Molecular Thermodynamics

The research of the group Molecular Thermodynamics is generally aimed at a systematic development of both simulation algorithms and molecular models to allow for efficient and reliable predictions of thermophysical properties by molecular simulations. In the field of refrigeration, we provide information on new potential blends to enable their modelling by multiparameter Helmholtz equations of state (HEOS). By building dedicated Gaussian‐process surrogate models for mixture HEOS, we enable rapid calculation of thermodynamic properties in system simulations—e.g. for optimal working-fluid selection for specific applications.