Liquid–Liquid Equilibrium Measurements for Model Systems Related to Catalytic Fast Pyrolysis of Biomass

doi:https://doi.org/10.1021/acs.jced.6b00625

Title: Liquid–Liquid Equilibrium Measurements for Model Systems Related to Catalytic Fast Pyrolysis of Biomass

Abstract

Here in this paper we report liquid-liquid mutual solubilities for binary aqueous mixtures involving 2-, 3-, and 4-ethylphenol, 2-, 3-, and 4-methoxyphenol, benzofuran, and 1H-indene for the temperature range (300 < T/K < 360). Measurements in the water-rich phase for (2-ethylphenol + water) were extended to T = 440 K to facilitate comparison with literature values. Liquid-liquid equilibrium tie-line determinations were made for four ternary systems involving (water + toluene) mixed with a third component; phenol, 3-ethylphenol, 4-methoxyphenol, or 2,4-dimethylphenol. Literature values at higher temperatures are available for the three (ethylphenol + water) systems, and, in general, good agreement is seen. The ternary system (water + toluene + phenol) has been studied previously with inconsistent results reported in the literature, and one report is shown to be anomalous. All systems are modeled with the predictive methods NIST-Modified-UNIFAC and NIST-COSMO-SAC, with generally good success in the temperature range of interest (300 < T/K < 360). This work is part of a larger project on the testing and development of predictive phase equilibrium models for compound types occurring in catalytic fast pyrolysis of biomass, and background information for the larger project is provided.

Authors:

Jasperson, Louis V. ^[1]; McDougal, Rubin J. ^[1]; Diky, Vladimir ^[2]; Paulechka, Eugene ^[2]; Chirico, Robert D. ^[2]; Kroenlein, Kenneth ^[2]; Iisa, Kristiina ^[3]; Dutta, Abhijit ^[3]

Wiltec Research Company, Provo, UT (United States)
National Inst. of Standards and Technology (NIST), Boulder, CO (United States). Thermodynamics Research Center, Applied Chemicals and Materials Division
National Renewable Energy Lab. (NREL), Golden, CO (United States). National Bioenergy Center

Publication Date:: 2016-11-02

Research Org.:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office

OSTI Identifier:: 1340649

Report Number(s):: NREL/JA-5100-66653
Journal ID: ISSN 0021-9568

Grant/Contract Number:: AC36-08GO28308

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Journal of Chemical and Engineering Data

Additional Journal Information:: Journal Volume: 62; Journal Issue: 1; Journal ID: ISSN 0021-9568

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 09 BIOMASS FUELS; catalytic; fast pyrolysis; biomass

Citation Formats


                    Jasperson, Louis V., McDougal, Rubin J., Diky, Vladimir, Paulechka, Eugene, Chirico, Robert D., Kroenlein, Kenneth, Iisa, Kristiina, and Dutta, Abhijit. Liquid–Liquid Equilibrium Measurements for Model Systems Related to Catalytic Fast Pyrolysis of Biomass.  United States: N. p., 2016. 
        Web.  doi:10.1021/acs.jced.6b00625.

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                    Jasperson, Louis V., McDougal, Rubin J., Diky, Vladimir, Paulechka, Eugene, Chirico, Robert D., Kroenlein, Kenneth, Iisa, Kristiina, & Dutta, Abhijit. Liquid–Liquid Equilibrium Measurements for Model Systems Related to Catalytic Fast Pyrolysis of Biomass.  United States.  https://doi.org/10.1021/acs.jced.6b00625

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                    Jasperson, Louis V., McDougal, Rubin J., Diky, Vladimir, Paulechka, Eugene, Chirico, Robert D., Kroenlein, Kenneth, Iisa, Kristiina, and Dutta, Abhijit. Wed .  
        "Liquid–Liquid Equilibrium Measurements for Model Systems Related to Catalytic Fast Pyrolysis of Biomass".  United States.  https://doi.org/10.1021/acs.jced.6b00625.  https://www.osti.gov/servlets/purl/1340649.

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@article{osti_1340649,

  title        = {Liquid–Liquid Equilibrium Measurements for Model Systems Related to Catalytic Fast Pyrolysis of Biomass},

  author       = {Jasperson, Louis V. and McDougal, Rubin J. and Diky, Vladimir and Paulechka, Eugene and Chirico, Robert D. and Kroenlein, Kenneth and Iisa, Kristiina and Dutta, Abhijit},

  abstractNote = {Here in this paper we report liquid-liquid mutual solubilities for binary aqueous mixtures involving 2-, 3-, and 4-ethylphenol, 2-, 3-, and 4-methoxyphenol, benzofuran, and 1H-indene for the temperature range (300 < T/K < 360). Measurements in the water-rich phase for (2-ethylphenol + water) were extended to T = 440 K to facilitate comparison with literature values. Liquid-liquid equilibrium tie-line determinations were made for four ternary systems involving (water + toluene) mixed with a third component; phenol, 3-ethylphenol, 4-methoxyphenol, or 2,4-dimethylphenol. Literature values at higher temperatures are available for the three (ethylphenol + water) systems, and, in general, good agreement is seen. The ternary system (water + toluene + phenol) has been studied previously with inconsistent results reported in the literature, and one report is shown to be anomalous. All systems are modeled with the predictive methods NIST-Modified-UNIFAC and NIST-COSMO-SAC, with generally good success in the temperature range of interest (300 < T/K < 360). This work is part of a larger project on the testing and development of predictive phase equilibrium models for compound types occurring in catalytic fast pyrolysis of biomass, and background information for the larger project is provided.},

  doi          = {10.1021/acs.jced.6b00625},

  url          = {https://www.osti.gov/biblio/1340649},
  journal      = {Journal of Chemical and Engineering Data},

  issn         = {0021-9568},

  number       = 1,

  volume       = 62,

  place        = {United States},

  year         = {2016},

  month        = {11}

}

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Works referencing / citing this record:

COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS
journal, January 2018

Scheffczyk, J.; Schäfer, P.; Fleitmann, L.
Molecular Systems Design & Engineering, Vol. 3, Issue 4
https://doi.org/10.1039/c7me00125h

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Title: Liquid–Liquid Equilibrium Measurements for Model Systems Related to Catalytic Fast Pyrolysis of Biomass

Abstract

Citation Formats

COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS journal, January 2018

COSMO-CAMPD: a framework for integrated design of molecules and processes based on COSMO-RS
journal, January 2018