Papers

Please find below list of publications associated to different parts of the DDB and the DDB software package. In addition to the literature sources given here, additional references for experimental data can be found on the different DDB pages.

List of Topics:

 

Review Articles

Group Contribution Methods for Phase Equilibrium Calculations Gmehling J., Constantinescu D., Schmid B. Journal Annu Rev Chem Biomol Eng. 6 (2015) 267-292
 

Dortmund Data Bank and Integrated Software Package

Quality Assurance in Thermodynamic Databases for Performance Assessment Studies in Waste Disposal Voigt W., Brendler V., Marsh K., Rarey R., Wanner H., Gaune-Escard M., Cloke P., Vercouter Th., Bastrakov E., Hagemann S. Journal Pure Appl.Chem., 79, 5, 883 894 (2007)
The Dortmund Data Bank: A Computerized System for Retrieval, Correlation, and Prediction of Thermodynamic Properties of Mixtures Onken U., Rarey-Nies J., Gmehling J. Journal Int.J.Thermophys., 10, 3, 739 747 (1989)
Die Dortmunder Datenbank. Basis fuer die Weiterentwicklung der UNIFAC-Methode Gmehling J., Weidlich U. Journal Chem.Ing.Tech., 57, 5, 447 449 (1985)

Pure Component Property Estimation

Estimation of pure component properties. Part 4: Estimation of the saturated liquid viscosity of non-electrolyte organic compounds via group contributions and group interactions Nannoolal Y., Rarey J., Ramjugernath D. Journal Fluid Phase Equilib., 281 (2), 97 119 (2009)
Estimation of the vapour pressure of non-electrolyte organic compounds via group contributions and group interactions Moller B., Rarey J., Ramjugernath D. Journal J.Mol.Liq., 143, 1, 52 63 (2008)
Development of an Improved Group Contribution Method for the Prediction of Vapour Pressures of Organic Compounds, Bruce Moller, MSc. Thesis, 2008     MSc. Thesis, 2008
Estimation of pure component properties: Part 3. Estimation of the vapor pressure of non-electrolyte organic compounds via group contributions and group interactions Nannoolal Y., Rarey J., Ramjugernath D. Journal Fluid Phase Equilib., 269(1-2), 117-133 (2008)
Estimation of pure component properties Part 2. Estimation of critical property data by group contribution Nannoolal Y., Rarey J., Ramjugernath J. Journal Fluid Phase Equilib., 252, 1-2, 1 27 (2007)
Development and Critical Evaluation of Group Contribution Methods for the Estimation of Critical Properties, Liquid Vapour Pressure and Liquid Viscosity of Organic Compounds, Yash Nannoolal, PhD Thesis, 2006     PhD Thesis, 2006
Group Contribution Prediction of Surface Charge Density Profiles for COSMO-RS(Ol) Mu T., Rarey J., Gmehling J. Journal AIChE J., 53, 12, 3231 3240 (2007)
Prediction of Liquid Heat Capacities by the Group Contribution Equation of State VTPR Diedrichs A., Rarey J., Gmehling J. Journal Fluid Phase Equilib., 248, 1, 56 69 (2006)
Estimation of Pure Component Properties. Part 1. Estimation of the Normal Boiling Point of Non-Electrolyte Organic Compounds via Group Contributions and Group Interactions Nannoolal Y., Rarey J., Ramjugernath D., Cordes W. Journal Fluid Phase Equilib., 226, 1, 45 63 (2004)
Extension and Revision of the Group Contribution Method GCVOL for the Prediction of Pure Compound Liquid Densities Ihmels E.C., Gmehling J. Journal Ind.Eng.Chem.Res., 42, 2, 408 412 (2003)
A new method for the estimation of the normal boiling point of non-electrolyte organic compounds Cordes W., Rarey J. Journal Fluid Phase Equilib., 201, 19, 409 433 (2002)
Auswahl von Daten und Berechnungsmethoden fuer Reinstoffe und Gemische mit Hilfe eines heuristisch-numerischen Beratungssystems Schembecker G., Simmrock K.H., Von Trotha T., Hradetzky G., Jung S., Lempe D.A., Gmehling J., Sass R., Westhaus U. Journal Chem.Ing.Tech., 68, 10, 1307 1311 (1996)
Entwicklung von Modellen und Korrelationen zur Beschreibung von Reinstoffeigenschaften Rarey J., Cordes W., Neumann S., Kraehenbuehl M.A., Gmehling J. Journal Chem.Ing.Tech., 67, 7, 907 912 (1995)

UNIFAC and mod. UNIFAC Group Contribution Estimation of Real Liquid Phase Behavior

