Molecular dynamics simulation of elastic properties of HMX/TATB composite

The elastic properties and binding energy of composite which consists of famous high insensitive explosive TATB (1,3,5-triamino-2,4,6-trinitrobenzene) crystal and the well-known high explosive beta-HMX (cyclotetramethylene tetranitramine) crystal have been simulated by molecular dynamics (MD) and COMPASS force field in NVT and NPT ensemble by DISCOVER model block in the Materials Studio software package. Their elastic coefficients, moduli and Poisson's ratios were calculated at room temperature. The outcomes obtained from NVT and NPT ensemble show similar parallel trend. The composite was also simulated in NVT ensemble at different temperatures. The results show that at the temperature of 245 to 345 K the elastic properties of HMX/TATB composites remain unchanged. When the temperature rises to 395 K, the rigidity decreases and the flexibility increases.