Interfacial Properties of Tetrahydrofuran and Carbon Dioxide Mixture from Computer Simulation

Abstract

We determined the interfacial properties of the tetrahydrofuran + carbon dioxide (THF + CO2) binary mixture from direct simulation of the vapor–liquid interface. We consider two different models of THF based on the transferable parameters for phase equilibria-united atom (TraPPE-UA) version approach. In the first case, we use the original (flexible) TraPPE-UA model force field for the ether [J. Phys. Chem. B 2012, 115, 11234]. The second model is a planar, rigid, and approximated TraPPE-UA model recently proposed by us [J. Chem. Phys. 2016, 144, 144702]. It is demonstrated that the sophisticated flexible model does not have an overall advantage in comparison with the simplified planar model. Indeed, both models are able to predict the phase behavior and interfacial tension of pure THF with high accuracy in a wide range of temperatures and pressures. It is noticed that the planar model is faster for simulation because the internal degrees of freedom are frozen (neither bending nor torsional intramolecular ...