Present Status and Potential of Group Contribution Methods for Process Development Gmehling J. Journal J.Chem.Thermodyn., 41, 7, 731 747 (2009)
Analysis of a Concept for Predicting Missing Group Interaction Parameters of the UNIFAC Model Using Connectivity Indices Mohs A., Jakob A., Gmehling J. Journal AIChE J., 55, 6, 1614 1625 (2009)
Further Development of Modified UNIFAC (Dortmund): Revision and Extension 5 Jakob A., Grensemann H., Lohmann J., Gmehling J. Journal Ind.Eng.Chem.Res., 45, 23, 7924 7933 (2006)
Systems with Ionic Liquids: Measurement of VLE and gamma-infinite Data and Prediction of their Thermodynamic Behavior using Original UNIFAC, mod. UNIFAC(Do) and COSMO-RS(Ol) Kato R., Gmehling J. Journal J.Chem.Thermodyn., 37, 6, 603 619 (2005)
Performance of a Conductor-Like Screening Model for Real Solvents Model in Comparison to Classical Group Contribution Methods Grensemann H., Gmehling J. Journal Ind.Eng.Chem.Res., 44, 5, 1610 1624 (2005)
Measurement and Prediction of Vapor-Liquid Equilibria of Ternary Systems containing Ionic Liquids Doeker M., Gmehling J. Journal Fluid Phase Equilib., 227, 2, 255 266 (2005)
Group Contribution Methods - Ideal Tools for the Development of Chemical Processes Gmehling J., Ahlers J. conference paper Conference, 38, 11, 1 14 (2004)
Vapor-Liquid Equilibria by UNIFAC Group Contribution. 6. Revision and Extension Wittig R., Lohmann J., Gmehling J. Journal Ind.Eng.Chem.Res., 42, 1, 183 188 (2003)
Potential of Thermodynamic Tools (Group Contribution Methods, Factual Data Banks) for the Development of Chemical Processes Gmehling J. Journal Fluid Phase Equilib., 210, 2, 161 173 (2003)
Potential of group contribution methods for the prediction of phase equilibria and excess properties of complex mixtures Gmehling J. Journal Pure Appl.Chem., 75, 7, 875 888 (2003)
Prediction of Phase Equilibria and Excess Properties for System with Sulfones Wittig R., Lohmann J., Gmehling J. Journal AIChE J., 49, 2, 530 537 (2003)
Moderne thermodynamische Modelle und Dortmunder Datenbank Gmehling J. Journal Vakuum Forsch.Praxis, 14, 5, 272 279 (2002)
A Modified UNIFAC (Dortmund) Model. 4. Revision and Extension Gmehling J., Wittig R., Lohmann J., Joh R. Journal Ind.Eng.Chem.Res., 41, 6, 1678 1688 (2002)
From UNIFAC to Modified UNIFAC (Dortmund) Lohmann J., Joh R., Gmehling J. Journal Ind.Eng.Chem.Res., 40, 3, 957 964 (2001)
Modified UNIFAC (Dortmund): Reliable Model for the Development of Thermal Separation Processes Lohmann J., Gmehling J. Journal J.Chem.Eng.Japan, 34, 1, 43 54 (2001)
Vapor-Liquid Equilibria and Enthalpies of Mixing in a Temperature Range from 298.15 to 413.15 K for the Further Development of Modified UNIFAC (Dortmund) Wittig R., Lohmann J., Joh R., Horstmann S., Gmehling J. Journal Ind.Eng.Chem.Res., 40, 24, 5831 5838 (2001)
Group contribution methods - ideal tools for the synthesis and design of separation processes Gmehling J. Journal Pure Appl.Chem., 71, 6, 939 949 (1999)
Bedeutung von Stuetzstellen bei tiefen und hohen Temperaturen fuer die Anpassung temperaturabhaengiger Modified UNIFAC (Dortmund) - Parameter Lohmann J., Gmehling J. Journal Chem.Techn.(Leipzig), 51, 4, 184 190 (1999)
Present status of group-contribution methods for the synthesis and design of chemical processes Gmehling J. Journal Fluid Phase Equilib., 144, 1-2, 37 47 (1998)
A Modified UNIFAC (Dortmund) Model. 3. Revision and Extension Gmehling J., Lohmann J., Jakob A., Li J., Joh R. Journal Ind.Eng.Chem.Res., 37, 12, 4876 4882 (1998)
Synthesis of Distillation Processes Using Thermodynamic Models and the Dortmund Data Bank Gmehling J., Moellmann C. Journal Ind.Eng.Chem.Res., 37, 8, 3112 3123 (1998)
Verbesserung der Vorhersagequalitaet und Erweiterung der Anwendungsgebiete der Gruppenbeitragsmethode Modified UNIFAC (Dortmund) Lohmann J., Joh R., Nienhaus B., Gmehling J. Journal Chem.Ing.Tech., 70, 1-2, 138 142 (1998)
Prediction of Octanol-Water Partition Coefficients, Henry Coefficients and Water Solubilities Using Unifac Wienke G., Gmehling J. Journal Toxicol.Environ.Chem., 65, 1, 57 86 (1998)
Revision and Extension of the Group Contribution Method Modified UNIFAC (Dortmund) Lohmann J., Joh R., Nienhaus B., Gmehling J. Journal Chem.Eng.Technol., 21, 3, 245 248 (1998)
Group Contribution Methods and Dortmund Data Bank - Ideal Tools for the Synthesis and Design of Chemical Processes Gmehling J., Moellmann C. conference paper International Symposium, 142, 21, 161 173 (1997)
Measurement and Prediction of Ternary Solid-Liquid Equilibria Joh R., Kreutz J., Gmehling J. Journal J.Chem.Eng.Data, 42, 5, 886 889 (1997)
From UNIFAC to Modified UNIFAC to PSRK with the Help of DDB Gmehling J. Journal Fluid Phase Equilib., 107, 1, 1 29 (1995)
Phasengleichgewichtsmodelle zur Synthese und Auslegung von Trennprozessen Gmehling J. Journal Chem.Ing.Tech., 66, 6, 792 808 (1994)
