Prediction of crystal densities of high energy density molecules

초록

The performance and sensitivity of high energy density molecules (HEDMs) are two of the most important characteristics in developing new promising HEDMs. Although there appear some difficulties in predicting the sensitivity quite accurately, the performance is well estimated by using thermochemical packages such as Cheetah 2.0 or EXPLO5, which requires an accurate value in crystal density as an input. Our molecular surface electrostatic potential (MSEP) method applied well to various physicochemical properties of organic and energetic molecules.[1] In this work, we continued our efforts to develop a fast screening approach that could be applicable to a large number of candidate molecules for HEDM. As a benchmarking test, solid densities of HEDMs[2] were examined using the ‘modified MSEP scheme’. Our new scheme utilized the molecular structure optimized by the semi-empirical method, which has a great advantage in computational efforts. Validation of this scheme was discussed in terms of QSPR performance and structural variations