Simultaneous Modeling of Phase Equilibria and Interfacial Properties Using the PCP‐SAFT Model

Abstract

Am Beispiel der Hydroformylierung von Olefinen wurde die Modellierung von temperaturgesteuerten Lösungsmittelsystemen untersucht. Dazu werden Informationen über Flüssig/flüssig-und Gas/flüssig-Gleichgewichte sowie Grenzflächeneigenschaften benötigt. Es konnte gezeigt werden, dass die Perturbed Chain Polar Statistical Associating Fluid Theory (PCP-SAFT) in Kombination mit der Dichtegradiententheorie ein geeignetes Modellierungswerkzeug hierfür ist. Die Beschreibung der unterschiedlichen thermodynamischen Eigenschaften erfolgte mit einheitlichen Parametersätzen. Auch experimentelle Werte, die nicht bei der Parameteranpassung einbezogen wurden, konnten erfolgreich wiedergegeben werden. Somit ist eine zuverlässige Extrapolation auf nicht vermessene thermodynamische Zustände möglich ist.Liquid-liquid-und gas-liquid equilibria data as well as information on interfacial properties are needed to investigate the applicability of thermomorphic solvent systems to the hydroformylation of olefins. The perturbed chain polar statistical associating fluid theory (PCP-SAFT) combined with the density gradient theory was shown to be highly appropriate to calculate these data. Only one set of parameters for each component was necessary to describe the different thermodynamic properties. Thereby, also experimental data which were not involved in parameter fitting were reproduced successfully.That is, the modeling tool can be applied to reliably generate data for experimentally unexplored thermodynamic states.

Gas Solubility Modeling of Ethylene in Semicrystalline Polyethylenes with Different Macromolecular Architectures Based on a Thermomechanics Approach

“…14,15 In the work of van Schilt et al, 20 PC-SAFT 14,15 was used to predict the high-pressure phase behavior of poly(cyclohexene carbonate) and cyclohexane oxide and CO 2 , where a good agreement between experimental and modeling results could be shown. Schafer et al 21 combined the density gradient theory with PCP-SAFT 22 to model the interfacial properties in various vapor−liquid-and liquid−liquid-equilibria. Hassanpouryouzband et al 3 showed the prediction capability of PC-SAFT by investigating the solubility of heavy components in hydrocarbons.…”

“…Tumakaka et al modeled various complex systems, containing associating and polar as well as nonpolar substances with PC-SAFT. , In the work of van Schilt et al, PC-SAFT , was used to predict the high-pressure phase behavior of poly­(cyclohexene carbonate) and cyclohexane oxide and CO 2 , where a good agreement between experimental and modeling results could be shown. Schäfer et al . combined the density gradient theory with PCP-SAFT to model the interfacial properties in various vapor–liquid- and liquid–liquid-equilibria.…”

Application of PC-SAFT and DGT for the Prediction of Self-Assembly

“…This approach requires an excellent description of the LLE and the interfacial tension of systems hydrocarbon + water for hydrocarbons having different carbon numbers. PC-SAFT could already be successfully used within the DGT framework for a large variety of systems. − The agreement of the calculated interfacial tension with the experimental data strongly depends on the agreement of the calculated LLE with the experimental data. The challenges related to the correct modeling of these LLEs were discussed in great detail by Haarmann et al Using a temperature-dependent binary interaction parameter allowed them to correctly describe the mutual solubilities of hydrocarbons and water including the aqueous-solubility minima for hydrocarbons ranging from n -pentane to n -undecane.…”