Cunico, Larissa

Gani, Rafiqul

Perederic, Olivia Ana

Sarup, Bent

Woodley, John

In recent years, utilization of fats and oils has started to shift towards the bioindustrymakingthem one of the most important renewable materials for the future chemical industry, and leadingto oils and fats industry expansion along with a scale reorientation from local to largescaleindustry [1]. Such developments have led to new challenges regarding the design anddevelopment of better performing processes and products. Despite the advances in propertymodelling and process design techniques available via different computeraidedmethods andtools for the chemical and petrochemical industries, the oleochemical industry is not able toexploit this knowledge due to a lack of experimental data and property models within commercialsoftware applications and the ability to describe accurately the phase behaviour of systems withlipids. Over the past years, new methods and models for predicting single properties andtemperature dependent properties (e.g. critical properties [2], viscosity [3], heat capacity [4], heatof vaporization [4], [5], vapour pressure [5]) have been reported. Likewise, another important modelling task is phase equilibria prediction which is directly related to process synthesis,modelling and simulation. An important aspect in phase equilibria prediction is represented byquality of the data used for regression of model parameters. In previous work, Cunico et al. [5]applied several consistency tests for VLE data sets involving lipids that are available in openliterature and their results show that only 3% of the analysed data sets have quality factors over0.5 (where the quality factor varies between 0 – minimum, and 1 – maximum) [5].In this work, our available extended CAPEC Lipids Database and CAPEC Lipids MixturesDatabase is used for revising the Original UNIFAC model group contribution parameters for lipidsby proposing new values, aimed to offer a better prediction of phase equilibria calculation(vapourliquidequilibrium VLE, solidliquidequilibrium, SLE). The regression of the newparameters is done using carefully selected VLE data sets, screened out for possible erroneousdata. VLE data selection is performed based on the quality factor given by the differentconsistency tests available in ThermoData Engine (TDE) from NIST. More than 60 VLE data setsconsisting of over 600 data points, available in CAPEC LIPIDS Mixture Database, are used for theregression of the 54 binary interaction parameters corresponding to 10 groups for OriginalUNIFAC model. Note that only 10 groups are needed to represent all the lipids data sets.However, to allow a better performance of the model for this type of systems, two new groupswere introduced: one group is describing the behaviour of hydroxyl within mono and diglycerides(OHacyl) and another one is describing the glycerol molecule (GLY). The parameters are testedand evaluated on VLE and SLE data and by using a cross validation method. Compared tooriginal UNIFAC, the performance of the new parameters for the lipids systems present asubstantial improvement in phase equilibria predictions

