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Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models.

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Title: Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models.
Authors: Pereira, C.G.1,2 camila@eq.ufrn.br, Ferrando, N.2, Lugo, R.2, Mougin, P.2, de Hemptinne, J.C.2
Source: Journal of Supercritical Fluids. Dec2016, Vol. 118, p64-78. 15p.
Subjects: Phase equilibrium, Biomass energy, Thermodynamics, Molecular dynamics, Fluid dynamics
Abstract: In this work an analysis of the predictive capacity of two molecular models was evaluated on phase equilibrium of systems involved in the biofuel processing. Group Contribution- Polar Perturbed- Chain Statistical Associating Fluid Theory (GC-PPC-SAFT) and Monte Carlo simulation were used. Predictive multiphase equilibria at low and high pressures were computed for alcohol + ethyl or methyl esters, alcohol + glycerol, water + glycerol and ethanol + water. An analysis of different association schemes of glycerol was performed. Heat of mixing was also used to assess the behavior of some systems. The predictions showed to be consistent with VLE data, with deviations <5% for alcohols + esters and alcohols + glycerol, water + glycerol; and 5.4% for ethanol + water. Studies using heats of mixing predicted by GC-PPC-SAFT and structural information provided by molecular simulation indicated the Scheme 4C is the most appropriate to describe the glycerol molecule. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Supercritical Fluids is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 117800670
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models.
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  Data: In this work an analysis of the predictive capacity of two molecular models was evaluated on phase equilibrium of systems involved in the biofuel processing. Group Contribution- Polar Perturbed- Chain Statistical Associating Fluid Theory (GC-PPC-SAFT) and Monte Carlo simulation were used. Predictive multiphase equilibria at low and high pressures were computed for alcohol + ethyl or methyl esters, alcohol + glycerol, water + glycerol and ethanol + water. An analysis of different association schemes of glycerol was performed. Heat of mixing was also used to assess the behavior of some systems. The predictions showed to be consistent with VLE data, with deviations &lt;5% for alcohols + esters and alcohols + glycerol, water + glycerol; and 5.4% for ethanol + water. Studies using heats of mixing predicted by GC-PPC-SAFT and structural information provided by molecular simulation indicated the Scheme 4C is the most appropriate to describe the glycerol molecule. [ABSTRACT FROM AUTHOR]
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  Data: &lt;i&gt;Copyright of Journal of Supercritical Fluids is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder&#39;s express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.&lt;/i&gt; (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.supflu.2016.07.025
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 15
        StartPage: 64
    Subjects:
      – SubjectFull: Phase equilibrium
        Type: general
      – SubjectFull: Biomass energy
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Fluid dynamics
        Type: general
    Titles:
      – TitleFull: Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models.
        Type: main
  BibRelationships:
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      – PersonEntity:
          Name:
            NameFull: Pereira, C.G.
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            NameFull: Ferrando, N.
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            NameFull: Lugo, R.
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            NameFull: Mougin, P.
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            NameFull: de Hemptinne, J.C.
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          Dates:
            – D: 01
              M: 12
              Text: Dec2016
              Type: published
              Y: 2016
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              Value: 08968446
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              Value: 118
          Titles:
            – TitleFull: Journal of Supercritical Fluids
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