# Molecular Dynamics Simulation of Nano-Aluminum: A Review on Oxidation, Structure Regulation, and Energetic Applications

## TL;DR

This review explores how molecular dynamics simulations help understand nano-aluminum's structure, oxidation, and use in energetic materials.

## Contribution

The paper introduces a multi-scale simulation framework combining DFT, AIMD, and ReaxFF MD for nano-aluminum research.

## Key findings

- MD simulations reveal oxidation mechanisms and core–shell structure regulation in nano-aluminum.
- Surface modification and combustion mechanisms are better understood through atomic-level simulations.
- Structure–property relationships are established between microscopic features and macroscopic performance of nano-aluminum.

## Abstract

Nano-aluminum (nAl), characterized by its high combustion enthalpy and enhanced reactivity, serves as a critical component in advanced energetic materials like solid propellants and micro-ignition devices. However, the atomic-scale mechanisms governing its core–shell structure evolution, oxidation dynamics, and interfacial interactions remain elusive to experimental probes due to spatiotemporal limitations. Molecular dynamics (MD) simulations, particularly the synergistic use of a ReaxFF reactive force field (for large-scale systems) and ab initio MD (for electronic-level accuracy), have emerged as a powerful tool to overcome this barrier. This review systematically delineates the oxidation mechanisms and core–shell structure regulation of nAl, with a focus on the multi-scale simulation paradigm integrating DFT, AIMD, and ReaxFF MD that directly supports nAl research. It critically examines the pivotal role of MD simulations in guiding the surface modification of nAl, elucidating combustion mechanisms at the atomic level, and designing interfaces in energetic composite systems. By synthesizing recent advances (2022–2025), this study establishes a clear structure–property relationship between microscopic features and macroscopic performance of nAl. Furthermore, it identifies prevailing challenges, including simulations under multi-physics loading, multi-scale bridging, and quantitative experiment-simulation validation that specifically affect nAl-based energetic systems. Finally, future research directions are prospected, encompassing the development of machine learning-empowered force fields tailored for nAl systems, multi-scale and multi-field coupling simulation frameworks targeting nAl applications, and closed-loop experiment-simulation systems for nAl-based energetic materials. This review aims to provide fundamental insights and a technical framework for the rational design and engineering application of nAl-based energetic materials in fields such as aerospace propulsion.