Molecular modeling for liquid high energy molecules

초록

Since most of high energy molecules (HEMs) are solid, we have mainly focused on predicting performance and safety nature on the solid HEMs accurately. Our standard procedure to predict explosive performance and impact sensitivity, ADD Method-1, has been applied on various solid HEMs, and has been found that it provided reasonably accurate results. Since many interesting HEMs and relevant additive materials, particularly energetic binders and plasticizers, are existed as liquid, we extended our prediction scope to liquid molecules. In order to apply ADD Method-1 to liquid HEMs, heats of vaporization and liquid densities should be estimated in a reasonable fashion. Our QSPR results on heats of vaporization and liquid densities regarding liquid HEMs will be presented.