The invention discloses a
simulation method for CL-20 / TNT (
Hexanitrohexaazaisowurtzitane /
Trinitrotoluene) eutectic
crystal base compound. The method comprises the following steps that: opening the
crystal information file of CL-20 / TNT eutectic
crystal by a material
workstation, changing all N-O single bonds in the file into virtual double bonds, and changing a
benzene ring into a resonant mode virtual double-bond
benzene ring; establishing an ultra-
coating model, and
cutting the ultra-
coating model along (001) and (010) crystal surfaces to obtain three groups of
cut models; establishing a PLA(
Polylactic Acid) molecular chain, compressing a constructed PEG (
Polyethylene Glycol) modular chain step by step, and carrying out
molecular dynamics simulation until the density of the PEG modular chain achieves a theoretical value; independently arranging a vacuum layer on the upper parts of the obtained three groups of
cut models, filling the vacuum layer with the compressed PEG modular chain,and establishing a
high polymer bonding compound model corresponding to the
cutting model; and carrying out the
molecular dynamics simulation on the
high polymer bonding compound model. By use of themethod, the
interface bonding performance of different crystal surface models can be researched. The method has the advantages of being simple and safe, good in effects and low in cost.