Encapsulating aluminum nanoparticles into carbon nanotubes for combustion: a molecular dynamics study
Literature Information
Liang Song, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju
Metal nanoparticles are easily deactivated by migration–aggregation in combustion. Encapsulated nanoparticles are one of the tools for coping with the stability challenges of metal nanoparticles. The self-assembly details of aluminum nanoparticles (ANPs) encapsulated into carbon nanotubes (CNTs) were demonstrated by molecular dynamics simulations. The simulation results show that ANPs can completely self-roll into CNTs to form a stable core–shell structure by inertial force and van der Waals force. Inside the tubes, ANPs move toward the cap at a velocity of 2.27 Å ps−1. However, it increases to 3.17 Å ps−1 when near the cap of CNTs. The initiation of the ANPs’ oxidation and degradation can be effectively checked by coating CNTs. The diffusion of the Al atoms in the encapsulated ANPs occurred earlier than their oxidation in combustion, verified by using ReaxFF molecular dynamics simulations. The morphological evolutions of the nanostructures in the initial combustion of the encapsulated ANPs are predicted. The interplay between the encapsulated ANPs’ responses and external stimuli is classified into core–shell separation, shell damage, and core–shell burst, which provides insights into the oxidation mechanism of encapsulated nanoparticles.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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