Status and Results of Group Contribution Methods Gmehling J., Fischer K., Li J., Schiller M. Journal Pure Appl.Chem., 65, 5, 919 926 (1993)
A Modified UNIFAC Model. 2. Present Parameter Matrix and Results for Different Thermodynamic Properties Gmehling J., Li J., Schiller M. Journal Ind.Eng.Chem.Res., 32, 1, 178 193 (1993)
Einfluss der Datenbasis auf die Resultate von Gruppenbeitragsmethoden Schiller M., Tiegs D., Gmehling J. Journal Chem.Ing.Tech., 63, 11, 1132 1135 (1991)
Vapor-Liquid Equilibria by UNIFAC Group-Contribution. 5. Revision and Extension Hansen H.K., Rasmussen P., Fredenslund A., Schiller M., Gmehling J. Journal Ind.Eng.Chem.Res., 30, 10, 2352 2355 (1991)
Development of Thermodynamic Models with a View to the Synthesis and Design of Separation Processes Gmehling J. conference paper Conference, 5, 1, 1 14 (1991)
A Comparison of the Predictive Capability of Different Group-Contribution Methods Gmehling J., Tiegs D., Knipp U. Journal Fluid Phase Equilib., 54, 11, 147 165 (1990)
Auswahl und Auslegung thermischer Trennprozesse mit Hilfe von Gruppenbeitragsmethoden Gmehling J., Tiegs D., Weidlich U. Journal Chem.Ing.Tech., 60, 10, 759 768 (1988)
UNIFAC - ein wichtiges Werkzeug fuer die chemische Industrie Gmehling J. conference paper Software-Entwicklung in der Chemie, 1, 3, 137 151 (1987)
Vapor-Liquid Equilibria by UNIFAC Group Contribution. 4. Revision and Extension Tiegs D., Gmehling J., Rasmussen P., Fredenslund A. Journal Ind.Eng.Chem.Res., 26, 1, 159 161 (1987)
A Modified UNIFAC Model. 1. Prediction of VLE, hE, and gamma Infinite Weidlich U., Gmehling J. Journal Ind.Eng.Chem.Res., 26, 7, 1372 1381 (1987)
Group Contribution Methods for the Estimation of Activity Coefficients Gmehling J. Journal Fluid Phase Equilib., 30, 3, 119 134 (1986)
Extension of Unifac by Headspace Gas Chromatography. 2. Weidlich U., Berg J., Gmehling J. Journal J.Chem.Eng.Data, 31, 3, 313 317 (1986)
Results of a Modified UNIFAC Method for Alkane-Alkohol Systems Weidlich U., Gmehling J. Journal Fluid Phase Equilib., 27, 7, 171 180 (1986)
Extension of UNIFAC by Headspace Gas Chromatography Weidlich U., Gmehling J. Journal J.Chem.Eng.Data, 30, 1, 95 101 (1985)
Test der modifizierten UNIFAC-Methode zur Vorhersage von Dampf-Flüssig-Gleichgewichten, Aktivitätskoeffizienten bei unendlicher Verdünnung und Exzeßenthalpie-Daten Rarey J. interne Berichte Student Research Project, 55, 12, 1 75 (1984)
Vapor-Liquid Equilibria by UNIFAC Group-Contribution. Revision and Extension. 3 Macedo E.A., Weidlich U., Gmehling J., Rasmussen P. Journal Ind.Eng.Chem. Process Des.Dev., 22, 4, 676 678 (1983)
Prediction of Gas Solubilities by a Modified UNIFAC Equation Nocon G., Weidlich U., Gmehling J., Menke J., Onken U. Journal Fluid Phase Equilib., 13, 1, 381 392 (1983)
Prediction of Gas Solubilities by a Modified UNIFAC-Equation Nocon G., Weidlich U., Gmehling J., Onken U. Journal Ber.Bunsen-Ges.Phys.Chem., 87, 1, 17 23 (1983)
Flash Points of Flammable Liquid Mixtures Using UNIFAC. Gmehling J., Rasmussen P. Journal Ind.Eng.Chem. Fundam., 21, 2, 186 188 (1982)
Vapor-Liquid Equilibria by UNIFAC Group Contribution. Revision and Extension. 2 Gmehling J., Rasmussen P., Fredenslund Aa. Journal Ind.Eng.Chem. Process Des.Dev., 21, 1, 118 127 (1982)
Ein Beitrag zur Thermodynamik der Phasengleichgewichte Gmehling J. PhD thesis Thesis, 258, 2, 1 91 (1981)
Eine Uebersicht zur Berechnung von Phasengleichgewichten mit Hilfe der UNIFAC-Methode Gmehling J., Rasmussen P., Fredenslund A. Journal Chem.Ing.Tech., 52, 9, 724 734 (1980)
Abschaetzung des Loesungsmitteleffektes auf die Geschwindigkeit chemischer Reaktionen mit Hilfe der UNIFAC-Methode Gmehling J., Fellensiek J. Journal Z.Phys.Chem.(Muenchen), 122, 4, 251 254 (1980)
Vapor-Liquid Equilibria by UNIFAC Group Contribution. Revision and Extension Skjold-Joergensen S., Kolbe B., Gmehling J., Rasmussen P. Journal Ind.Eng.Chem. Process Des.Dev., 18, 4, 714 722 (1979)
Calculation of Activity Coefficients from Structural-Group Contributions Gmehling J., Onken U. Journal Int.Chem.Eng., 19, 4, 566 570 (1979)
Solid-Liquid Equilibria Using Unifac Gmehling J.G., Anderson T.F., Prausnitz J.M. Journal Ind.Eng.Chem. Fundam., 17, 4, 269 273 (1978)
Computerized Design of Multicomponent Distillation Columns Using the UNIFAC Group Contribution Method for Calculation of Activity Coefficients Fredenslund A., Gmehling J., Michelsen M.L., Rasmussen P., Prausnitz J.M. Journal Ind.Eng.Chem. Process Des.Dev., 16, 4, 450 462 (1977)
Berechnung von Aktivitaetskoeffizienten aus Strukturgruppenbeitraegen Gmehling J., Onken U. Journal Ber.Bunsen-Ges.Phys.Chem., 81, 10, 1023 1027 (1977)
Die Vorausberechnung von Dampf/Fluessigkeits-Gleichgewichten Onken U., Gmehling J. Journal Chem.Ing.Tech., 49, 5, 404 411 (1977)
A Modified UNIFAC Model. Part 1: Model Development, Parameter Fitting Using the Dortmund Data Bank Tiegs D., Gmehling J. internal report Manuscript, 30, 10, 1 2 (0000)

