Sprungmarken

Servicenavigation

Hauptnavigation

Sie sind hier:

Hauptinhalt

ePC-SAFT Add-In

The Microsoft® Office Excel Add-In ‘ePC-SAFT 1.0’ is a thermodynamic tool that predicts the (generic) activity coefficients of components in a multi-component mixture at a user-defined temperature and at ambient pressure using the ePC-SAFT equation of state.

Installation:

The Excel Add-In ‘ePC-SAFT 1.0’ will be installed via a file ‘setup.exe’ on Microsoft®Windows-based computers. The setup.exe file will be provided free of charge after a license agreement (download here) was signed and sent electronically to Prof. Gabriele Sadowski (). Afterwards, you will receive an email with a zip.file containing the setup.exe and the manual for the program, which requires the Adobe® Acrobat Reader.

Applications:

The generic activity coefficient refers to the reference state “pure component”. That is, it equals unity for the pure component. Based on this definition, the calculated activity coefficients are applicable for

  1. calculating the chemical potential µiL of any component i in the liquid phase L at given mole fraction xi and temperature T [K]:
                                  Eq. 1
  2. calculating the solubility xiL of component i with melting enthalpy (Δh0iSL) and melting temperature (T0iSL), see e.g. refs. [H11, C13, L16, Pa14, Pr14, R09]:
                 Eq. 2
  3. calculating vapor-liquid equilibria using the gamma-phi approach for given vapor pressures p0iLV of the pure components i, see e.g. ref. [H12]:
                                  Eq. 3
  4. calculating thermodynamic equilibrium constants for biochemical reactions based on experimental equilibrium composition Kx in the liquid phase, see e.g. refs. [H16, L17a, V17]:
                                  Eq. 4
  5. calculating activity-based kinetic constants KaM for biochemical reactions based on experimental concentration-based kinetic constants KM in the liquid phase, see e.g. refs. [L17a, L17b, P17]:
                                Eq. 5

Further information:

  1. The generic activity coefficient calculated using ‘ePC-SAFT 1.0’ is a mole-fraction based property. Conversion to other concentration scales is not part of the software.
  2. All results are predictions if the binary interaction parameter ki,j between two components (i and j) equals zero. These predictions are not validated by experiments.
  3. A value of an activity coefficient for ionic components is physically not meaningful as the reference state “pure ion” does not exist. Thus, the generic activity coefficient for ions is not calculated.

References:

[C13] J. Cassens, A. Prudic, F. Ruether, and G. Sadowski, "Solubility of Pharmaceuticals and Their Salts As a Function of pH," Industrial & Engineering Chemistry Research, vol. 52, pp. 2721-2731, 2013.
[H11] C. Held, L. F. Cameretti, and G. Sadowski, "Measuring and Modeling Activity Coefficients in Aqueous Amino-Acid Solutions," Industrial & Engineering Chemistry Research, vol. 50, pp. 131-141, 2011.
[H12] C. Held, A. Prinz, V. Wallmeyer, G. Sadowski, "Measuring and modeling alcohol/salt systems”, Chemical Engineering Science, vol. 68, pp. 328-339, 2012.
[H13] C. Held, G. Sadowski, A. Carneiro, O. Rodríguez, and E. A. Macedo, "Modeling Thermodynamic Properties of Aqueous Single-Solute and Multi-Solute Sugar Solutions with PC-SAFT," AIChE Journal, vol. 59, pp. 4794-4805, 2013.
[H14] C. Held, T. Reschke, S. Mohammad, A. Luza, and G. Sadowski, "ePC-SAFT revised," Chemical Engineering Research and Design, vol. 92, pp. 2884-2897, 2014.
[H16] C. Held, G. Sadowski “Thermodynamics of Bioreactions” Annual Review of Chemical and Biomolecular Engineering, vol. 7, pp. 395-414, 2016.
[L16] L. Lange, K. Lehmkemper, and G. Sadowski, "Predicting the Aqueous Solubility of Pharmaceutical Cocrystals As a Function of pH and Temperature," Crystal Growth & Design, vol. 16, pp. 2726-2740, 2016.
[L17a] M. Lemberg, R. Schomäcker, G. Sadowski, “Thermodynamic prediction of the solvent effect on a transesterification reaction”, Chemical Engineering Science, vol. 176 , pp. 264–269, 2018.
[L17b] M. Lemberg, G. Sadowski, “Predicting the Solvent Effect on Esterification Kinetics”, ChemPhysChem, 2018. DOI: 10.1002/cphc.201700507.
[P17] J. Pleiss, "Thermodynamic Activity-Based Interpretation of Enzyme Kinetics." Trends in Biotechnology, vol. 35, pp. 379-382, 2017.
[Pa14] R. Paus, Y. Ji, F. Braak, and G. Sadowski, "Dissolution of Crystalline Pharmaceuticals: Experimental Investigation and Thermodynamic Modeling," Industrial & Engineering Chemistry Research, vol. 54, pp. 731-742, 2014.
[Pr14] A. Prudic, Y. Ji, and G. Sadowski, "Thermodynamic Phase Behavior of API/Polymer Solid Dispersions," Molecular Pharmaceutics, vol. 11, pp. 2294-304, 2014.
[R09] F. Ruether and G. Sadowski, "Modeling the Solubility of Pharmaceuticals in Pure Solvents and Solvent Mixtures for Drug Process Design," Journal of Pharmaceutical Sciences, vol. 98, pp. 4205-15, 2009.
[V17] M. Voges, F. Fischer, M. Neuhaus, G. Sadowski, C. Held: “Measuring and Predicting Thermodynamic Limitation of an Alcohol Dehydrogenase Reaction” Industrial & Engineering Chemistry Research, vol. 56, pp. 5535-5546, 2017.


Nebeninhalt

Kontakt

Foto von Prof. Dr. Gabriele Sadowski

Prof. Dr. Gabriele Sadowski

Adresse:

TU Dortmund
Fakultät Bio- und Chemieingenieurwesen
Emil-Figge-Str. 70
44227 Dortmund

Raum G2-519a