Software for predicting explosive properties of chemicals
MEPS is a software developed by LMC for predicting explosive properties of chemicals in cooperation with Merck. It consists of three layers:
- The first one addresses presence of chemical groups known as "explosophores" which are necessary but not sufficient condition for bringing explosion. This layer defines the structural domain of model.
- The second layer addresses thermodynamics of the process and includes simulation of decomposition products, enthalpy of the decomposition reaction and volume of released gases (V). They are used to calculate Power index (PI) - a parameter used for classification of chemicals as explosive or non-explosive.
- The third layer addresses kinetics of the process and discriminates chemicals which can explode with less amount of external energy (sensitive chemicals) as compared to the chemicals which need much more energy to explode (non-sensitive).
Deriving the model and its validation are based on experimental data for heat of formation, heat of explosion, V and IS as found in the literature. The model correctly discriminates explosive from non-explosive substances considering decomposition energy for PI.
C. Kuseva, V. Marinov, T. Pavlov, T. Petkov, A. Chapkanov, D. Dimitrova, T. Wombacher, S. Mullen-Hinkle, W. Zhu, M. Siebold, O. Mekenyan, Predicting explosive properties of chemicals accounting for thermodynamic and kinetic factors. Comp. Toxicol. J., 2022, Vol. 23, 100230, ISSN 2468-1113.