abstract
Vapor-liquidequilibrium (VLE) data, essentialfor an accurate design of distillation columns, are not always readilyavailable. This work has systematically assessed the feasibility ofdetermining VLE data based on excess molar enthalpy(h ( E )) results. Twelvecubic Equation of State (cEoS) models combined with eight mixing rulesand the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT)have been assessed. cEoS models are robust and applicable to a significantnumber of solvent families, while the PC-SAFT model is typically appliedfor strongly nonideal systems exhibiting molecular association behavior. VLE predictions based on the Peng-Robinson cEoS withthe 2-parameter Stryjek-Vera-Margules-type mixing rule,one of the best cEoS-mixing rule combinations, was reasonablyaccurate, but less accurate than predictions based on the standardmodified (mod.) UNIFAC (Do) model. This makes the developed h ( E )-cEoS-VLE methodology relevant only for systems whose binaryinteraction parameters in UNIFAC (Do) and VLE dataare not available. For the most nonideal self-associating systemsevaluated, the PC-SAFT model parametrized with experimental h ( E ) data provided isobaric VLE results with similar or even higher accuracy than themod. UNIFAC (Do) model. This indicates the potential of the h ( E )-PC-SAFT-VLE model for accurately predicting VLE data for highly nonideal and associating systems. Therefore, thismethodology can be used as a quick evaluation method for the separationof complex systems, including ionic liquids and deep eutectic solvents,for which the mod. UNIFAC (Do) model does not provide sufficientlyaccurate VLE predictions.
keywords
PERTURBED-CHAIN SAFT; OF-STATE; SELF-ASSOCIATION; BINARY-MIXTURES; HYDROGEN-BOND; THERMODYNAMIC PROPERTIES; ACTIVITY-COEFFICIENTS; MAGNETIC-RESONANCE; PHASE-EQUILIBRIA; UNIQUAC MODELS
subject category
Engineering
authors
Brouwer, T; Crespo, EA; ten Kate, A; Coutinho, JAP; Kersten, SRA; Bargeman, G; Schuur, B
our authors
Emanuel de Almeida Crespo
Collaborator
Projects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
acknowledgements
This has been an ISPT (Institute for Sustainable Process Technology) project (BL-20-07), cofunded by the Topsector Energy by the Dutch Ministry of Economic Affairs and Climate Policy (TEEI314006). This work was also partly developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 and LA/P/0006/2020, financed by national funds through the FCT/MEC (PIDDAC).