这样的现有模型对复杂的复合系统的准确性和稳定性有局限性.

研究的目的:

开发和验证一个神经网络潜力 (NNP) 来模拟RDX,AP及其复合物的分解.
在原子层面研究RDX和AP之间的合效应和反应动力学.

主要方法:

在*ab initio*数据集上训练的神经网络潜力 (NNP) 的开发.
对原子能和原子力的NNP精度的评估,以及数值稳定性测试.
使用NPN模拟纯RDX,AP和RDX/AP复合物的热分解.

主要成果:

与ReaxFF相比,NNP表现出与*ab initio*计算的强烈一致以及优越的数值稳定性.
观察到一种双重相互作用:AP加速RDX分解 (特别是在低温下),而RDX促进AP分解.
在RDX/AP接口上的RDX分解涉及N-N键裂解,H转移与AP,以及链断反应,AP增强H转移.

结论:

开发的NNP提供了一种稳定而准确的方法来研究能量材料分解.
这些发现阐明了RDX/AP复合材料中的协同效应,为它们的反应动力学提供了洞察力.
这项工作有助于为复合能量材料开发反应动力学模型.

更多相关视频

Preparation and Reactivity of Gasless Nanostructured Energetic Materials

Preparation and Reactivity of Gasless Nanostructured Energetic Materials

Published on: April 2, 2015

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway

Published on: March 7, 2022

相关概念视频

Radical Reactivity: Overview

Radical Reactivity: Overview

Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired...

Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)

Olefin Metathesis Polymerization: Acyclic Diene Metathesis (ADMET)

Acyclic diene metathesis polymerization or ADMET polymerization involves cross-metathesis of terminal dienes, such as 1,8-nonadiene, to give linear unsaturated polymer and ethylene. As ADMET is a reversible process, the formed ethylene gas must be removed from the reaction mixture to complete the polymerization process.
Similar to cross-metathesis, ADMET also involves the formation of metallacyclobutane intermediate by [2+2] cycloaddition of one of the double bonds of a terminal diene with...