Molecular Simulation Studies on the Vapor–Liquid Equilibria of the cis- and trans-HCFO-1233zd and the cis- and trans-HFO-1336mzz

• DOI: 10.1021/acs.jced.5b00286
• Publication Date: 2015-07-22T13:00:49Z
• Authors: Gabriele Raabe
• Keywords: Degree Rankine; Force Field; Working fluid; Organic Rankine Cycle; Vapor–liquid equilibrium

Hydrofluoroolefins (HFO) are considered as the fourth generation of working fluids they exhibit a low Global Warming Potential, though at moment, only few members HFO family commercialized. For most compounds, experimental data for their thermophysical properties rare, which hampers exploration performance in technical applications. In our earlier work [Raabe, G.; Maginn, E. J. Phys. Chem. B 2010, 114, 10133−10142; Raabe, G. 2012, 116, 5744–5751], we have introduced transferable force field fluoropropenes, enables reliable predictions by molecular simulations. this work, apply model simulation studies on VLE hexafluorobutenes cis- and trans-HFO-1336mzz. We additionally present an extension to chlorinated compounds trans-HCFO-1233zd, provide results both isomers. As trans-1233zd cis-1336mzz discussed grade Organic Rankine Cycles (ORC), also compare predicted with those widely used ORC-working fluid R-245fa.