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Thermodynamic modeling of hydrogen sulfide solubility in ionic liquids using modified SAFT-VR and PC-SAFT equations of state

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Title: Thermodynamic modeling of hydrogen sulfide solubility in ionic liquids using modified SAFT-VR and PC-SAFT equations of state
Authors: Rahmati-Rostami, Mahboubeh1, Behzadi, Bahman2, Ghotbi, Cyrus1 ghotbi@sharif.edu
Source: Fluid Phase Equilibria. Oct2011, Vol. 309 Issue 2, p179-189. 11p.
Subjects: Hydrogen sulfide, Thermodynamics, Ionic liquids, Solubility, Mathematical models, Equations of state, Fluid dynamics, Molecular weights
Abstract: Abstract: Equations of state based on the statistical associating fluid theory for potentials of variable range (SAFT-VR) and the perturbed chain statistical associating fluid theory (PC-SAFT) have been used to model the PVT behavior of ionic liquids and the solubility of H2S in six imidazolium-based ionic liquids. The studied systems included [bmim][PF6], [hmim][PF6], [bmim][BF4], [hmim][BF4], [bmim][NTF2] and [hmim][NTF2] at various temperatures and pressures. For pure components, parameters of the models have been obtained by fitting the models to experimental data on liquid densities; the average relative deviation between the calculated and experimental densities for ionic liquids is less than 2.42% in the PC-SAFT model and 5.44% in the SAFT-VR approach, the latter which incorporates the square-well potential for short-range interactions. In both models an additional term has been added to account for dipole–dipole interactions between solute molecules resulting from the permanent charges on the chain molecules of the solvents. The model parameters have also been correlated as functions of the molecular weight of the solvents. For binary mixtures of ionic liquids and H2S, the association interactions between H2S molecules and between the ionic liquids and H2S molecules have also been taken into account in both approaches, using binary interaction coefficients. The results show an average deviation of less than 5% in the calculation of the mole fraction of H2S in the ionic liquids. The effect of inclusion of the polar term has been studied for binary systems in both models. [Copyright &y& Elsevier]
Copyright of Fluid Phase Equilibria 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.)
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DbLabel: Engineering Source
An: 65045010
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  Data: Thermodynamic modeling of hydrogen sulfide solubility in ionic liquids using modified SAFT-VR and PC-SAFT equations of state
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  Data: <searchLink fieldCode="AR" term="%22Rahmati-Rostami%2C+Mahboubeh%22">Rahmati-Rostami, Mahboubeh</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Behzadi%2C+Bahman%22">Behzadi, Bahman</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Ghotbi%2C+Cyrus%22">Ghotbi, Cyrus</searchLink><relatesTo>1</relatesTo><i> ghotbi@sharif.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Fluid+Phase+Equilibria%22">Fluid Phase Equilibria</searchLink>. Oct2011, Vol. 309 Issue 2, p179-189. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Hydrogen+sulfide%22">Hydrogen sulfide</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamics%22">Thermodynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Ionic+liquids%22">Ionic liquids</searchLink><br /><searchLink fieldCode="DE" term="%22Solubility%22">Solubility</searchLink><br /><searchLink fieldCode="DE" term="%22Mathematical+models%22">Mathematical models</searchLink><br /><searchLink fieldCode="DE" term="%22Equations+of+state%22">Equations of state</searchLink><br /><searchLink fieldCode="DE" term="%22Fluid+dynamics%22">Fluid dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+weights%22">Molecular weights</searchLink>
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  Data: Abstract: Equations of state based on the statistical associating fluid theory for potentials of variable range (SAFT-VR) and the perturbed chain statistical associating fluid theory (PC-SAFT) have been used to model the PVT behavior of ionic liquids and the solubility of H2S in six imidazolium-based ionic liquids. The studied systems included [bmim][PF6], [hmim][PF6], [bmim][BF4], [hmim][BF4], [bmim][NTF2] and [hmim][NTF2] at various temperatures and pressures. For pure components, parameters of the models have been obtained by fitting the models to experimental data on liquid densities; the average relative deviation between the calculated and experimental densities for ionic liquids is less than 2.42% in the PC-SAFT model and 5.44% in the SAFT-VR approach, the latter which incorporates the square-well potential for short-range interactions. In both models an additional term has been added to account for dipole–dipole interactions between solute molecules resulting from the permanent charges on the chain molecules of the solvents. The model parameters have also been correlated as functions of the molecular weight of the solvents. For binary mixtures of ionic liquids and H2S, the association interactions between H2S molecules and between the ionic liquids and H2S molecules have also been taken into account in both approaches, using binary interaction coefficients. The results show an average deviation of less than 5% in the calculation of the mole fraction of H2S in the ionic liquids. The effect of inclusion of the polar term has been studied for binary systems in both models. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Fluid Phase Equilibria 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.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1016/j.fluid.2011.07.013
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      – Code: eng
        Text: English
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        PageCount: 11
        StartPage: 179
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      – SubjectFull: Hydrogen sulfide
        Type: general
      – SubjectFull: Thermodynamics
        Type: general
      – SubjectFull: Ionic liquids
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      – SubjectFull: Solubility
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      – SubjectFull: Mathematical models
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      – SubjectFull: Equations of state
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      – SubjectFull: Fluid dynamics
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      – SubjectFull: Molecular weights
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      – TitleFull: Thermodynamic modeling of hydrogen sulfide solubility in ionic liquids using modified SAFT-VR and PC-SAFT equations of state
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            NameFull: Rahmati-Rostami, Mahboubeh
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              Text: Oct2011
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