Rdx And Its Defects In Crystals And Their Md Simulations Based Pbxs

Highly explosive RDX is a typical six-membered heterocyclic nitroamine-It is widely used as a compound explosive with good comprehensive property. Molecular dynamics simulations were employed to investigate RDX crystals and RDX-based PBXs using NPT ensemble with COMPASS force field.First of all, molecular dynamics (MD) simulations of the supercell 2×2×3RDX crystal of (100), (010) and (001) the three different sections, obtain the mechanical properties in the different facets, and then probe the mechanical properties change in the different facets.the MD simulation and analysis of the mechanical properties of different facets, including elasticity, tensile modulus, Poisson's ratio, bulk modulus and shear modulus.showing that RDX is anisotropic.Secondly, MD simulation of RDX (100) crystal and its different types of defects (dislocations, vacancies and doped) crystals, discussing the mechanical properties and RDX trigger bond N-NO2 length distribution of different types of defects crystal, Defects have a certain influence on the mechanical properties of the crystal, at the same time making the sensitivity increasing, and is not conducive to crystal stability, finding that the largest N-NO2 bond length has parallel to the homologous relationship between the relative size of its sensitivity. But added polymer will help reduce the sensitivity of crystal, and is conducive to stability of the crystal. Adding polymer F2311 has a certain influence to crystal defects. But adding the polymer does not change binding energy significantly of perfect crystal and defect crystal, indicating defects seldom change the interaction energy of the RDX crystal and the polymer.Finally, MD simulation, respectively, studied the influence of different polymer F2311 concentration and different temperatures on the structure and properties of RDX Obtaining polymer F2311 concentration followed by 4.22%,8.11%,11.67%,15.00% and 22.7% of RDX/F2311 of the mechanical properties,binding energy,triggering bonds and cohesive energy density. Also study the temperature at 195K,245K,295K, 345K and 395K temperature of the five temperatures to influence to RDX/F2311, analysis of the temperature to influence on the performance of the RDX/F2311-Found that with increasing temperature, the biggest trigger Bond N-NO2 length of RDX increases, the interaction energy of N-N and the cohesive energy density under certain conditions to determine the sensitivity of the relative size.In summary, the method of molecular dynamics have been applied to investigate the structure and performance of RDX-based PBXs, Especially for a variety of RDX crystal defects and crystal defects RDX/F2311, having a certain degree of innovation and rich the simulation studies. This work is both theoretical and practical significance in this field.