Study On Structure And Properties Of High Density Spherical RDX Crystal

Compared with ordinary RDX,high-density spherical RDX has more regular shape,transparent crystal,fewer internal defects and high crystal density.In order to theoretically study the crystallization process of high-density spherical RDX crystals and the effect of crystal structure on its performance,X-ray single crystal diffraction method,molecular dynamics simulation method based on Materials Studio software and various performance tests methods were used to studied the structure and properties of highly dense spherical RDX crystals in this paper.The main research work of this paper is as follows:(1)The crystal morphology of high-dense spherical RDX and common RDX was characterized by scanning electron microscopy and refractive index matching optical microscopy.The crystal structure of highly dense spherical RDX was analyzed by single crystal diffraction technique,and the configuration and conformation of highly dense spherical RDX molecules were determined.(2)MD simulation of high density spherical RDX prepared by organic solvent recrystallization method.The diffusion coefficients(D)of RDX and cyclohexanone at different temperatures(278K-378K)and the binding energy between RDX and cyclohexanone molecules were simulated and the interaction between RDX and cyclohexanone was investigated.The effect of temperature on the sphericity and particle size distribution of the recrystallized product crystals was analyzed.(3)MD simulation and mechanical properties analysis of different crystal planes of highly compact spherical RDX.The MD simulation calculation of the highly dense spherical RDX crystal supercell and the three different crystal planes of(100),(010),(001)was performed to obtain and compare the cell parameters and mechanical properties of different crystal planes,indicating that the high-density spherical RDX has anisotropic and stable plastic mechanical properties.(4)The density,purity and sphericity of the highly dense spherical RDX were measured by GJB772A-97 method 401.1 density bottle method,liquid chromatography external standard method,dynamic digital acquisition imaging analysis technology and other performance test methods,showing the performance advantages of highly dense spherical RDX crystals.In summary,this article uses X-ray diffraction techniques and a variety of performance tests and other research methods combined with molecular dynamics simulation methods to explore and study the crystal structure and properties of the dense spherical RDX.The further study of the crystallization principle and the relationship between its crystal structure and properties provides a theoretical basis and reference.