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

• Published in: Bulletin of the Korean Chemical Society Vol. 37; no. 10; pp. 1683 - 1689
• Main Authors: Kim, Chan Kyung, Cho, Soo Gyeong, Li, Jun, Park, Byung-Ho, Kim, Chang Kon
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley-VCH Verlag GmbH & Co. KGaA 01.10.2016; Wiley‐VCH Verlag GmbH & Co. KGaA; 대한화학회
• Subjects: Explosive performance; Heats of formation; High-energy-density molecule; Modified molecular surface electrostatic potential scheme; Semiempirical method; Solid density; 화학
• ISSN: 1229-5949; 0253-2964; 1229-5949
• DOI: 10.1002/bkcs.10928

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.