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• W2967807680 abstract "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 cis-1-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." @default.
• W2967807680 created "2019-08-22" @default.
• W2967807680 creator A5012444623 @default.
• W2967807680 date "2019-08-14" @default.
• W2967807680 modified "2023-10-16" @default.
• W2967807680 title "Parameterization Approach for a Systematic Extension of the Hydrofluoroolefin Force Field to Fluorinated Butenes and Hydrochlorofluoroolefin Compounds" @default.
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• W2967807680 doi "https://doi.org/10.1021/acs.jced.9b00588" @default.
• W2967807680 hasPublicationYear "2019" @default.
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