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Jürgen Gmehling - One of the best experts on this subject based on the ideXlab platform.
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Measurements of different thermodynamic properties of systems containing ionic liquids and correlation of these properties using modified UNIFAC (Dortmund)
Fluid Phase Equilibria, 2010Co-Authors: Silke Nebig, Jürgen GmehlingAbstract:Abstract Activity coefficients at infinite dilution (γ∞), vapor–liquid equilibria (VLE) and excess enthalpies (HE) for different alkanes and alkenes with the ionic liquids 1-butyl-3-methylimidazolium trifluoromethanesulfonate [BMIM]+[OTF]−, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate [HMIM]+[OTF]− and 1-octyl-3-methylimidazolium trifluoromethanesulfonate [OMIM]+[OTF]− have been measured. The new data were used to revise and extend the Group Interaction Parameter matrix of modified UNIFAC (Dortmund).
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Application of the PSRK Model for Systems Containing Strong Electrolytes
Industrial & Engineering Chemistry Research, 2004Co-Authors: Jörn Kiepe, Sven Horstmann, Kai Fischer, Jürgen GmehlingAbstract:The predictive Soave−Redlich−Kwong (PSRK) Group contribution equation of state, which is commonly used for the prediction of phase equilibria with subcritical as well as supercritical compounds, was extended to electrolyte systems by linking it to the Group contribution model LIFAC. The approach was at first evaluated by applying it for the calculation of vapor−liquid equilibrium (VLE) data of binary and ternary electrolyte systems (two solvents + one salt) using the published PSRK and LIFAC Group Interaction Parameters. For the reliable description of gas solubility data, 16 new Group Interaction Parameter sets (gas−ion Interactions) were finally added to the current PSRK Parameter matrix. For fitting the required Interaction Parameters, a large number of gas solubility data are required. These data have either been measured up to 10 MPa by means of a static synthetic method or taken from the literature. Typical results for the prediction of methane, carbon dioxide, and nitrogen solubility in aqueous ele...
Tamal Banerjee - One of the best experts on this subject based on the ideXlab platform.
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SEAL - UNIFAC Group Interaction prediction for ionic liquid-thiophene based systems using genetic algorithm
Lecture Notes in Computer Science, 2010Co-Authors: Surya Singh, Ramalingam Anantharaj, Tamal BanerjeeAbstract:The Group Interaction Parameter prediction of Ionic Liquids(IL's) with thiophene (C4H4S) and other hydrocarbons are essential to generate (Liquid Liquid Equilibria) LLE through UNIFAC model. UNIFAC model is highly non-convex and can have several local extrema. In this work, the structural Group Interaction Parameters have been calculated for [OMIM][BF4] + thiophene + hydrocarbons and [OMIM] [BTI] + thiophene + hydrocarbons systems through regression using GA. The obtained LLE data has been correlated with reported values and it was observed that the cumulative RMSD(root mean square deviation) of ten ternary systems used for regression were 3.01% and 3.65% for [OMIM][BF4] and [OMIM]BTI] based system respectively. Further, the obtained Interaction Parameters were used to correlate the experimental LLE data for four ternary systems which were not used for regression. These systems having a total of 40 tie lines gave a very satisfactory RMSD of 1.76 to 3.99% between reported and predicted composition.
Surya Singh - One of the best experts on this subject based on the ideXlab platform.
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SEAL - UNIFAC Group Interaction prediction for ionic liquid-thiophene based systems using genetic algorithm
Lecture Notes in Computer Science, 2010Co-Authors: Surya Singh, Ramalingam Anantharaj, Tamal BanerjeeAbstract:The Group Interaction Parameter prediction of Ionic Liquids(IL's) with thiophene (C4H4S) and other hydrocarbons are essential to generate (Liquid Liquid Equilibria) LLE through UNIFAC model. UNIFAC model is highly non-convex and can have several local extrema. In this work, the structural Group Interaction Parameters have been calculated for [OMIM][BF4] + thiophene + hydrocarbons and [OMIM] [BTI] + thiophene + hydrocarbons systems through regression using GA. The obtained LLE data has been correlated with reported values and it was observed that the cumulative RMSD(root mean square deviation) of ten ternary systems used for regression were 3.01% and 3.65% for [OMIM][BF4] and [OMIM]BTI] based system respectively. Further, the obtained Interaction Parameters were used to correlate the experimental LLE data for four ternary systems which were not used for regression. These systems having a total of 40 tie lines gave a very satisfactory RMSD of 1.76 to 3.99% between reported and predicted composition.
Jean-noël Jaubert - One of the best experts on this subject based on the ideXlab platform.
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Development of a Predictive Equation of State for CO2 + Ethyl Ester Mixtures Based on Critical Points Measurements
Journal of Chemical and Engineering Data, 2014Co-Authors: Niramol Juntarachat, Romain Privat, Lucie Coniglio, Jean-noël JaubertAbstract:To design and optimize the noncatalytic supercritical process for biodiesel production based on ethanolysis and using carbon dioxide as a cosolvent, thermodynamic models are required to predict the fluid phase equilibria of the various mixtures involved within. This work is an attempt to extend the PPR78 predictive cubic equation of state to CO2+ ethyl ester systems. To do so, 105 mixture critical points of 11 CO2+ (saturated and unsaturated) ethyl ester mixtures were preliminary measured using a synthetic-dynamic apparatus. With the use of these data as well as vaporliquid equilibrium data collected in the open literature, 2 new Groups were added to the PPR78 model (the ester Group -COO and the ethyl acetate Group) and 10 PPR78 Group-Interaction Parameter values were determined. Although the PPR78 model offers a good predictive capacity, it is observed that the prediction may deteriorate with the ethyl ester chain length or the presence of double C=C bonds.
John E. Coon - One of the best experts on this subject based on the ideXlab platform.
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Group contribution simplified hole theory equation of state for liquid polymers and solvents and their solutions
Fluid Phase Equilibria, 1998Co-Authors: Wenchuan Wang, Xiangling Liu, Chongli Zhong, Chorng H. Twu, John E. CoonAbstract:Abstract The Group contribution (GC) approach was incorporated into the simplified hole theory equation of state (SHT EOS) for polymers, solvents, and polymer–solvent solutions, proposed by the authors previously. The Group Parameters for polymers and solvents were obtained for the description of the PVT relationship for 59 polymers and 59 solvents with remarkably better prediction accuracy, compared with the GC-Flory and GCLF EOSs. Furthermore, a binary Group Interaction Parameter matrix containing 110 Parameters were recommended for the prediction of weight fraction activity coefficients (WFACs) for polymer–solvent solutions. The prediction results for 96 data sets indicate that the GCSHT EOS is superior to the GCLF EOS with the grand average 6.7% against 14.5% for the latter.
