Scientific Publications

Scientific Papers

2018

Wallek, Thomas; Knöbelreiter, Klaus; Rarey, Jürgen
Estimation of Pure-Component Properties of Biodiesel-Related Components: Fatty Acid Ethyl Esters
Industrial & Engineering Chemistry Research, revision submitted (2018 01 31)

Trang Khanh Mai, Sureelak Rodtong, Yodthong Baimark, Jürgen Rarey, Apichat Boontawana
Membrane-Based Purification of Optically Pure D-Lactic Acid from Fermentation Broth to Poly(D-Lactide) Polymer
Journal of Membrane Science, accepted
DOI: 10.1016/j.memsci.2018.01.046

Böwer, Pascal; Teusch, Thomas; Ramsuroop, Suresh; Rarey, Juergen; Ramjugernath, Deresh
Development of a computational tool for the analysis and synthesis of crystallization processes
Organic Process Research & Development, accepted (2018 01 20)
DOI: 10.1021/acs.oprd.7b00364

2017

Kuveneshan Moodley, Deresh Ramjugernath, Juergen Rarey
Model Evaluation for the Prediction of Solubility of Active Pharmaceutical Ingredients (APIs) to Guide Solid-Liquid Separator Design
Asian Journal of Pharmaceutical Sciences, accepted (2017 12 04)
DOI: 10.1016/j.ajps.2017.12.004

Brian Satola, Jürgen Rarey, Deresh Ramjugernath
Quality of Component- and Group-Interaction-Based Regression of Binary Vapor-Liquid Equilibrium Data
Industrial & Engineering Chemistry Research 56(37) August 2017
DOI: 10.1021/acs.iecr.7b02118

Robin Fingerhut, Wei-Lin Chen, Andre Schedemann, Wilfried Cordes, Jürgen Rarey , Chieh-Ming Hsieh, Jadran Vrabec , and Shiang-Tai Lin
Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria
Industrial & Engineering Chemistry Research 56(35) July 2017
DOI: 10.1021/acs.iecr.7b01360

Kuveneshan Moodley, Jürgen Rarey, Deresh Ramjugernath
Experimental solubility data for prednisolone and hydrocortisone in various solvents between (293.2 and 328.2) K by employing combined DTA/TGA
Journal of Molecular Liquids 240 May 2017
DOI: 10.1016/j.molliq.2017.05.076

2016

Kuveneshan Moodley, Jürgen Rarey, Deresh Ramjugernath
Experimental solubility of diosgenin and estriol in various solvents between T = (293.2 to 328.2) K
The Journal of Chemical Thermodynamics 106 November 2016
DOI: 10.1016/j.jct.2016.11.017

Kuveneshan Moodley, Jürgen Rarey, Deresh Ramjugernath
Experimental solubility for betulin and estrone in various solvents within the temperature range T = (293.2 to 328.2) K
The Journal of Chemical Thermodynamics, Volume 98, July 2016, Pages 42–50

2015

Bilde, M.; Barsanti, K.; Booth, A.; Cappa, C. D.; Donahue, N.; Emanuelsson, E.; McFiggans, G.; Krieger, U.; Marcolli, C; Topping, D; Ziemann, P; Barley, M; Clegg, S; Dennis-Smither, B.; Hallquist, M.; Hallquist, Å.; Khlystov, A.; Kulmala, M.; Mogensen, D.; Percival, C.; Pope, F.; Reid, J.; Rosenoern, T.; Ribeiro da Silva, M.; Salo, K.; Soonsin, V.; Yli-Juuti, T.; Prisle, N.; Pagels, J.; Rarey, J.; Zardini, A.; Riipinen, I.
Saturation vapor pressures and transition enthalpies of low-volatility organic molecules of atmospheric relevance: from dicarboxylic acids to complex mixtures.
Chemical Reviews, 2015, 115(10), 4115-4156
DOI: 10.1021/cr5005502

K. Moodley, J. Rarey, D. Ramjugernath
A Universal Segment Approach for the Prediction of the Activity Coefficient of Complex Pharmaceuticals in Non-electrolyte Solvents
Fluid Phase Equilibria, Volume 396, 25 June 2015, Pages 98–110

P. C. Belting, R. Böltz, J. Rarey, J. Gmehling, R. Ceriani, O. Chiavone-Filho, A. J.A. Meirelles
Measurement, correlation and prediction of isothermal vapor-liquid equilibria of different systems containing vegetable oil
Fluid Phase Equilibria,Volume 395, 15 June 2015, Pages 15–25

