Purely Predictive Vapor-Liquid Equilibrium Properties of 3,3,4,4,4-Pentafluoro-1-butene (HFO-1345fz), 2,3,3,4,4,4-Hexafluoro-1-butene (HFO-1336y0, and trans-1-Chloro-2,3,3,3-tetrafluoropropene (HCFO-1224yd(E)) from Molecular Simulation

摘要

We previously introduced a correlation to estimate the Lennard-Jones (LJ) parameters for the modeling of the fluorine atom type in our force field for hydrofluoroolefins (HFO) with a varying number of bonded fluorine atoms and additionally new LJ parameters for the chlorine atom type (Raabe, G. J. Chem. Eng. Data2020, 65, 12341242.). On the basis of this new modeling approach for the intermolecular interactions, we here present purely predictive molecular simulation results for fluorinated butenes 3,3,4,4,4-pentafluoro-1-butene (HFO-1345fz) and 2,3,3,4,4,4-hexafluoro-1-butene (HFO-1336yf) and for chlorinated compound trans-1-chloro-2,3,3,3-tetrafluoropropene (HCFO-1224yd(E)). For this purpose, parameters for newly occurring intramolecular force field terms in these compounds were also derived. To allow for a reproduction of the complex torsion profiles for dihedrals in the butene compounds, a different functional form as used so far is introduced here to model the torsion potential term. We provide molecular simulation results for the vapor pressures, saturated densities, and heats of vaporization of these compounds as well as estimates of their critical properties and normal boiling points. The simulation results are then used to derive parameters for the modeling of these compounds by the PC-SAFT equation of state.