The invention discloses a
molecular dynamics simulation method for
electron-induced gas
desorption, and belongs to the technical field of
molecular simulation. The method comprises the following steps: firstly, constructing an aluminum
oxide molecular model, and then simulating
adsorption equilibrium of
hydrogen on the surface of aluminum
oxide at different temperatures and air pressures by adopting a giant regular Monte Carlo method to obtain a stable adsorption configuration; then, based on the configuration, an
electron force field is adopted to introduce explicit
electron particles to simulate electron beam bombardment, and an electron-induced gas
desorption kinetic process is simulated under a
molecular dynamics framework; and finally, performing quantitative analysis on the
desorption product. Through full-atom
molecular dynamics simulation, coherent research from gas adsorption to electron-induced desorption is realized, the limitation that related experimental measurement is difficult and a micromechanism is difficult to reveal under a high-
voltage condition is overcome, and an effective
simulation tool is provided for deeply understanding a physical mechanism of
dielectric surface gas desorption-induced
discharge.