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Prediction of free excess enthalpy and excess enthalpy of nonelectrolyte mixtures with the modified TASQUAC model

Vorhersage von freier Exzessenthalpie und Exzessenthalpie von Nichtelektrolytmischungen mit Hilfe des modifizierten TASQUAC-Modells

  • Anorganische Und Physikalische Chemie
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Summary

Using the known models for liquid mixtures (NRTL, UNIQUAC,...), the excess free enthalpy and the heats of mixing cannot be calculated simultaneously in good agreement with experimental data using only two parameters (or three for NRTL) per temperature and binary system. The excess enthalpy can be estimated only qualitatively but not quantitatively. There is also much doubt about the sign of the predictedH E data if the absolute value ofH E is small [1]. In this work, we examined the possibilities of modified TASQUAC in simultaneous prediction ofVLE andH E data and the thermodynamic consistency of experimental data.

Zusammenfassung

Mit Hilfe der bekannten Modelle für flüssige Mischungen (NRTL, UNIQUAC,...) können die freie Exzeßenthalpie und die Mischungswärme nicht gleichzeitig in guter Übereinstimmung mit experimentellen Daten berechnet werden. Die Exzeßenthalpie kann, ausgehend von Parametern, die ausVLE-Daten erhalten wurden, nur qualitativ, nicht quantitativ beschrieben werden. Weiterhin ist das berechnete Vorzeichen der Mischungswärme bei betraglich kleinen Werten der Exzeßenthalpie unsicher [1]. In dieser Arbeit werden die Möglichkeiten des modifizierten TASQUAC-Modells zur simultanen Beschreibung vonVLE- undH E-Daten untersucht sowie die thermodynamische Konsistenz der verwendeten Daten überprüft.

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  1. Institut für Physikalische und Theoretische Chemie der Technischen Universität Carolo-Wilhelmina, D-38092, Braunschweig, Federal Republic of Germany

    B. Schäfer & R. Lacmann

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Schäfer, B., Lacmann, R. Prediction of free excess enthalpy and excess enthalpy of nonelectrolyte mixtures with the modified TASQUAC model. Monatsh Chem 126, 35–49 (1995). https://doi.org/10.1007/BF00811755

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