Extension of the group contribution associating equation of state to mixtures containing phenol, aromatic acid and aromatic ether compounds

Espinosa, S.; Diaz, M. Soledad; Fornari, Tiziana

doi:10.1016/j.fluid.2005.02.007

Cited by 20 publications

(40 citation statements)

References 59 publications

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“…Tables 2 and 3 present, respectively, the binary interaction parameters (k * ij and k ij ) and the non-randomness parameters (α ij and α ji ). Tables 1-3 summarize the parameters reported in the literature [7][8][9][10]12,13,[15][16][17][18][19].…”

Section: Summary Of Available Parametersmentioning

confidence: 99%

“…Using the parameters reported in Tables 1-3, the phase equilibria of a large number of binary or multicomponent mixtures can be represented. The reader is referred to the literature [7][8][9][10]12,13,[15][16][17][18][19] in order to obtain a detailed explanation of the systems, type of equilibrium data, temperature and pressure ranges, number of data points, etc. employed in the regression of parameters collected in Tables 1-3.…”

Section: Summary Of Available Parametersmentioning

confidence: 99%

“…Since the development of the GC-EoS model several authors have reported new parameters [7][8][9][10][11][12][13][14][15][16][17][18][19], extending considerably the number and type of systems that can be represented. For example, parameters for olefin groups were given by Pusch and Schmelzer [12]; Schmelzer et al [13] reported pure group and binary interaction parameters for the phenol ACOH group; Espinosa et al [9] extended the model to include the ester CH 2 COO, ether CH 2 O and triglyceride (CH 2 COO) 2 CHCOO groups, etc.…”

Section: Introductionmentioning

confidence: 99%

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Revision and summary of the group contribution equation of state parameter table: Application to edible oil constituents

Fornari

2007

Fluid Phase Equilibria

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Section: Summary Of Available Parametersmentioning

confidence: 99%

Section: Summary Of Available Parametersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Revision and summary of the group contribution equation of state parameter table: Application to edible oil constituents

Fornari

2007

Fluid Phase Equilibria

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“…On the other hand, good data correlation were obtained using the Wilson, the NRTL, and the UNIQUAC models (not predictive). Espinosa et al [9] applied the Group Contribution Associating Equation of State (GCA-EoS) to predict the phase equilibria of different phenol derivative systems; however, this work did not involve the mixtures evaluated here.…”

Section: Introductionmentioning

confidence: 99%

Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium

Pereira

Féjean

Betoulle

et al. 2018

Fluid Phase Equilibria

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In the present work, new experimental data of guaiacol mixture with methane were investigated. The results have been evaluated using several thermodynamic approaches. Predictive calculations using the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain-Statistical Associating Fluid Theory) equation of state and Molecular Simulation using the AUA4 force field were performed. Data from literature for the binary systems of guaiacol with CO 2 , ethanol, octanol, acetone, butyl acetate and water were used to evaluate the thermodynamic models. The effect of the association scheme is discussed at length. Predictive phase equilibrium for systems containing small toxic compounds, such as hydrogen, carbon monoxide, hydrogen sulfide and ammonia were also performed. In GC-PPC-SAFT, two configurations of associative sites for guaiacol were considered. The predicted values showed to be consistent with new experimental data. The effect of conformational structure of guaiacol on phase equilibria was detected.

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“…Previous works have demonstrated the capability of the GC‐EoS model to represent high‐pressure phase equilibria in mixtures containing CO 2 and lipid‐type products such as triacylglycerides,22 tocopherols,23 fatty acid alkyl esters,10 and squalene,12 and so on. Providing the adequate parameter table a large number of substances can be represented by using the group contribution approach.…”

Section: Introductionmentioning

confidence: 99%

Simulation and optimization of supercritical fluid purification of phytosterol esters

et al. 2009

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in Wiley InterScience (www.interscience.wiley.com).Supercritical carbon dioxide extraction to separate phytosterol esters from fatty acid esters and tocopherols was simulated and optimized using the group contribution equation of state. Experimental extraction data at 328 K, pressures ranging from 200 to 280 bar and solvent-to-feed ratio around 25, was employed to verify the performance of the thermodynamic model. The raw material is the product obtained after a twostep enzymatic reaction carried out on soybean oil deodorizer distillates, and contains mainly fatty-acid ethyl esters, tocopherols and phytosterol esters. The extraction process was simulated using model substances to represent the complex multicomponent feed material. Nonlinear programming techniques were applied to find out optimal process conditions for a steady-state countercurrent process with partial reflux of the extract. The process optimization procedure predicts that a product with 94.2 wt % of phytosterol ester purity and 80% yield could be achieved. 2009 American Institute of Chemical Engineers AIChE J, 55: 1023AIChE J, 55: -1029AIChE J, 55: , 2009 Keywords: phytosterol esters, countercurrent extraction, phase equilibria, supercritical process, group contribution Introduction Plant sterols, stanols and their esters have received increasing attention during the last decade because of their beneficial physiological functions in humans. [1][2][3][4] In general, esterified sterols and stanols are preferred than their free forms. 5 The practical applications of free phytosterols in foods are limited by their low solubility in lipid-type foods, their crystalline structure and their easy reactivity. For example, the solubility of phytosterols in edible oils is very low (2-3%), while their melting points are rather high (413-423 K). 4 Esterification of phytosterols can be used to produce a more soluble product, which can be incorporated in fat-based products, but maintaining phytosterol bioefficiency.In previous work, 6 soybean oil deodorizer distillate (SODD) was enzymatically modified to obtain a product mixture containing mainly phytosterol esters, tocopherols, and fatty acid ethyl esters. Then, carbon dioxide supercritical fluid extraction (CO 2 -SFE) of this mixture was employed in order to produce a raffinate product comprised mainly of phytosterol esters.7 SFE demonstrated to be an efficient fractionation process, since a raffinate product with 82.4 wt % of phytosterol esters at 250 bar, 328 K and solvent-to-feed ratio of 35 was obtained in a one-meter packed column (without reflux).This work presents the thermodynamic modeling of the countercurrent CO 2 -SFE process of a raw material comprising phytosterol esters, tocopherols and fatty acid ethyl esters (the enzymatic modified SODD). The analysis carried out in our laboratory provided the following composition (weight basis): fatty-acid ethyl esters (FAEE) 30.0%, tocopherols (TOC) 17.5%, phytosterol esters (PE) 38.6% and minor amounts of triacylglycerides (4.2%), squalene (3.3%), free f...

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Extension of the group contribution associating equation of state to mixtures containing phenol, aromatic acid and aromatic ether compounds

Cited by 20 publications

References 59 publications

Revision and summary of the group contribution equation of state parameter table: Application to edible oil constituents

Revision and summary of the group contribution equation of state parameter table: Application to edible oil constituents

Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium

Simulation and optimization of supercritical fluid purification of phytosterol esters

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