Predictive Equations of State (PSRK, VTPR)

Extension of the VTPR Group Contribution Equation of State: Group Interaction Parameters for Additional 192 Group Combinations and Typical Results Schmid B., Schedemann A., Gmehling J. Journal Ind. Eng. Chem. Res. 53 (2014) 3393-3405.
Revised Parameters and Typical Results of the VTPR Group Contribution Equation of State Schmid B., Gmehling J. Journal Fluid Phase Equilib. 317,  110-126 (2012)
The universal group contribution equation of state VTPR present status and potential for process development Schmid B., Gmehling J. Journal Fluid Phase Equilib., 302, 1-2, 213 219 (2011)
From van der Waals to VTPR: The systematic improvement of the van der Waals equation of state Schmid B., Gmehling J. Journal J.Supercrit.Fluids, 55, 2, 438 447 (2010)
Present Status and Potential of Group Contribution Methods for Process Development Gmehling J. Journal J.Chem.Thermodyn., 41, 7, 731 747 (2009)
Prediction of Phase Equilibria with Strong Electrolytes with the Help of the Volume Translated Peng-Robinson Group Contribution Equation of State (VTPR) Collinet E., Gmehling J. Journal Fluid Phase Equilib., 246, 1-2, 111-118 (2006)
Prediction of Liquid Heat Capacities by the Group Contribution Equation of State VTPR Diedrichs A., Rarey J., Gmehling J. Journal Fluid Phase Equilib., 248, 1, 56 69 (2006)
Application of PSRK for Process Design Horstmann S., Fischer K., Gmehling J. Journal Chem.Eng.Commun., 192, 5, 336 350 (2005)
PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and a-Function Parameters for 1000 Components Horstmann S., Jabloniec A., Krafczyk J., Fischer K., Gmehling J. Journal Fluid Phase Equilib., 227, 2, 157 164 (2005)
A Modified Mixing Rule for PSRK Model and Application for the Prediction of Vapor-Liquid Equilibria of Polymer Solutions Li M., Wang L., Gmehling J. Journal Chin.J.Chem.Eng., 12, 3, 454 457 (2004)
Group Contribution Methods - Ideal Tools for the Development of Chemical Processes Gmehling J., Ahlers J. conference paper Conference, 38, 11, 1 14 (2004)
Application of the PSRK Model for Systems Containing Strong Electrolytes Kiepe J., Horstmann S., Fischer K., Gmehling J. Journal Ind.Eng.Chem.Res., 43, 20, 6607 6615 (2004)
Development of a Universal Group Contribution Equation of State. 5. Prediction of the Solubility of High-Boiling Compounds in Supercritical Gases with the Group Contribution Equation of State Volume-Translated Peng-Robinson Ahlers J., Yamaguchi T., Gmehling J. Journal Ind.Eng.Chem.Res., 43, 20, 6569 6576 (2004)
Potential of group contribution methods for the prediction of phase equilibria and excess properties of complex mixtures Gmehling J. Journal Pure Appl.Chem., 75, 7, 875 888 (2003)
Developement of a Universal Group Contribution Equations of State. 4. Prediction of Vapor-Liquid Equilibria of Polymer Solutions with the Volume Translated Group Contribution Equation of State Wang L.-S., Ahlers J., Gmehling J. Journal Ind.Eng.Chem.Res., 42, 24, 6205 6211 (2003)
Modification of PSRK mixing rules and results for vapor-liquid equilibria, enthalpy of mixing and activity coefficients at infinite dilution Chen J., Fischer K., Gmehling J. Journal Fluid Phase Equilib., 200, 6, 411 429 (2002)
Development of a Universal Group Contribution Equation of State. III. Prediction of Vapor-Liquid Equilibria, Excess Enthalpies, and Activity Coefficients at Inifinite Dilution with the VTPR Model Ahlers J., Gmehling J. Journal Ind.Eng.Chem.Res., 41, 23, 5890 5899 (2002)
Development of a Universal Group Contribution Equation of State. 2. Prediction of Vapor-Liquid Equilibria for Asymmetric Systems Ahlers J., Gmehling J. Journal Ind.Eng.Chem.Res., 41, 14, 3489 3498 (2002)
Experimental Determination and Prediction of Gas Solubility Data for CO2 + H2O Mixtures Containing NaCl or KCl at Temperatures between 313 and 393 K and Pressures up to 10 MPa Kiepe J., Horstmann S., Fischer K., Gmehling J. Journal Ind.Eng.Chem.Res., 41, 17, 4393 4398 (2002)
