Meier, Karsten

In the project H2MIXPROP, highly accurate data for several thermophysical properties of gaseous mixtures containing molecular hydrogen are obtained by state-of-the-art theoretical approaches and experimental methods. Such data are required for many technical applications in the transition of the energy supply system to renewable energy sources, in which hydrogen is expected to play a prominent role. This contribution describes theoretical results for cross second virial coefficients of several binary mixtures, the development and validation of a path integral Monte Carlo code for the simulation of quantum gases, and the current status of the experimental tasks.

Ten different thermodynamic properties of the noble gas argon in the liquid and supercritical regions were obtained from semiclassical Monte Carlo simulations in the isothermal-isobaric ensemble using ab initio potentials for the two-body and nonadditive three-body interactions. Our results for the density and speed of sound agree with the most accurate experimental data for argon almost within the uncertainty of these data, a level of agreement unprecedented for many-particle simulations. This demonstrates the high predictive but yet unexploited power of ab initio potentials in the field of molecular modeling and simulation for thermodynamic properties of fluids.