2014

K. Moodley, J. Rarey, D. Ramjugernath
Application of the bio-inspired Krill Herd optimization technique to phase equilibrium calculations
Fluid Phase Equil., 74, (2014), 75-88
doi:10.1016/j.compchemeng.2014.12.008

P. C. Belting, R. Böltz, J. Rarey, J. Gmehling, R. Ceriani, O. Chiavone-Filho, A. J.A. Meirelles
Excess enthalpies for pseudobinary mixtures containing vegetable oils at the temperatures 298.15 K, 353.15 K and 383.15 K
Fluid Phase Equilibria, Volume 375, 15 August 2014, Pages 124–133

P. C. Belting, J. Rarey, J. Gmehling, R. Ceriani, O. Chiavone-Filho, A. J.A. Meirelles
Measurements of Activity Coefficients at Infinite Dilution in Vegetable Oils and Capric Acid Using the Dilutor Technique
Fluid Phase Equilibria, Volume 361, 15 January 2014, Pages 215–222

B. Moller, J. Rarey, D. Ramjugernath
Extrapolation/interpolation of infinite dilution, activity coefficient as well as liquid and solid solubility between solvents: Part 1. Alkane solvents
Fluid Phase Equilibria 361:69–82 January 2014
DOI: 10.1016/j.fluid.2013.10.039

2013

Thomas Wallek, Jürgen Rarey, Jürgen O. Metzger, Jürgen Gmehling
Estimation of Pure Component Properties: Biodiesel Related Components – Fatty Acid Methyl Esters, Fatty Acids and Triglycerides
Ind. Eng. Chem. Res., 2013, 52 (47), pp 16966–16978

 

Extension of the GE Model FlexQUAC to Asymmetric Systems – Nonlinear Transformation of the Surface Fraction in the Residual Part J. Rarey, T. Naidoo, D. Ramjugernath IEC Research, in preparation
Model Evaluation for the Prediction of Solubility in Complex Pharmaceutical Molecules K. Moodley, J. Rarey, D. Ramjugernath In preparation
2015
Estimation of the Normal Boiling Point and Vapor Pressure of Non-Electrolyte Organic Compounds via Group Contributions and Group Interactions – Revision and Extension II J. Champion, J. Rarey, D. Ramjugernath In preparation
Estimation of Pure Component Properties, Part 6: Estimation of the Surface Tension of Non-Electrolyte Organic Liquids via Group Contributions E. Olivier, J. Rarey, D. Ramjugernath In preparation
Estimation of Pure Component Properties, Part 5: Estimation of the Thermal Conductivity of Non-Electrolyte Organic Liquids via Group Contributions O. Govender, J. Rarey, D. Ramjugernath to be submitted
Group Contribution Method for the Prediction of the Infinite Dilution Activity Coefficient of Non-Electrolyte Organic Compounds in Saturated Hydrocarbons B. Moller, J. Rarey, D. Ramjugernath In preparation
Group Contribution Method for the Prediction of the Infinite Dilution Activity Coefficient of Non-Electrolyte Organic Compounds in Water B. Moller, J. Rarey, D. Ramjugernath In preparation
2013
2015
2014
2014
2013 Estimation of the Vapor Pressure of Non-Electrolyte Organic Compounds via Group Contributions and Group Interactions – Revision and Extension B. Moller, J. Rarey, D. Ramjugernath under revision
2013
2013 On the Calculation of Activity Coefficients: Proposed Hybrid Methodology for Group Contribution Methods B.
J. Satola, J. Rarey, D. Ramjugernath
AIChE
J., submitted for publication (8-2013)
2014 Extrapolation/Interpolation of Infinite Dilution Activity Coefficient As Well As Liquid and Solid Solubility between Solvents: Part 1. Alkane Solvents B.
Moller, J. Rarey, D. Ramjugernath

