Development of force field models for alternative refrigerants based on fluoropropenes, including HFO-1234yf

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The European Union (EU) legislation 2006/40/EC bans from January 2011 on the cooperative marketing of new car types that use refrigerants with a Global Warming Potentials (GWP) higher than 150 in their heating ventilation and air conditioning systems (HVAC). Thus, the phase-out of the presently used tetrafluoroethane refrigerant R134a necessitates the adoption of alternative refrigerants. The 2,3,3,3-tetrafluoro-1- propene (HFO-1234yf) is currently regarded as promising alternative refrigerant, but the lack of experimental data on its thermophysical properties hampers studies on its performance in HVAC systems or in other technical applications. The project intends to provide a transferable force field for fluorinated propenes, and especially for the 2,3,3,3-tetrafluoro-1-propene (HFO-1234yf). This molecular model shall enable reliable prediction for the thermophysical properties of this new class of alternative refrigerants by molecular simulation studies, for instance on their phase behaviour or transport properties, to complement experimental data. With this, it shall provide the crucial information for investigating the performance of these refrigerants compared to other potential refrigerants, such as CO2.