Rebuttal to the Comments of Ilya Polishuk, Jaime Wisniak, and Hugo Segura on 'Development of a Universal Group Contribution Equation of State. 2. Prediction of Vapor-Liquid Equilibria for Asymmetric Systems' by Jens Ahlers und Juergen Gmehling Ahlers J., Gmehling J. Journal Ind.Eng.Chem.Res., 41, 25, 6635 6635 (2002)
Development of an universal group contribution equation of state. I. Prediction of liquid densities for pure compounds with a volume translated Peng-Robinson equation of state Ahlers J., Gmehling J. Journal Fluid Phase Equilib., 191, 10, 177 188 (2001)
Prediction of Gas Solubilities in Aqueous Electrolyte Systems Using the Predictive Soave-Redlich-Kwong Model Li J., Topphoff M., Fischer K., Gmehling J. Journal Ind.Eng.Chem.Res., 40, 16, 3703 3710 (2001)
PSRK group contribution equation of state: revision and extension III Horstmann S., Fischer K., Gmehling J. Journal Fluid Phase Equilib., 167, 7, 173 186 (2000)
Experimental Determination of the Critical Line for (Carbon Dioxide + Ethane) and Calculation of Various Thermodynamic Properties for (Carbon Dioxide + n-Alkane) using the PSRK Model Horstmann S., Fischer K., Gmehling J., Kolar P. Journal J.Chem.Thermodyn., 32, 7, 451 464 (2000)
Group contribution methods - ideal tools for the synthesis and design of separation processes Gmehling J. Journal Pure Appl.Chem., 71, 6, 939 949 (1999)
Synthesis of Distillation Processes Using Thermodynamic Models and the Dortmund Data Bank Gmehling J., Moellmann C. Journal Ind.Eng.Chem.Res., 37, 8, 3112 3123 (1998)
The Performance of EOS Models in the Predictions of Vapor-Liquid Equilibria in Asymmetric Natural Gas Mixtures Lisheng W., Gardeler H., Gmehling J. Journal Chin.J.Chem.Eng., 6, 3, 213 221 (1998)
Prediction of Vapor-Liquid Equilibria for Asymmetric Systems at Low and High Pressures with the Psrk Model Li J., Fischer K., Gmehling J. Journal Fluid Phase Equilib., 143, 1, 71 82 (1998)
Group Contribution Methods and Dortmund Data Bank - Ideal Tools for the Synthesis and Design of Chemical Processes Gmehling J., Moellmann C. conference paper International Symposium, 142, 21, 161 173 (1997)
Further development of the PSRK model for the prediction of gas solubilities and vapor-liquid-equilibria at low and high pressures Gmehling J., Li J., Fischer K. Journal Fluid Phase Equilib., 141, 5, 113 127 (1997)
Further Development, Status and Results of the PSRK Method for the Prediction of Vapor-Liquid Equilibria and Gas Solubilities Fischer K., Gmehling J. Journal Fluid Phase Equilib., 121, 1, 185 206 (1996)
Further Development, Status and Results of the PSRK Method for the Prediction of Vapor-Liquid Equilibria and Gas Solubilities Fischer K., Gmehling J. Journal Fluid Phase Equilib., 112, 2, 1 22 (1995)
From UNIFAC to Modified UNIFAC to PSRK with the Help of DDB Gmehling J. Journal Fluid Phase Equilib., 107, 1, 1 29 (1995)
Status and Results of Group Contribution Methods Gmehling J., Fischer K., Li J., Schiller M. Journal Pure Appl.Chem., 65, 5, 919 926 (1993)
Development of Thermodynamic Models with a View to the Synthesis and Design of Separation Processes Gmehling J. conference paper Conference, 5, 1, 1 14 (1991)
PSRK: A Group-Contribution Equation of State based on UNIFAC Holderbaum T., Gmehling J. Journal Fluid Phase Equilib., 70, 1, 251 265 (1991)
PSRK: Eine Zustandsgleichung zur Vorhersage von Dampf/Fluessig- Gleichgewichten bei mittleren und hohen Druecken. Holderbaum T., Gmehling J. Journal Chem.Ing.Tech., 63, 1, 57 59 (1991)
Binary & Multicomponent Vapor-Liquid Equilibrium Calculation with Cubic Equations of State using Classical and gE Mixing Rules Gmehling J., Molnar-Jobbagy M. Reports Report, 258, 2, 1 117 (1988)