Volume 361, 15 January 2014, Pages 69–82

2013 Prediction of the solubility of selected pharmaceuticals in water and alcohols with a group contribution method A. Pelczarska,
D. Ramjugernath, J. Rarey, U. Domańska
J. Chem. Thermod. 62, (2013), 118-129 http://dx.doi.org/10.1016/j.jct.2013.02.007
2013 Activity coefficient at infinite dilution measurements for organic solutes (polar and non-polar) in fatty compounds – Part II: C18 fatty acids P. C. Belting, J. Rarey, J. Gmehling, R. Ceriani, O. Chiavone-Filho, A. J.A. Meirelles J. Chem. Thermod. 60, (2013), 142-149
2012 Activity coefficient at infinite dilution measurements for organic solutes (polar and non-polar) in fatty compounds: Saturated fatty acids P. C. Belting, J. Rarey, J. Gmehling, R. Ceriani, O. Chiavone-Filho, A. J.A. Meirelles J. Chem. Thermod. 55, (2012), 42-49
http://dx.doi.org/10.1016/j.jct.2012.06.009
2009 Group Contribution Prediction of Surface Charge Density Distribution of Molecules for COSMO- SAC Mu T., Rarey J., Gmehling J. AIChE J., 55, 12, 3298 3300 (2009)
2009 Factual Data Banks and their Application to the Synthesis and Design of Chemical Processes and the Development and Testing of Thermophysical Property Estimation Methods Rarey J., Gmehling J. Pure Appl.Chem., 81, 10, 1745 1768 (2009)
2009 Recommended NRTL Model Parameters by Simultaneous Correlation of VLE, Infinite Dilution Activity Coefficients and Excess Enthalpy Data Tochigi K., Rarey J., Gmehling J. J.Chem.Eng.Japan, 42, 6, 376 380 (2009)
2009 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. Fluid Phase Equilib., 281 (2), 97 119 (2009)
2009 Application of COSMO-RS Type Models to the Prediction of Excess Enthalpies Constantinescu D., Rarey J., Gmehling J. Ind.Eng.Chem.Res., 277, 1,8710-8725 (2009)
2008 Reply to: Comments on Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries Mu T., Rarey J., Gmehling Ind.Eng.Chem.Res., 47, 3, 989 989 (2008)
2008 Estimation of the vapour pressure of non-electrolyte organic compounds via group contributions and group interactions Moller B., Rarey J., Ramjugernath D. J.Mol.Liq., 143, 1, 52 63 (2008)
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. Fluid Phase Equilib., 269(1-2), 117-133 (2008)
2007 Estimation of pure component properties Part 2. Estimation of critical property data by group contribution Nannoolal Y., Rarey J., Ramjugernath J. Fluid Phase Equilib., 252, 1-2, 1 27 (2007)
2007 Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries Mu T., Rarey J., Gmehling J. Ind.Eng.Chem.Res., 46, 20, 6612 6629 (2007)
2007 Group Contribution Prediction of Surface Charge Density Profiles for COSMO-RS(Ol) Mu T., Rarey J., Gmehling J. AIChE J., 53, 12, 3231 3240 (2007)
2007 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. Pure Appl.Chem., 79, 5, 883 894 (2007)
2006 Prediction of Liquid Heat Capacities by the Group Contribution Equation of State VTPR Diedrichs A., Rarey J., Gmehling J. Fluid Phase Equilib., 248, 1, 56 69 (2006)
2005 Extended Flexibility for GE Models and Simultaneous Description of Vapor-Liquid Equilibrium and Liquid-Liquid Equilibrium using a Nonlinear Transformation of the Concentration Dependence Rarey J. Ind.Eng.Chem.Res., 44, 19, 7600 7608 (2005)
2004 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. Fluid Phase Equilib., 226, 1, 45 63 (2004)
2002 A new method for the estimation of the normal boiling point of non-electrolyte organic compounds Cordes W., Rarey J. Fluid Phase Equilib., 201, 19, 409 433 (2002)
2000 Computer-Controlled Vibrating Tube Densimeter for Liquid Density Measurement in a Wide Temperature and Pressure Range Ihmels C., Aufderhaar C., Rarey J., Gmehling J. Chem.Eng.Technol., 23, 5, 409 412 (2000)
1999 Vapor-Liquid Equilibria and Vapor Pressure Data for the Systems Ethyl tert-Butyl Ether + Ethanol and Ethyl tert-Butyl Ether and Water Rarey J., Horstmann S., Gmehling J. J.Chem.Eng.Data, 44, 3, 532 538 (1999)
