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Showing 1 to 6 of 6 for “"COSMO-RS"”.
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A computational approach to solvent selection for biphasic reaction systems
… have manifold influence on catalytic parameters such as activity, selectivity, and stability, but also on maximum conversion or yield. To optimize such biphasic reactions, conversion and yield constitute concise targets of practical relevance for a rational solvent screening which requires …
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Evaluation und Erweiterung thermodynamischer Modelle zur Vorhersage von Wirkstofflöslichkeiten
… Aktivitätskoeffizienten werden sieben verschiedene Modelle eingesetzt (ideale Mischung, Hansen-Löslichkeitsmodell, UNIFAC, Mod. UNIFAC (Do), COSMO-RS(Ol), NRTL-SAC, Pharma Mod. UNIFAC). Die Anzahl an berechenbaren Löslichkeitsdaten hängt aufgrund modellspezifischer Parameter vom …
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Developing predictive tools for solvent effects on thermodynamics and kinetics
… of temperature. Various quantum chemistry and COSMO-RS levels of theory are compared to identify an efficient and reliable computational workflow for the calculation of liquid phase rate constants. After establishing the optimal workflow, large-scale COSMO-RS calculations are performed and a …
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Erweiterung der Gruppenbeitragsmethode Modified UNIFAC (Dortmund)zur Beschreibung und Vorhersage von Systemen mit ionischen Flüssigkeiten
… Modified UNIFAC (Do)-Modell zeigt bei der Vorhersage von binären und ternären Mischungen eine gute Übereinstimmung. Die vorhergesagten Ergebnisse der Gruppenbeitragsmethode wurden zusätzlich mit dem COSMO-RS (Ol) Modell verglichen.
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Predicting Phase Equilibria Using COSMO-Based Thermodynamic Models and the VT-2004 Sigma-Profile
… such as the conductor-like screening model (COSMO), provide a good alternative to traditional group-contribution methods for predicting thermodynamic phase behavior. Two COSMO-based thermodynamic models are COSMO-RS (real solvents) and COSMO-SAC (segment activity coefficient). The main …
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The Development of Energy Efficient Wastewater Treatment: Electrochemical Oxidation and PFACs liquid-liquid Extraction
… optimized extraction condition is investigated. COSMO-RS, a quantum chemistry-based equilibrium thermodynamics method, is used to screen the ILs for high extraction efficiency. In conclusion, the mass transfer is improved by using the porous anode and multiple-layer wire mesh anodes structure. …