화학공학소재연구정보센터
Journal of Chemical and Engineering Data, Vol.65, No.3, 1234-1242, 2020
Parameterization Approach for a Systematic Extension of the Hydrofluoroolefin Force Field to Fluorinated Butenes and Hydrochlorofluoroolefin Compounds
We here present a correlation to estimate the required Lennard-Jones (LJ) parameters for the modeling of the fluorine atom type in our force field for hydrofluoroolefins (HFOs). This shall enable a consistent parametrization for HFO compounds with any number of bonded fluorine atoms. Additionally, we provide new LJ parameters for the chlorine atom type, optimized by fine-tuning agreement with recent experimental data for the hydrochlorofluoroolefins (HCFOs) trans-1-chloro-3,3,3-trifluoropropene (HCFO-1233zd(E)) and 2-chloro-3,3,3-trifluoropropene (HCFO-1233xf). Both the introduced correlation and the reoptimized chlorine parameter shall form the basis for a systematic extension of the HFO force field-originally developed for fluorinated propenes-to fluorinated butenes and HCFO compounds. The parametrization approach is tested by Gibbs Ensemble Monte Carlo simulations on the vapor-liquid equilibria of 3,3,3-trifluoro-1-propene (HFO-1243zf), cis- and trans-1,1,1,4,4,4-hexafluorobutene (HFO-1336mzz(Z/E)), HCFO-1233zd(E), HCFO-1233xf, and cis1-chloro-2,3,3,3-tetrafluoropropene (HCFO-1224yd(Z)). We here provide simulation results for the vapor pressures, saturated densities, and heats of vaporization of these compounds, as well as estimates for their critical properties and normal boiling points in comparison with reference data.