Ab initio calculations of thermophysical properties of gaseous and super critical fluids over a wide range of temperature and density

• Applicant: Dr. Eckard Bich
• Subject Area: Technical Thermodynamics
• Term: from 2010 to 2015
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 182894921

Thermophysical properties of scientifically and industrially important fluids are to be calculated with high accuracy in the gaseous and supercritical region on the basis of ab initio potentials. The fluids to be investigated are ethylene oxide, nitrous oxide, hydrogen sulfide and methane. The second to seventh virial coefficients are to be determined using efficient Monte Carlo methods. In addition, the transport properties at low densities are to be calculated utilizing the kinetic theory of gases. The required highly accurate potential functions for the pair interactions are available for methane and hydrogen sulfide. For ethylene oxide and nitrous oxide they are to be computed on the basis of quantum-chemical ab initio methods. The third to seventh virial coefficients are affected by nonadditive many-body interactions, which are to be considered in the form of nonadditive three-body potentials. These potentials have to be calculated for all four substances using ab initio methods. The calculated values of the thermophysical properties should be of very high accuracy which can otherwise only be achieved with the best experimental methods.

• DFG Programme: Research Grants
• Participating Person: Professor Dr.-Ing. Egon Hassel