Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube

Thermal characterization and kinetic analysis of nano‐ and micro‐Al/NiO thermites: Combined experimental and molecular dynamics simulation study

“…To verify the experimental results and improve the current understanding of Al/NiO thermite reaction process, including the reaction ignition temperature achieved, the formation/breaking of chemical bonds as the reaction mechanism and theoretical studies based on MD simulation were performed. These calculations were performed using the large‐scale atomic/molecular massively parallel simulator (LAMMPS) software . In this simulation, ReaxFF (reactive force‐field) was used and developed for present the interaction parameters including Ni–Ni /Al–Ni interactions by Shine et al, Ni–Ni/Ni‐O interactions by Navaro et al, and Al‐Al / Al‐O interactions by Hong et al ReaxFF was chosen because of its capability to implement a continuous bond‐order term in order to allow dynamic bond formation and breaking by several orders of magnitude faster than traditional quantum mechanical models.…”

“…More details of ReaxFF parameters are available in the literature and therefore are not elaborated here . The MD simulation process involves two steps: First, the initial configuration simulation box is kept at a constant temperature for 10 ps to achieve an equilibrium state by performing NVT ensemble using a Nose–Hover thermostat . In the second step, the simulation box is put under NVE ensemble for 300 ps to study the energy balance during a thermite reaction and obtain the simulation structural modifications as well as the energy of the Al/NiO layered structures.…”

“…Investigations on the behavior of thermite reactions indicate that, compared to experimental works, very few theoretical studies have been conducted . While some techniques such as scanning electron microscopy, electrothermal analysis, and DSC are used for experimental analysis of thermite reaction behavior, molecular dynamics (MD) simulation is a powerful tool for designing the structure and predicting the performance of these materials .…”

Detailed Numerical Modeling and Simulation of Fe2O3−Al Thermite Reaction

“…So, there are not many studies that numerically simulate the thermite reaction, and there is not yet a model that represents the development of a thermite reaction and that predicts and quantifies with precision all the parameters involved [21]. Zhu et al [26] worked at a molecular level where they used the Molecular Dynamic method to model the reaction process and ignition performance. However, this method is limited to a relatively narrow frame of a few nanoseconds and it identifies processes that are, typically, considered as spontaneous in macroscopic simulations.…”

Rapid fabrication and characterization of superhydrophobic tri-dimensional Ni/Al coatings

“…Among many employed materials, energetic nanomaterials are regarded as the most interesting candidates due to their unique microstructures and superior performances. It is acknowledged that reactive nanomaterials with the high energy output have received steadily growing interest in fields of civilian and military, welding, pressure mediated molecule delivery demolition and micro/nano-scale energy-consuming systems [10][11][12]. However, nanometric metals (Ni, Al, Mg etc.)…”