DEVELOPMENT OF COMPUTER CODE FOR QUALITATIVE PREDICTION OF HEAT OF FORMATION OF HIGH ENERGETIC MATERIALS Part I

摘要

A computer code has been developed to predict heat of formation based on two methodologies. In first methodology, the logic of Stine and Kramer method of predicting heat of formation has been used and extended to terminal functional groups such as -OH, -NH, -NH_2, -NO_2, -H and C=O. In the second methodology, a new equation for heat of formation has been derived by merging the equations of Stine et al and Rothsetien et al, which are being used for the theoretical prediction of velocity of detonation. The linear regression coefficient R~2 = 0.9387 and 0.8358 are obtained for heat of formation predicted by this code and compared with those reported in literature, using methodology I and II respectively This new technique of predicting heat of formation from elemental composition of HEM's has been successfully appended in a windows based user-friendly software code named LOTUSES (Linear Output Thermodynamic User-friendly Software for Energetic Systems) developed by our team. The LOTUSES code also simultaneously predicts properties such as molecular weight, oxygen balance, velocity of detonation, C-J pressure, density, heat of explosion, relative strength of an explosive in comparison to 2,4,6-trinitro toluene (TNT) as well as the possible explosive decomposition products after explosion, volume of explosion products and air blast effects has been reported recently by authors. The predicted heat of formation by LOTUSES can be stored in various formats such as .txt, .html, .doc, .pdf and can be saved either in hard disk or even in floppy diskettes/compact diskette. The predicted output can also be copied into RAM, which can be pasted in other softwares such as microsoft word/powerpoint etc., Also output of the predicted heat of formation can be heard/listen from speakers attached to the PC through multimedia sound card.