2O2/pure H2O: Molecular dynamics simulations using reactive force field (ReaxFF)]]>Molecular dynamicsReaxFFCMPDiamondMechanochemistryDiamond CMP mechanisms have been widely investigated using the CMP experimental methods. However, the experiment could not observe the details of the removal process, it ...
The first study to NO emission on co-combustion of coal/NH3at O2/H2O/CO2condition.With the rise in H2O concentration, the NO emission increases.ReaxFF MD was used to verify the test results and study the migration of N in NH3.doi:10.1016/j.joei.2025.102049Ming Lei...
The effect of H2O reactivity on CH4 oxidation in O2/H2O combustion was studied using the reactive molecular dynamics (ReaxFF-MD) method. Simulations were performed under fuel-rich, stoichiometric, and fuel-lean conditions at the temperature 2400-3600 K with a high concentration of H2O. The ...
In particular, the ReaxFF hydrocarbon force field [Chenoweth, K.; et al. J. Phys. Chem. A2008, 112, 1040] was employed to simulate a [20 CH4 + 10 O2] model system at 500 °C. The chemical mechanism of the partial oxidation of methane was proposed on the basis of analysis of the...
We identify a three-step reaction process associated with synthesis of the MoS2 samples from MoO3 and S2 precursors: O2 evolution and self-reduction of the MoO3 surface; SO/SO2 formation and S2-assisted reduction; and sulfidation of the reduced surface and Mo-S bond formation. These atomic ...
Here, nanoindentation of the Tin+1CnTx MXenes was studied via atomistic simulations utilizing a parametrization of the ReaxFF interatomic potential, to understand the influence of point defects. From force-displacement curves, the Young's moduli of pristine Ti3C2O2 and Ti2CO2 were calculated to ...