Effect of oxidation on crack propagation of Si nanofilm: A ReaxFF molecular dynamics simulation study

Quantifying reaction rates in methane oxidation: atomistic simulations at high temperature

“…Kwon et al [14] presented the first ReaxFF MD simulations to quantitatively predict the sooting tendencies of various fuels and demonstrated its capability to predict relative sooting tendencies, which is crucial for understanding the environmental and operational impacts of fuel combustion processes; Zheng et al [15] conducted ReaxFF MD simulations to investigate nitrogen behavior during coal pyrolysis and oxidation, highlighting how nitrogen species evolve under different temperature conditions. Sun et al [16] explored the effect of oxidation on crack propagation in Si nanofilm through ReaxFF molecular dynamics simulation which revealed how the presence of an oxide layer influences the mechanical properties and fracture mechanisms of silicon nanostructures. In fact, the ReaxFF MD has been widely accepted in studying the reactive mechanism on the microscale.…”

Initial stage of carbonization of iron during hydrocarbons dissociation: a molecular dynamics study

“…As nanomaterials become more widely used, researchers are aware of the importance of the initial stage of a reaction mechanism at the atomic scale, which determines its potential performance. [19][20][21] At present, density functional theory calculations have explained the microscopic process and mechanism of carbon-containing reactions to a certain extent, but most of these studies focus only on the adsorption and dissociation of carbon-containing components on metal surfaces, and are usually based on artificial hypothetical reaction paths, and cannot explore subsequent laws of motion of atoms. [22][23][24] Ab initio calculations provide superior descriptions of interactions and energies, but the computational cost is too high for something like carbide corrosion, which requires tracking of the structural evolution of thousands of atoms on the nanosecond scale.…”

Initial Stage Carbonization of γ-Fe(100) Surface in C2H2 under High Temperature: A Molecular Dynamic Simulation

“…The related atomistic scale mechanism and kinetics of carbonization play an influential role on the property of steel, while these are difficult to be detected by experimental facilities such as X-ray diffraction, scanning electron microscopy and transmission electron microscopy [2,3]. In addition, due to the increasing use of nanoscale materials and components, the mechanism of initial stage reaction occurring within atomistic scale determines their future performance [4][5][6]. In the field of nanoscale behaviors analysis, molecular dynamics (MD) simulation shows its superiority and well application.…”