Analysis and Application of GC Plus Models for Property Prediction of Organic Chemical Systems

Publication: Research - peer-reviewJournal article – Annual report year: 2011

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In this paper, a detailed analysis of the performance and trends of predictions of vapour–liquid phase equilibrium with the UNIFAC-CI model, employing a method to predict missing group interaction parameters (GIPs) through the use of connectivity indices, are presented. The cases where the model using the predicted GIPs perform well and cases where the performance is unreliable are investigated. The causes for the unreliable performance of the UNIFAC-CI model are explained and results from one of the remedies that gave very good results are presented. The extrapolation features of the UNIFAC-CI model with the predicted GIPs in solid–liquid phase equilibria calculations involving precipitation of organic chemicals are also presented. Finally, the application of the GCPlus approach to reference modified UNIFAC (Dortmund) model is presented in terms of new and extended parameter tables.
Original languageEnglish
JournalFluid Phase Equilibria
Publication date2011
Volume302
Pages274-283
ISSN0378-3812
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 5

Keywords

  • Property prediction, Phase equilibrium, GCPlus, Organic chemical system
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