The invention discloses a method for simulating an RDX and paraffin defect
crystal compound system. the method comprises the following steps of: opening an RDX
crystal information file by using a material
workstation, and changing all the N-O
single bond in the file into virtual double bonds; establishing three
supercell models and
cutting each
supercell model along different
crystal surfaces so as to obtain a
cut model; establishing an n-triacontane
hydrocarbon molecular chain; compressing the established n-triacontane
hydrocarbon molecular chain step by step and carrying out
molecular dynamics simulation on the n-triacontane
hydrocarbon molecular chain until the density of the n-triacontane hydrocarbon molecular chain achieves a theoretical value; setting a vacuum layer at the upper partof the obtained
cut model, filling the vacuum layer by using the compressed n-triacontane hydrocarbon molecular chain, and establishing a
compound system model corresponding to the
cut model; removing 6 molecules at the center of each model to obtain a compound defect model which comprises RDX and paraffin with different apertures; annealing an RDX defect crystal and the
compound system model thereof and analyzing collected tracks. The method is used for researching the interface performance of compound
system models obtained on different crystal surfaces, and the method is simple, safe, goodin effect and low in cost.