Force fields for R1336mzz(Z), R1336mzz(E), R1233zd(E) and solvation in pentaerythritol tetrapentanoate (PEC5) lubricant.

Low global warming potential refrigerants are playing major role regarding challenges that face the safety of environment. In this work, force field parameters were developed for cis-1,1,1,4,4,4-hexafluoro-2-butene (R1336mzz(Z)), trans-1,1,1,4,4,4-hexafluoro-2-butene (R1336mzz(E)), and trans-1‑chloro-3,3,3-trifluoro-1-propene (R1233zd(E)) based on high-level DFT calculations. The model parameters were tested to predict thermal conductivity, liquid density, dipole moment, and dielectric constant of the refrigerants, which were further compared against reference data. Molecular interaction studies showed that no strong interaction is exist between R1233zd(E) and pentaerythritol tetrapentanoate (PEC5). Also, the DFT calculations of the optimized structures were used for COSMO sigma-profile generations and solubility or vapor-liquid equilibrium (VLE) predictions.