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Prediction of Crystal Density and Explosive Performance of High‐Energy‐Density Molecules Using the Modified MSEP Scheme
Author(s) -
Kim Chan Kyung,
Cho Soo Gyeong,
Li Jun,
Park ByungHo,
Kim Chang Kon
Publication year - 2016
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.10928
Subject(s) - explosive material , propellant , scheme (mathematics) , crystal (programming language) , molecule , benchmarking , energy density , computer science , materials science , biological system , aerospace engineering , chemistry , physics , mathematics , engineering physics , engineering , mathematical analysis , organic chemistry , marketing , business , biology , programming language
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.