COSMO-RS Type Models

Group Contribution Prediction of Surface Charge Density Distribution of Molecules for COSMO-SAC Mu T., Rarey J., Gmehling J. Journal AIChE J., 55, 12, 3298 3300 (2009)
Application of COSMO-RS Type Models to the Prediction of Excess Enthalpies Constantinescu D., Rarey J., Gmehling J. Journal Ind.Eng.Chem.Res., 277, 1,8710-8725 (2009)
Reply to: Comments on Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries Mu T., Rarey J., Gmehling Journal Ind.Eng.Chem.Res., 47, 3, 989 989 (2008)
Conductor-Like Screening Model for Real Solvents ( COSMO-RS) Mu T., Gmehling J. Journal Huaxue-jinzhan, 20, 10, 1487 1494 (2008)
Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries Mu T., Rarey J., Gmehling J. Journal Ind.Eng.Chem.Res., 46, 20, 6612 6629 (2007)
Group Contribution Prediction of Surface Charge Density Profiles for COSMO-RS(Ol) Mu T., Rarey J., Gmehling J. Journal AIChE J., 53, 12, 3231 3240 (2007)
Weiterentwicklung thermodynamischer Vorhersagemodelle durch Einsatz von quantenchemischen Methoden Grensemann H. PhD thesis Thesis, Carl-von-Ossietzky-Universität Oldenburg, 1-235, 2005
Rebuttal to the Comments of Andreas Klamt on "Performance of a COSMO-RS Model in Comparison to Classical Group Contribution Methods" Grensemann H., Gmehling J. Journal Ind.Eng.Chem.Res., 44, 17, 7043 7044 (2005)
Systems with Ionic Liquids: Measurement of VLE and gamma-infinite Data and Prediction of their Thermodynamic Behavior using Original UNIFAC, mod. UNIFAC(Do) and COSMO-RS(Ol) Kato R., Gmehling J. Journal J.Chem.Thermodyn., 37, 6, 603 619 (2005)
Performance of a Conductor-Like Screening Model for Real Solvents Model in Comparison to Classical Group Contribution Methods Grensemann H., Gmehling J. Journal Ind.Eng.Chem.Res., 44, 5, 1610 1624 (2005)

Electrolyte Models (LIFAC, LIQUAC)

