Simultaneous modeling of VLE, LLE and VLLE of CO2 and 1, 2, 3 and 4 alkanol containing mixtures using GC-PPC-SAFT EOS

NguyenHuynh, D.; Passarello, Jean-Philippe; Hemptinne, J.-C. de; Volle, Fabien; Tobaly, Pascal

doi:10.1016/j.supflu.2014.07.022

Cited by 38 publications

(29 citation statements)

References 73 publications

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“…Indeed in a recent work NguyenHuynh et al [78], illustrated, using the GC-PPC-SAFT, that very good results could be obtained for mixtures of CO 2 and alcohols if CO 2 was assumed to have two cross sites. Similarly Figure 10 illustrate the predictions (k ij = 0) with qCPA for the CO 2 + ethanol mixture and the vapor mixture using zero, one or two cross association sites.…”

mentioning

confidence: 99%

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Bjørner

Kontogeorgis

2016

Fluid Phase Equilibria

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The cubic plus association (CPA) equation of state (EoS) is extended to include quadrupolar interactions. The quadrupolar term is based on a modification of the perturbation terms by Larsen et al. (Mol. Phys. 1977, 33, 4, 987) for a hard sphere fluid with a symmetric point quadrupole moment. The new quadrupolar CPA (qCPA) can be used without introducing any additional pure compound parameters. Alternatively a single additional adjustable parameter can be employed.To evaluate qCPA several pure compound properties are predicted. The model is furthermore evaluated for its ability to predict and correlate binary vapor-liquid equilibria (VLE) and liquid-liquid equilibria (LLE) of mixtures containing CO 2 and hydrocarbons, water, alcohols, or selected quadrupolar compounds.The results indicate that most pure compound property predictions are satisfactory but similar to other CPA approaches. When binary mixtures are con- qCPA can accurately correlate both the phase behaviour of CO 2 + hydrocarbon mixtures as well as mixtures of CO 2 + a self-associating compound.

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mentioning

confidence: 99%

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Bjørner

Kontogeorgis

2016

Fluid Phase Equilibria

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“…The numerous modeling attempts in literature ,,− attest to the difficulty with which CO 2 + 1-alkanol mixtures are modeled. These systems are complicated by the multiplicity of both polar and association interactions: beyond the normal dispersion forces present between all molecules, CO 2 has a significant quadrupole moment, while the 1-alkanols are dipolar molecules that self-associate.…”

Section: Resultsmentioning

confidence: 99%

A Quadrupolar SAFT-VR Mie Approach to Modeling Binary Mixtures of CO₂ or Benzene with n-Alkanes or 1-Alkanols

2020

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SAFT-VR Mie is extended to quadrupolar molecules and their mixtures by incorporating an explicit Helmholtz contribution for quadrupole−quadrupole interactions. Two quadrupolar terms are considered: the quadrupolar theory of Larsen and coworkers, and that of Gross, yielding VRM-L and VRM-G, respectively. Each model requires an additional parameter for quadrupolar molecules. The two quadrupolar models are evaluated by means of their ability to model the following binary systems: CO 2 or benzene with n-alkanes or 1-alkanols and binary mixtures of quadrupolar molecules. VRM-L and VRM-G offer significant improvements over nonpolar SAFT-VR Mie in describing the VLE of the CO 2 + n-alkane systems, while only the benzene + n-hexane system requires the additional quadrupolar term for accurate description. Cross-association in CO 2 + 1-alkanol systems is accounted for by fine-tuning the association parameters of CO 2 , resulting in an improved description of these systems using VRM-G. Less promising results are obtained with VRM-L. VRM-L and VRM-G can describe benzene + 1-alkanol systems without cross-association. The quadrupolar models can qualitatively represent the VLLE of CO 2 + n-alkane and CO 2 + 1-alkanol systems. Good predictions of the CO 2 + benzene system are obtained with both VRM-L and VRM-G when only CO 2 is modeled as quadrupolar.

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“…This work propose the use of the GC-ePPC-SAFT electrolyte model by Rozmus et al [90,113] as a basis. It is based on PC-SAFT [56] and extended to polar molecules [114][115][116] of Jog and Chapman theory for multipolar molecules [117] ("`? bH .…”

Section: The Saft Equation Of Statementioning

confidence: 99%

“…The detailed mathematical expressions of the individual terms can be found in the original papers and are omitted here. Further details related to GC-PPC-SAFT can be obtained in refs [114][115][116][121][122][123][124][125][126][127]127]. Parameters for the GC-PPC-SAFT have been determined in previous papers while the parameters that are used in this work are presented here in table 3-5.…”

Section: The Saft Equation Of Statementioning

confidence: 99%

Modeling of mixed-solvent electrolyte systems

Ahmed

Ferrando

Hemptinne

et al. 2018

Fluid Phase Equilibria

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Models for mixed-solvent strong electrolytes, using an equation of state (EoS) are reviewed in this work. Through the example of ePPC-SAFT (that includes a Born term and ionic association), the meaning and the effect of each contribution to the solvation energy and the mean ionic activity coefficient are investigated. The importance of the dielectric constant is critically reviewed, with a focus on the use of a salt-concentration dependent function. The parameterization is performed using two adjustable parameters for each ion: a minimum approach distance () and an association energy (). These two parameters are optimized by fitting experimental activity coefficient and liquid density data, for all alkali halide salts simultaneously, in the range 298K to 423K. The model is subsequently tested on a large number of available experimental data, including salting out of Methane/Ethane/CO 2 /H 2 S. In all cases the deviations in bubble pressures were below 20% AADP. Predictions of vapor-liquid equilibrium of mixed solvent electrolyte systems containing methanol, ethanol are also made where deviations in bubble pressures were found to be below 10% (AADP).

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Simultaneous modeling of VLE, LLE and VLLE of CO2 and 1, 2, 3 and 4 alkanol containing mixtures using GC-PPC-SAFT EOS

Cited by 38 publications

References 73 publications

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

A Quadrupolar SAFT-VR Mie Approach to Modeling Binary Mixtures of CO₂ or Benzene with n-Alkanes or 1-Alkanols

Modeling of mixed-solvent electrolyte systems

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Simultaneous modeling of VLE, LLE and VLLE of CO2 and 1, 2, 3 and 4 alkanol containing mixtures using GC-PPC-SAFT EOS

Cited by 38 publications

References 73 publications

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

A Quadrupolar SAFT-VR Mie Approach to Modeling Binary Mixtures of CO2 or Benzene with n-Alkanes or 1-Alkanols

Modeling of mixed-solvent electrolyte systems

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A Quadrupolar SAFT-VR Mie Approach to Modeling Binary Mixtures of CO₂ or Benzene with n-Alkanes or 1-Alkanols