GCA-EOS extension to mixtures of phenol ethers and derivatives with hydrocarbons and water

Sánchez, Francisco Adrián; Ille, Yannik; Dahmen, Nicolaus; Pereda, Selva

doi:10.1016/j.fluid.2019.02.017

Cited by 11 publications

(16 citation statements)

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“…As mentioned in section , to model the phase equilibria of lignin monomers by group contribution, several groups and their binary interactions are needed. Up to this work, all the groups and most of the binary interaction parameters of the GCA-EOS have already been defined elsewhere. ,,,,, Nonetheless, in this work, the binary interaction between aromatic hydroxyl and alkoxy groups are fitted, as well as that of these two groups with the alcohol and ketone groups. Figure shows the groups needed to model lignin derived monomers together with the sources of GCA-EOS parameters, those from previous works and the ones fitted in this work.…”

Section: Resultsmentioning

confidence: 99%

“…(b) Phenol ethers: − (◇) anisole, (○) ethoxybenzene, (+) 4-methylanisole, and (■) 2,4-dimethylanisole. Solid lines: calculations with GCA-EOS with parameters from Sánchez et al , …”

Section: Resultsmentioning

confidence: 99%

“…All the groups needed to assemble lignin monomers were assessed in previous works. In this regard, Skjold-Jørgensen reports parameters for the nonassociating groups, while Sánchez et al ,, report those for phenol and anisole derivatives. In addition, Soria et al provide parameters to model the aliphatic alcohol group and water.…”

Section: Thermodynamic Modelingmentioning

confidence: 99%

“…Typical examples are the alkoxy and ketone groups (electron donors) in mixtures with water, phenols, or alcohols (electron donors and acceptors). In this work, all of the self-association and some cross-association parameters have been taken from the literature, ,,, including those for water (H 2 O), alcohols (OH), and aromatic hydroxyl groups (AOH and o -AOH, where o -AOH is exclusive for ortho -substituted phenols). Figure illustrates the group assembly of some of the molecules of interest, together with their corresponding association sites.…”

Section: Thermodynamic Modelingmentioning

confidence: 99%

See 3 more Smart Citations

Multiphase Equilibria Modeling of Fast Pyrolysis Bio-Oils. Group Contribution Associating Equation of State Extension to Lignin Monomers and Derivatives

Ille

Sánchez

Dahmen

et al. 2019

Ind. Eng. Chem. Res.

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Fast pyrolysis is a promising route to using biomass as a source of renewable energy and chemicals. For economic feasibility, this process has to be optimized with regard to product yield and handling. One of the big challenges in detailed process design is the complexity of biomass derived liquid mixtures, since they comprise hundreds of different organo-oxygenated chemicals, such as alcohols, ketones, aldehydes, furans, sugar derivatives, and also aromatic components if lignocellulosic biomass is processed. To model such a system, and to predict its phase behavior, an advanced thermodynamic model is required. In this work, we extend the group contribution associating equation of state (GCA-EOS) to lignin monomers and their aromatic derivatives. Results show that GCA-EOS is able to handle this new family of organic compounds, not only their vapor−liquid equilibrium with other molecules typically found in the fast pyrolysis bio-oils, but also the liquid−liquid and solid−liquid equilibria.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Thermodynamic Modelingmentioning

confidence: 99%

Section: Thermodynamic Modelingmentioning

confidence: 99%

See 2 more Smart Citations

Multiphase Equilibria Modeling of Fast Pyrolysis Bio-Oils. Group Contribution Associating Equation of State Extension to Lignin Monomers and Derivatives

Ille

Sánchez

Dahmen

et al. 2019

Ind. Eng. Chem. Res.

Self Cite

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“…When the packing fraction is assumed to be universal, g = constant, as applied by Mengarelli, GCA, , and Hao and Chen, Δ g = 0 and the equation becomes ln nobreak0em.25em⁡ γ k assoc = prefix∑ true.25ex site types i on k N i B ( ln true( X i X i ° true) − 1 − X i ° 2 ) + 1 2 ρ ρ k ° ∑ true.25ex site types i x host .25em i N i B ( 1 − X i ) …”

Section: Models In Current Engineering Practice and Association Theorymentioning

confidence: 99%

Wertheim’s Association Theory for Phase Equilibrium Modeling in Chemical Engineering Practice

Lira

Elliott

Gupta

et al. 2022

Ind. Eng. Chem. Res.

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Association and complex formation are the most important contributors to nonidealities in modeling phase equilibria. Models based on Wertheim's association theory are reviewed in the context of current industrial practice, showing great promise in resolving many of the shortcomings of the currently available models. Several pitfalls of common models are highlighted, showing the advantages of association theory. Infinite dilution activity coefficients can provide valuable insights into the liquid phase nonidealities. Trends for various mixture classifications are tabulated and explained simply in terms of "differences in molecular association". The need for a systematic procedure to characterize association parameters is cited as the most important barrier to broader implementation of these models. Improper characterizations can undermine the advantages of association theory, possibly confusing whether it offers any advantage. Resolving these issues will improve traditional small molecule phase equilibrium modeling and many other applications as well.

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First principles prediction of NRTL binary interaction parameters for furfural derivatives

Joos,

Lugo,

Sabbe

et al. 2023

AIChE Journal

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Biobased molecules constitute sustainable alternatives for fossil‐based chemicals. However, to allow further valorization, the complex product mixtures resulting from biomass processing typically require downstream separation. Although many (semi)empirical thermodynamic models, like NRTL, are available for separation process design, their application for biobased molecules is hampered due to the lack of the necessary data to determine the binary interaction parameters used in these models. Therefore, in this work a case study comprising a set of furfural derivates has been used to showcase a methodology to efficiently determine these parameters. Based on first principles, COSMO‐RS is used to generate a dataset of thermodynamic activities, which is subsequently used to regress the NRTL model against. Comparison of NRTL‐HOC simulated vapor–liquid equilibria (VLE's) with experimental VLE's showed excellent agreement, confirming that COSMO‐RS can be used to extend the use of (semi)‐empirical models toward applications involving biobased molecules of which limited experimental data is available.

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GCA-EOS extension to mixtures of phenol ethers and derivatives with hydrocarbons and water

Cited by 11 publications

References 48 publications

Multiphase Equilibria Modeling of Fast Pyrolysis Bio-Oils. Group Contribution Associating Equation of State Extension to Lignin Monomers and Derivatives

Multiphase Equilibria Modeling of Fast Pyrolysis Bio-Oils. Group Contribution Associating Equation of State Extension to Lignin Monomers and Derivatives

Wertheim’s Association Theory for Phase Equilibrium Modeling in Chemical Engineering Practice

First principles prediction of NRTL binary interaction parameters for furfural derivatives

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