Fraunhofer Institute for Chemical Technology
Thermochemical database and the ICT Thermodynamic Code
The ICT Thermodynamic Code enables the calculation of the performance of rocket propellants, propellant powders and explosives, and the optimization of combustion processes. The calculation of the heat of explosion is of particular interest, as high temperatures and/or erosive reaction products make it difficult to conduct experimental measurements using a calorimetric bomb. The database of thermochemical values is updated regularly, and contains information concerning over 14,000 substances.
Thermodynamic calculation of energetic substances
Beside being used to identify the performance parameters of gun and rocket propellants, the calculation of chemical equilibria can also be used more generally in the evaluation of different combustion and reaction processes with regard to temperature, pressure and product formation. In order to perform such calculations, the minimum information required is the molecular formula and enthalpy of formation of the substances involved. The reliability of thermodynamic calculations depends primarily on the accuracy of the data used. For this reason the Fraunhofer ICT has developed two products: a database of thermochemical values, which contains the necessary data for thermodynamic calculations, and a computing code for thermodynamic calculations.
ICT database of thermochemical values
Beside energetic substances the database also contains the data of numerous other chemical substances. It is therefore universally applicable. The following data are stored: molecular formula, structure formula, state of aggregation, names, molecular weight, oxygen balance, density, melting point, boiling point, enthalpy of formation, energy of formation, heat of combustion and references.
ICT Thermodynamic Code (ICT-Code)
The ICT-Code enables the performance of rocket and gun propellants to be evaluated, and also the optimization of various combustion processes with regard to temperature, pressure and product formation. Thermochemical and thermodynamic parameters of combustion reactions, such as those occurring in combustion engines or other reactions, can be calculated for constant pressure and for constant volume conditions. The calculation of the heat of explosion is of special interest, as high temperatures and/or erosive reaction products make experimental measurements using a calorimetric bomb difficult. Finally, the code can be used to determine the parameters of gas detonations, including pressure, temperature and detonation velocity.