Evaluation of the effect of nickel clusters on the formation of incipient soot particles from polycyclic aromatic hydrocarbons via ReaxFF molecular dynamics simulations

Abstract

Effect of nickel clusters on the formation of incipient soot from PAH precursors via ReaxFF-MD simulations.

Cluster-Assisted Mesoplasma Chemical Vapor Deposition for Fast Epitaxial Growth of SiGe/Si Heterostructures: A Molecular Dynamics Simulation Study

“…The results showed that the nanosized and loosely bonded clusters spreading instantaneously and spontaneously on the substrate's surface contribute to fast epitaxial growth, i.e., the rapid atomic self-ordering of Si clusters, key to facilitating fast-rate epitaxy. Similar theoretical studies to identify the unique clusterassisted growth of Si films have also been reported by other groups [8][9][10][11][12][13][14]. The mesoplasma CVD method has been proven to be useful for fast Si epitaxial film growth; however, its appropriability for binary SiGe films has not been explored.…”

A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders

“…ReaxFF is a bond-order based empirical potential formalism parameterized against quantum mechanics (QM) calculations or experimental measurements. 17 As an alternative computational tool with advantages in modelling a large system, MD-ReaxFF simulations have been successfully applied in studying the oxidation of Ti 3 C 2 MXene, 18 hydrogen peroxide synthesis on graphitic carbon nitride, 19 soot formation from polycyclic aromatic hydrocarbons, 20 and lithium oxidation and electrolyte decomposition. 21 As shown in eqn (1), ReaxFF divides the total energy of a system, E system , into a series of energy contributions.…”

Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition

“…In ReaxFF simulations, employing high temperature and pressure to facilitate the collision and accelerate the simulation process is a common strategy. 19,20,24,25 A time step of 0.25 fs is adopted for both the equilibrating and reactive simulations. The species information is recorded every 100 fs while dynamic trajectory and bonding information is dumped every 250 fs.…”