Prediction of crystal density and explosive performance of high energy density molecules using the modified MSEP scheme

초록

Fast screening to identify a promising high energy density molecule (HEDM) is of significant importance in developing high performance explosives and propellants. Our molecular surface electrostatic potential (MSEP) method applies well to various physicochemical properties of organic and energetic molecules. In order to apply our method in an efficient way, we utilize molecular structures optimized by semi-empirical methods to develop a fast screening approach that is applicable to a large number of HEDM candidates. As a benchmarking test, solid densities, heats of formation, and explosive performances of HEDMs are calculated using the ‘modified MSEP scheme’. In validating this new scheme, the absolute average errors in crystal densities based on our new scheme are a range of 0.041-0.055 g/cc, which serves fairly good input data in estimating accurate explosive performance. The fast screening procedure based on our modified MSEP scheme with the semi-empirical methods provides quite similar results to the original MSEP scheme in various aspects of explosive performance.