Prediction of Crystal Density and Explosive Performance of High-Energy-Density Molecules Using the Modified MSEP Scheme

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 semiempirical 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 in a range 0.064-0.078 g/cc, which serves as input data in estimating the explosive performance using Cheetah or EXPLO5 package. The fast screening procedure based on our mMSEP (AM1) scheme provides somewhat worse results than the original MSEP scheme in various aspects of the explosive's performance.