The previous work on measurement of physical properties is intensive, but it is impossible to cover all the potential experimental conditions, composition ranges and mixtures of interest for industry. Thus, it is of paramount importance to have available suitable and accurate models that allow predicting, or at least calculating from a reduced set of data, the physical properties at other different conditions and/or mixtures.
Extrapolation of any physical property out from the range of data measured experimentally is critical for the design of new separation problems or the optimization of a given process for new operation conditions. Our Group is working with thermodynamic models well established in the literature, such as NRTL or UNIQUAC, while proposing modifications to these models in order to account for these new type of solvents. In the last years the Group has also included equations of state (EoS) for the modeling of phase equilibria and physical properties, namely EoS based on the association theories such as CPA (in collaboration with Prof. G.M. Kontogeorgis, DTU, Denmark) or PC-SAFT (in collaboration with Prof. G. Sadowski, TUDortmund, Germany).

Calculation of partition coefficients using molecular dynamics simulations