1999 Isothermal Vapor-Liquid Equilibrium and Excess Enthalpy Data for the Binary Systems Diethyl Ether + Ethyl tert-Butyl Ether, 1-Pentene + Methyl Acetate, and Propene + 2-Propanol Horstmann S., Gardeler H., Boelts R., Rarey J., Gmehling J. J.Chem.Eng.Data, 44, 3, 383 387 (1999)
1999 Computergestuetzte Messung von Fluessigkeitsdichten in einem weiten Temperatur- und Druckbereich Ihmels E.C., Fiege C., Rarey J., Gmehling J. Chem.Ing.Tech., 71, 6, 605 609 (1999)
1999 Vapor-Liquid Equilibria and Vapor Pressure Data for the Systems Ethyl tert-Butyl Ether + Ethanol and Ethyl tert-Butyl Ether and Water Rarey J., Horstmann S., Gmehling J. J.Chem.Eng.Data, 44, 3, 532 538 (1999)
1998 Vapor-liquid equilibria at six temperatures from 313.15 K to 402.15 K and excess enthalpy data at 363.15 K and 1.65 Mpa for the system toluene + 2,2,4- trimethylpentane (isooctane) Gardeler H., Horstmann S., Tsuboi A., Toba S., Rarey J., Gmehling J. Eldata Int.Electron.J.Phys.-Chem.Data, 4, 1, 1 10 (1998)
1998 Vapor-liquid equilibria at six temperatures from 313.15 K to 402.15 K and excess enthalpy data at 363.15 K and 1.65 Mpa for the system toluene + 2,2,4- trimethylpentane (isooctane) Gardeler H., Horstmann S., Tsuboi A., Toba S., Rarey J., Gmehling J. Eldata Int.Electron.J.Phys.-Chem.Data, 4, 5, 1 10 (1998)
1996 Vapor-liquid equilibria for the system water + tert.-pentanol at 4 temperatures Fischer K., Shulgin I., Rarey J., Gmehling J. Fluid Phase Equilib., 120, 5, 143 165 (1996)
1996 Vapor-liquid equilibria for the system water + tert.-pentanol at 4 temperatures Fischer K., Shulgin I., Rarey J., Gmehling J. Fluid Phase Equilib., 120, 4, 143 165 (1996)
1995 Entwicklung von Modellen und Korrelationen zur Beschreibung von Reinstoffeigenschaften Rarey J., Cordes W., Neumann S., Kraehenbuehl M.A., Gmehling J. Chem.Ing.Tech., 67, 7, 907 912 (1995)
1995 Simultane Korrelation der Daten Rarey J.R. Unpublished Data, 25, 3, 1 7 (1995)
1994 Vapor-Liquid and Liquid-Liquid Equilibria for the Toluene + 1,2-Propanediol + Water System Fele L., Fermeglia M., Alessi P., Rarey J.R., Golob J. J.Chem.Eng.Data, 39, 4, 735 741 (1994)
1993 Computergesteuertes statistisches Ebulliometer zur Bestimmung zuverlaessiger Dampf-/Fluessig-Gleichgewichtsdaten Rarey J., Gmehling J. Chem.Ing.Tech., 65, 3, 308 310 (1993)
1993 Computer-Operated Differential Static Apparatus for the Measurement of Vapor-Liquid Equilibrium Data Rarey J., Gmehling J. Fluid Phase Equilib., 83, 10, 279 287 (1993)
1993 Vapour Pressure of Ethyl tert-Butyl Ether Rarey J. Private Communication, 6, 3, 1 2 (1993)
1991 Experimentelle und theoretische Untersuchung zur Beschreibung von fluessigen Nichtelektrolytsystemen Rarey J.R. Thesis, 50, 4, 0 0 (1991)
1989 The Dortmund Data Bank: A Computerized System for Retrieval, Correlation, and Prediction of Thermodynamic Properties of Mixtures Onken U., Rarey-Nies J., Gmehling J. Int.J.Thermophys., 10, 3, 739 747 (1989)
1989 Ermittlung Optimaler Modellparameter zur Beschreibung des realen Verhaltens von Nichtelektrolytsystemen durch simultane Anpassung an verschiedene Thermodynamische Daten Rarey-Nies J.R., Tiltmann D., Gmehling J. Chem.Ing.Tech., 61, 5, 407 410 (1989)
1988 Gas Solubility Data Bank for further Development of Phase Equilibrium Models Molnar-Jobbagy M., Rarey-Nies J., Gmehling J. Fluid Phase Equilib., 42, 4, 185 194 (1988)
1986 Darstellung des Dampf-Fluessig-Gleichgewichtsverhaltens von Formaldehyd-Wasser-Methanol Systemen Rarey J. Master’s Thesis, 5, 3, 1 152 (1986)
1984 Test der modifizierten UNIFAC-Methode zur Vorhersage von Dampf-Flüssig-Gleichgewichten, Aktivitätskoeffizienten bei unendlicher Verdünnung und Exzeßenthalpie-Daten Rarey J. Student Research Project, 55, 12, 1 75 (1984)