The invention relates to a
molecular dynamics simulation method for constructing an amorphous model by precursor
hydrolysis-
pyrolysis, which utilizes the characteristic that main products in the precursor
hydrolysis and
pyrolysis process are respectively water,
hydrogen and
methane, selects reasonable criteria through a written Python script program, judges the bonding distance between atoms and identifies the generated products, and finally establishes a
molecular dynamics model. And batch and circulating
molecular dynamics simulation is realized, and the amorphous SiOC atomic model is obtained. According to the method, the combination of
automation, batch and
open source molecular dynamics calculation
software LAMMPS is finally realized, the influence of human subjective factors is eliminated, the calculation efficiency is improved, the
time cost of scientific researchers is saved, and careless mistakes caused by a large amount of operations are avoided. Besides,
sol micromolecules can form a good network skeleton structure after being hydrolyzed and cured, the escape speed of gas products is slowed down, an amorphous SiOC model with higher free carbon content can be constructed, and the amorphous-nanocrystalline interface density of the material is improved.