Predicting method for high-pressure behavior of high-energy ionic salt

Abstract

The invention discloses a predicting method for high-pressure behavior of high-energy ionic salt. Structures and performances of high-energy ionic salt under different pressures are simulated and computed by combining the density functional theory (DFT) for dispersion correction with a molecular mechanics method (MM), a molecular dynamics method and the like (MD), and accordingly prediction of high-pressure behaviors of the high-energy ionic salt is realized. The predicting method has the advantages that a predicting method for the structures and the performances of a brand new material under extreme conditions is provided, simple, fast and easy computation is realized, the high-pressure behaviors can be predicted, experimental results can be verified and analyzed, further design of novel high-energy ionic salt is benefited, experiment risks are reduced, environmental pollution is reduced, and manpower and material resources are saved.

Description

technical field [0001] The invention relates to a method for predicting the high-pressure behavior of high-energy ion salts, which belongs to the cross field of energetic materials and quantum chemistry. Background technique [0002] With the intensification of international competition, higher requirements are put forward for the performance of energetic materials, and high-energy ion salts emerge as the times require. For example ammonium dinitramide (ADN, NH 4 N(NO 2 ) 2 ) its density is 1.801g / cm 3 (mass fraction 99%), the decomposition temperature is 187.74°C, the oxygen balance is as high as 25.8%, the heat of formation is -143KJ / mol, the detonation velocity is about 8100m / s, and the specific impulse is 2600N s / kg 3 . It has the characteristics of high energy, low sensitivity, chlorine-free, and low characteristic signal. It is considered to be the most likely substance to replace ammonium perchlorate (AP), and has great application prospects. [0003] Most energ...

AI Technical Summary

Problems solved by technology

[0004] However, the high-pressure behavior of energetic materials requires complex and expensive instruments, and there are great dangers in the experimental operation and detection process, so the high-pressure behavior of most high-energy ion salts is still unknown

Images