Recently, two-dimensional monolayer MoSi2N4 with hexagonal structure was successfully synthesized in experiment (Hong et al. 2020 Science 369, 670). The fabricated is predicted to have excellent mechanical properties. Motived by the experiment, we perform first-principles calculations investigate properties of MoSi2N4, including its ideal tensile strengths, critical strains, and failure mechani...

The shear failure mechanism of polycrystalline gas hydrates is critical for understanding marine geohazards related to under a changing climate and safe recovery from hydrate reservoirs. Since current experimental techniques cannot resolve the on spatial temporal nanoscale, molecular simulations can assist with proposing substantiating nanoscale mechanisms. Here, we report methane using direct ...

the present paper compares full kinetics mechanisms in numerical modelling of porous radiant burners (prb), with their reduced forms. the two most frequently used mechanisms of methane combustion (gri3.0 and miller) were selected and their effects were examined on temperature, species concentration, burning speed, and pollutant emission. while the findings of numerical simulation of prb show fi...