Journal
FLUID PHASE EQUILIBRIA
Volume 518, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.fluid.2020.112583
Keywords
Interfacial properties; Cyclohexane + CO2; Experiment; Molecular dynamics; Density gradient theory
Funding
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program [694807 ENRICO]
- Boltzmann-Zuse Society of Computational Molecular Engineering (BZS)
- ELWE supercomputer at Regional University Computing Center Kaiserslautern (RHRK) under the grant TUK-MTD
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Properties of the vapor-liquid interface of the binary mixture cyclohexane + CO2 as well as for the two pure substances are reported. The data were obtained from pendant drop experiments (Exp), molecular dynamics (MD) simulation, and density gradient theory (DGT) in combination with the PCP-SAFT equation of state. The following interfacial properties were studied: surface tension (Exp, MD, DGT), relative adsorption (Exp, MD, DGT), enrichment (MD, DGT), and interfacial thickness (MD, DGT). The measurements were carried out at temperatures between 303.15 K and 373.15 K and pressures up to 6 MPa. Furthermore, bulk VLE properties were computed by MD and PCP-SAFT and compared to experimental data from the literature. Data from experiment, MD, and DGT were found to be in good agreement throughout. (C) 2020 Elsevier B.V. All rights reserved.
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