Thermal Expansion of Explosive Molecular Crystals: Anisotropy and Molecular Stacking

摘要: Molecular dynamics simulations of three typical explosive crystals, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 1,1-diamino-2,2dinitroethene (FOX-7) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), were carried out under NPT ensemble selected force field. The equilibrium structures at elevated temperatures obtained, which show that the stacking behaviour molecules does not change with temperature. coefficient thermal expansion (CTE) values calculated by linear fitting methods, results CTE are close to experimental anisotropic. total energies cells expanding along each single crystallographic axis periodic density functional theory method, indicating energy rates anisotropic, correlation equations vs. established. essence anisotropy crystal’s was compared elucidated.