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Downloaded from orbit.dtu.dk on: Dec 20, 2017Phase Equilibria Prediction for Systems Containing LipidsAna Perederic, Olivia; Cunico, Larissa; Sarup, Bent; Woodley, John; Gani, RafiqulPublication date:2016Document VersionPeer reviewed versionLink back to DTU OrbitCitation (APA):Ana Perederic, O., Cunico, L., Sarup, B., Woodley, J., & Gani, R. (2016). Phase Equilibria Prediction forSystems Containing Lipids. Abstract from 2016 AIChE Annual Meeting, San Francisco, CA, United States.11/30/2016 Abstract: Phase Equilibria Prediction for Systems Containing Lipids (2016 Annual Meeting)https://aiche.confex.com/aiche/2016/webprogram/Paper455103.html 1/2StartAt­A­GlanceBrowse by DayBrowse by TopicsAuthor IndexKeyword IndexPersonal SchedulerAnnual MeetingWebpage455103  Phase Equilibria Prediction for Systems Containing LipidsMonday, November 14, 2016Grand Ballroom B (Hilton San Francisco Union Square)Olivia Ana Perederic1, Larissa P. Cunico1, Bent Sarup2, John M. Woodley1 and Rafiqul Gani1,(1)Department of Chemical and Biochemical Engineering, Technical University of Denmark, DK­2800 Lyngby, Denmark, (2)Vegetable Oil Technology Business Unit, Alfa Laval Copenhagen A/S,Søborg, DenmarkIn recent years, utilization of fats and oils has started to shift towards the bio­industry makingthem one of the most important renewable materials for the future chemical industry, and leadingto oils and fats industry expansion along with a scale reorientation from local to large­scaleindustry [1]. Such developments have led to new challenges regarding the design anddevelopment of better performing processes and products. Despite the advances in propertymodelling and process design techniques available via different computer­aided methods andtools for the chemical and petrochemical industries, the oleochemical industry is not able toexploit this knowledge due to a lack of experimental data and property models within commercialsoftware applications and the ability to describe accurately the phase behaviour of systems withlipids. Over the past years, new methods and models for predicting single properties andtemperature dependent properties (e.g. critical properties [2], viscosity [3], heat capacity [4], heatof vaporization [4], [5], vapour pressure [5]) have been reported. Likewise, another importantmodelling task is phase equilibria prediction which is directly related to process synthesis,modelling and simulation. An important aspect in phase equilibria prediction is represented byquality of the data used for regression of model parameters. In previous work, Cunico et al. [5]applied several consistency tests for VLE data sets involving lipids that are available in openliterature and their results show that only 3% of the analysed data sets have quality factors over0.5 (where the quality factor varies between 0 – minimum, and 1 – maximum) [5].In this work, our available extended CAPEC Lipids Database and CAPEC Lipids MixturesDatabase is used for revising the Original UNIFAC model group contribution parameters for lipidsby proposing new values, aimed to offer a better prediction of phase equilibria calculation(vapour­liquid equilibrium VLE, solid­liquid equilibrium, SLE). The regression of the newparameters is done using carefully selected VLE data sets, screened out for possible erroneousdata. VLE data selection is performed based on the quality factor given by the differentconsistency tests available in ThermoData Engine (TDE) from NIST. More than 60 VLE data setsconsisting of over 600 data points, available in CAPEC LIPIDS Mixture Database, are used for theregression of the 54 binary interaction parameters corresponding to 10 groups for OriginalUNIFAC model. Note that only 10 groups are needed to represent all the lipids data sets.However, to allow a better performance of the model for this type of systems, two new groupswere introduced: one group is describing the behaviour of hydroxyl within mono and diglycerides(OHacyl) and another one is describing the glycerol molecule (GLY). The parameters are testedand evaluated on VLE and SLE data and by using a cross validation method. Compared tooriginal UNIFAC, the performance of the new parameters for the lipids systems present asubstantial improvement in phase equilibria predictions.Keywords: Lipids, phase equilibria, original UNIFACRefrences:1. De Greyt W., “Edible Oil Refining: Current and Future Technologies” in Edible Oil Processing,2nd ed., Hamm W., Hamilton R. J., Calliauw G. editors. Oxford: John Wiley & Sons, 201311/30/2016 Abstract: Phase Equilibria Prediction for Systems Containing Lipids (2016 Annual Meeting)https://aiche.confex.com/aiche/2016/webprogram/Paper455103.html 2/2Follow Us LinkedIn Twitter Facebook YouTube Flickr Slide Share2. Marrero J., Gani R., “Group­contribution based estimation of pure component properties”, FluidPhase Equilibria, 2001, 183–184, 183–208.3. Ceriani R., Gonçalves C. B., Coutinho J. A. P., “Prediction of viscosities of fatty compounds andbiodiesel by group contribution”, Energy and Fuels, 2009, 25(8), 3712–3717.4. Ceriani R., Gani R., Meirelles J. A., “Prediction of heat capacities and heats of vaporization oforganic liquids by group contribution methods”, Fluid Phase Equilibria, 2009, 283(1­2), 49­55.5. Cunico L., Ceriani R., Sarup B., O’Connell J. P., Gani R., “Data, analysis and modelling ofphysical properties for process design of systems involving lipids”, Fluid Phase Equilibria, 2014,362, 318­327.Extended Abstract: File Not UploadedSee more of this Session: Poster Session: Thermodynamics and Transport Properties (Area 1A)See more of this Group/Topical: Engineering Sciences and FundamentalsAbout   Join AIChE   Global   Contact   Advertise   Tools   Press   Privacy & Security   Code of Ethics   SitemapCopyright © American Institute of Chemical Engineers. All rights reserved.

Phase Equilibria Prediction for Systems Containing Lipids

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Phase Equilibria Prediction for Systems Containing Lipids

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