Prediction of Phase Equilibria with Strong Electrolytes with the Help of the Volume Translated Peng-Robinson Group Contribution Equation of State (VTPR) Collinet E., Gmehling J. Journal Fluid Phase Equilib., 246, 1-2, 111-118 (2006)
Modified LIQUAC and Modified LIFAC-A Further Development of Electrolyte Models for the Reliable Prediction of Phase Equilibria with Strong Electrolytes Kiepe J., Noll O., Gmehling J. Journal Ind.Eng.Chem.Res., 45, 7, 2361 2373 (2006)
gE Model for Single- and Mixed-Solvent Electrolyte Systems. 3. Prediction of Salt Solubilities in Aqueous Electrolyte Systems Li J., Lin Y., Gmehling J. Journal Ind.Eng.Chem.Res., 44, 5, 1602 1609 (2005)
Group Contribution Methods - Ideal Tools for the Development of Chemical Processes Gmehling J., Ahlers J. conference paper Conference, 38, 11, 1 14 (2004)
Experimental Determination and Prediction of Gas Solubility Data for CO2 + H2O Mixtures Containing NaCl or KCl at Temperatures between 313 and 393 K and Pressures up to 10 MPa Kiepe J., Horstmann S., Fischer K., Gmehling J. Journal Ind.Eng.Chem.Res., 41, 17, 4393 4398 (2002)
Measurement and Correlation of Isothermal Vapor-Liquid Equilibrium Data for the System Tetrahydrofuran + Methanol + Lithium Bromide Yan W., Fu R., Zhang R., Gmehling J. Journal J.Chem.Eng.Data, 47, 3, 482 486 (2002)
Effects of Lithium Nitrate on the Vapor-Liquid Equilibria of Methyl Acetate + Methanol and Ethyl Acetate + Ethanol Topphoff M., Kiepe J., Gmehling J. Journal J.Chem.Eng.Data, 46, 5, 1333 1337 (2001)
Prediction of vapor-liquid equilibria in mixed-solvent electrolyte systems using the group contribution concept Yan W., Topphoff M., Rose C., Gmehling J. Journal Fluid Phase Equilib., 162, 6, 97 113 (1999)
A gE Model for Single and Mixed Solvent Electrolyte Systems. 1. Model and Results for Strong Electrolytes Li J., Polka H.-M., Gmehling J. Journal Fluid Phase Equilib., 94, 3, 89 114 (1994)
A gE Model for Single and Mixed Solvent Electrolyte Systems 2. Results and comparison with other models Polka H.-M., Li J., Gmehling J. Journal Fluid Phase Equilib., 94, 3, 115 127 (1994)
Development of Thermodynamic Models with a View to the Synthesis and Design of Separation Processes Gmehling J. conference paper Conference, 5, 1, 1 14 (1991)

Ionic Liquids

Measurement and Prediction of Activity Coefficients at Infinite Dilution (gamma infinite), Vapor-Liquid Equilibria (VLE) and Excess Enthalpies (hE) of Binary Systems with 1,1-Dialkyl-Pyrrolidinium Bis(Trifluoromethylsulfonyl)imide using Modified UNIFAC (Dortmund) Nebig S., Liebert V., Gmehling J. Journal Fluid Phase Equilib., 277, 1, 61 67 (2009)
Activity coefficients at infinite dilution of alkanes and alkenes in 1-alkyl-3-methylimidazolium tetrafluoroborate Bahlmann M., Nebig S., Gmehling J. Journal Fluid Phase Equilib., 282, 2, 113 116 (2009)
Influence of ionic liquids on the separation factor of three standard separation problems Westerholt A., Liebert V., Gmehling J. Journal Fluid Phase Equilib., 280, 1-2, 56 60 (2009)
Experimental and predicted phase equilibria and excess properties for systems with ionic liquids Liebert V., Nebig S., Gmehling J. Journal Fluid Phase Equilib., 268, 1-2, 14 20 (2008)
Measurement of vapor.liquid equilibria (VLE) and excess enthalpies (hE) of binary systems with 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and prediction of these properties and gamma infinite using modified UNIFAC (Dortmund) Nebig S., Boelts R., Gmehling J. Journal Fluid Phase Equilib., 258, 2, 168 178 (2007)
Measurement of Heat Capacities of Ionic Liquids by Differential Scanning Calorimetry Diedrichs A., Gmehling J. Journal Fluid Phase Equilib., 244, 1, 68 77 (2006)
Systems with Ionic Liquids: Measurement of VLE and gamma-infinite Data and Prediction of their Thermodynamic Behavior using Original UNIFAC, mod. UNIFAC(Do) and COSMO-RS(Ol) Kato R., Gmehling J. Journal J.Chem.Thermodyn., 37, 6, 603 619 (2005)
Measurement and Correlation of Vapor-Liquid Equilibria of Binary Systems Containing the Ionic Liquids [EMIM][(CF3SO2)2N], [BMIM][(CF3SO2)2N], [MMIM][(CH3)2PO4] and Oxygenated Organic Compounds Respectively Water Kato R., Gmehling J. Journal Fluid Phase Equilib., 231, 1, 38 43 (2005)
Measurement and Prediction of Vapor-Liquid Equilibria of Ternary Systems containing Ionic Liquids Doeker M., Gmehling J. Journal Fluid Phase Equilib., 227, 2, 255 266 (2005)
Activity Coefficients at Infinite Dilution of Various Solutes in the Ionic Liquids [MMIM]+[CH3SO4]-, [MMIM]+[CH3OC2H4SO4]-, [MMIM]+[(CH3)2PO4]-, [C5H5NC2H5]+[(CF3SO2)2N]- and [C5H5NH]+[C2H5OC2H4OSO3]- Kato R., Gmehling J. Journal Fluid Phase Equilib., 226, 6, 37 44 (2004)
Measurement of Activity Coefficients at Infinite Dilution of Benzene, Toluene, Ethanol, Esters, Ketones, and Ethers at Various Temperatures in Water Using the Dilutor Technique Atik Z., Gruber D., Krummen M., Gmehling J. Journal J.Chem.Eng.Data, 49, 5, 1429 1432 (2004)
Measurement and Correlation of Vapor-Liquid Equilibria and Excess Enthalpies of Binary Systems Containing Ionic Liquids and Hydrocarbons Kato R., Krummen M., Gmehling J. Journal Fluid Phase Equilib., 224, 1, 47 54 (2004)
Measurement of Activity Coefficients at Infinite Dilution of Ionic Liquids Using the Diluter Technique Krummen M., Wasserscheid P., Gmehling J. Journal J.Chem.Eng.Data, 47, 6, 1411 1417 (2002)

