Evaluation of Computerized Techniques for Predicting Chemical Reactivity and Stability.

摘要

The purpose of this research project was to evaluate and optimize existing computer programs based on classical thermodynamics in regard to their ability to predict chemical reactivity, stability, and cargo compatibility in ship-board situations where unusual combinations might exist. Numerous calculated thermodynamic and experimental parameters were evaluated for their ability to predict the stability (self-reactivity) and reactivity (with other chemicals) of chemical substances. Also, thermodynamic prediction of toxic combustion products was accomplished for 20 bulk-transported chemicals under varying conditions. It was concluded that the relationship between the parameters considered and chemical stability and reactivity is too obtuse for conventional statistical analysis. Subsequently, pattern recognition techniques were employed and 11 of the more promising parameters were evaluated. It was concluded that thermodynamic prediction of toxic combustion products offered greater utility in assessing the hazard of burning chemicals than present consensus rating systems (USCG(NAS-NRC) and NFPA), and a few experimental evaluations would be desirable to confirm the validity of the thermodynamic approach.