je0c00325_si_001.pdf (90.63 kB)
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-1336yf), and trans-1-Chloro-2,3,3,3-tetrafluoropropene (HCFO-1224yd(E)) from Molecular Simulation
journal contribution
posted on 2020-06-30, 18:03 authored by Gabriele RaabeWe
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. Data 2020, 65, 1234–1242.). 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.