Process Synthesis

Influence of ionic liquids on the separation factor of three standard separation problems Westerholt A., Liebert V., Gmehling J. Journal Fluid Phase Equilib., 280, 1-2, 56 60 (2009)
Recent Advances in Thermal Separation Processes Steinigeweg S., Gmehling J. Journal Bunri Gijutsu, 35, 4, 214 222 (2005)
Simple Method for Determining the Location of Distillation Region Boundaries in Quaternary Systems Poepken T., Gmehling J. Journal Ind.Eng.Chem.Res., 43, 3, 777 783 (2004)
Potential of Thermodynamic Tools (Group Contribution Methods, Factual Data Banks) for the Development of Chemical Processes Gmehling J. Journal Fluid Phase Equilib., 210, 2, 161 173 (2003)
Classification of Homogeneous Binary Azeotropes Shulgin I., Fischer K., Noll O., Gmehling J. Journal Ind.Eng.Chem.Res., 40, 12, 2742 2747 (2001)
Synthesis of Distillation Processes Using Thermodynamic Models and the Dortmund Data Bank Gmehling J., Moellmann C. Journal Ind.Eng.Chem.Res., 37, 8, 3112 3123 (1998)
Auswahl selektiver Zusatzstoffe fuer die Rektifikation durch kombinierten Zugriff auf experimentelle und vorausberechnete Gleichgewichtsdaten Moellmann C., Gmehling J. Journal Chem.Ing.Tech., 69, 3, 324 328 (1997)
Phasengleichgewichtsmodelle zur Synthese und Auslegung von Trennprozessen Gmehling J. Journal Chem.Ing.Tech., 66, 6, 792 808 (1994)
The Course of Distillation Curves in Ternary Systems Novak J.P., Gmehling J., Matous J. Journal Chem.Listy, 87, 4, 754 775 (1993)
Auswahl und Auslegung thermischer Trennprozesse mit Hilfe von Gruppenbeitragsmethoden Gmehling J., Tiegs D., Weidlich U. Journal Chem.Ing.Tech., 60, 10, 759 768 (1988)
Phasengleichgewichte als Basis zur Berechnung von thermischen Trennprozessen Andereya E., Gmehling J., Heck G., Onken U. Journal Chem.Ing.Tech., 57, 2, 166 167 (1985)
VLE Data for the Design of Separation Processes Gmehling J. Journal AIChE Symp.Ser., 81, 244, 121 129 (1985)
Auswahl von Loesungsmitteln fuer die Extraktiv-Rektifikation mittels vorrausberechneter Gleichgewichtsdaten Kolbe B., Gmehling J., Onken U. Journal Ber.Bunsen-Ges.Phys.Chem., 83, 11, 1133 1136 (1979)
Computerized Design of Multicomponent Distillation Columns Using the UNIFAC Group Contribution Method for Calculation of Activity Coefficients Fredenslund A., Gmehling J., Michelsen M.L., Rasmussen P., Prausnitz J.M. Journal Ind.Eng.Chem. Process Des.Dev., 16, 4, 450 462 (1977)