Multi-angle Bond Strength Simulation And Design Of Heat-resistant Energetic Material Molecules

In this paper,the common heat-resistant explosives are simulated and calculated to generate enthalpy,density,detonation parameters and other data,and the new calculation and comparison method of the strength of intramolecular bonds is used to study the intramolecular bond strength law of heat-resistant explosives,download the crystal structure of these heat-resistant explosives,use crystal explor to simulate the crystal structure,compare the prediction results,and explore the law of crystal direction.The specific research content is as follows:(1)This section counts the performance parameters of heat-resistant explosives,and 69 heat-resistant energetic molecules are classified according to the molecular structure law of heat-resistant explosives,and the detonation parameters of common heat-resistant explosives are simulated.The selected heat-resistant explosives were composed under gaussianview,and the opt-freq structure optimization and frequency calculation of the molecules were first performed at the level of B3LYP/6-31g~*calculation module using gaussian09,and then after frequency vibration analysis,it was found that all the optimized structures had no imaginary frequency,which proved that the optimized structures were at a very small point on the potential energy surface,and the stable configuration of the molecular structure was obtained.Then,under the B2PLYPD3/def2-TZVPP module,a single point energy is calculated,and the enthalpy of formation is calculated by the definition method.The Multiwfn program was used to statistically analyze the electrostatic potential of the obtained structure,and finally the electrostatic potential distribution and electrostatic potential parameters of compound molecules could be obtained,and the enthalpy of sublimation and density were obtained.Combined with the empirical formula of performance calculation,the performance prediction is carried out,and the actual parameters are compared to provide data support for the simulation research of heat-resistant energy-bearing materials.(2)Simulation analysis of intramolecular bond strength of common heat-resistant explosives.Using the result file of structural optimization of molecules at the level of B3LYP/6-31g~* calculation module,common intramolecular bond strength judgment methods: Laplace bond level,bond length,vibration frequency and flexible force constant of the new method were used to simulate and calculate the molecular bond strength of the selected heat-resistant explosives,compare the bond strength and existing bond energy data obtained by each method,verify the feasibility of the flexible force constant in molecular simulation of energetic materials,and obtain relatively reliable bond strength ordering and regularity.(3)Crystal simulation of common heat-resistant explosives was carried out to obtain weak interaction data between molecules.Hirshfeld surface analysis was done using crystal explorer software to visually display the distribution of weak interactions such as hydrogen bonds between molecules,and summarize the contribution degree and law of weak interactions in the molecular design of heat-resistant explosives according to the fingerprint and the proportion of contribution to surface area.(4)According to the laws and design principles of energetic material molecules in terms of enthalpy of formation,oxygen balance,bond strength,etc.,new heat-resistant explosive molecules are designed.different groups are matched on the parent ring to construct heat-resistant explosive molecules with novel structures to realize theoretical high-energy heat-resistant energy-containing materials,and the above methods are used to simulate and calculate the parameters of the designed molecules to verify the design ideas.