Modelling the solubility of H2S and CO2 in ionic liquids using PC-SAFT equation of state

Research output: Contribution to conferenceSpeech

Abstract

The Perturbed Chain Statistical Association Fluid Theory (PC-SAFT) is used to investigate the solubility of carbon dioxide (CO2) and hydrogen sulfide (H2S) in several methylimidazolium bis (trifluoromethylsulfonyl) imide ionic liquids (ILs) or [Cnmim][NTf2] where n = 2; 4; 6 and 8. The pure component parameters of the studied ILs are estimated by fitting to experimental density data and binary solubility data of acid gases in ILs reported in literature.
Two strategies are examined to model the studied ILs. In the first strategy, ILs are modelled as neutral molecules. As for the second strategy, ILs are modelled as charged ions: imidazolium cation [Cnmim]+ and bis (trifluoromethylsulfonyl) imide anion [NTf2]-. For each strategy, four different self association schemes are examined. The schemes are: non associating, 2-sites, 3-sites and 4-sites scheme. Results indicated that, the inclusion of the association term improves the solubility fit. The 4-sites association scheme with two donors and two acceptors provided the best results for almost all investigated acid gases-IL binary systems with AARD% of (7.48%–2.76%) for H2S-ILs systems and (4.98%–1.45%) for CO2-IL systems. The solubility of acid gases in the ILs is successfully represented using PC-SAFT without the need for any binary interaction parameters if the proper association scheme is selected. The inclusion of the electrolyte term in the second strategy improves the predictive capability of the model by allowing for the examination of the effect of using different cation-anion combinations.

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Ionic Liquids
Equations of state
Ionic liquids
Solubility
Fluids
Association reactions
Imides
Gases
Acids
Anions
Cations
Negative ions
Positive ions
Hydrogen Sulfide
Hydrogen sulfide
Carbon Dioxide
Electrolytes
Carbon dioxide
Ions

Keywords

  • solubility
  • modelling
  • carbon dioxide
  • ionic liquids
  • PC_SAFT
  • equation of state
  • hydrogen sulphide
  • natural gas
  • sour gas
  • acid gas removal

Cite this

Al Fnaish, H., & Lue, L. (2017). Modelling the solubility of H2S and CO2 in ionic liquids using PC-SAFT equation of state. Third International Conference of Ionic liquids in Separation and Purification Technology, Kuala Lumpur, Malaysia.
Al Fnaish, H. ; Lue, L. / Modelling the solubility of H2S and CO2 in ionic liquids using PC-SAFT equation of state. Third International Conference of Ionic liquids in Separation and Purification Technology, Kuala Lumpur, Malaysia.
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title = "Modelling the solubility of H2S and CO2 in ionic liquids using PC-SAFT equation of state",
abstract = "The Perturbed Chain Statistical Association Fluid Theory (PC-SAFT) is used to investigate the solubility of carbon dioxide (CO2) and hydrogen sulfide (H2S) in several methylimidazolium bis (trifluoromethylsulfonyl) imide ionic liquids (ILs) or [Cnmim][NTf2] where n = 2; 4; 6 and 8. The pure component parameters of the studied ILs are estimated by fitting to experimental density data and binary solubility data of acid gases in ILs reported in literature.Two strategies are examined to model the studied ILs. In the first strategy, ILs are modelled as neutral molecules. As for the second strategy, ILs are modelled as charged ions: imidazolium cation [Cnmim]+ and bis (trifluoromethylsulfonyl) imide anion [NTf2]-. For each strategy, four different self association schemes are examined. The schemes are: non associating, 2-sites, 3-sites and 4-sites scheme. Results indicated that, the inclusion of the association term improves the solubility fit. The 4-sites association scheme with two donors and two acceptors provided the best results for almost all investigated acid gases-IL binary systems with AARD{\%} of (7.48{\%}–2.76{\%}) for H2S-ILs systems and (4.98{\%}–1.45{\%}) for CO2-IL systems. The solubility of acid gases in the ILs is successfully represented using PC-SAFT without the need for any binary interaction parameters if the proper association scheme is selected. The inclusion of the electrolyte term in the second strategy improves the predictive capability of the model by allowing for the examination of the effect of using different cation-anion combinations.",
keywords = "solubility, modelling, carbon dioxide, ionic liquids, PC_SAFT, equation of state, hydrogen sulphide, natural gas, sour gas, acid gas removal",
author = "{Al Fnaish}, H. and L. Lue",
year = "2017",
month = "1",
day = "8",
language = "English",
note = "Third International Conference of Ionic liquids in Separation and Purification Technology, ILSEPT 2017 ; Conference date: 08-01-2017 Through 11-01-2017",
url = "https://www.elsevier.com/events/conferences/international-conference-on-ionic-liquids-in-separation-and-purification-technology",

}

Al Fnaish, H & Lue, L 2017, 'Modelling the solubility of H2S and CO2 in ionic liquids using PC-SAFT equation of state' Third International Conference of Ionic liquids in Separation and Purification Technology, Kuala Lumpur, Malaysia, 8/01/17 - 11/01/17, .

Modelling the solubility of H2S and CO2 in ionic liquids using PC-SAFT equation of state. / Al Fnaish, H.; Lue, L.

2017. Third International Conference of Ionic liquids in Separation and Purification Technology, Kuala Lumpur, Malaysia.

Research output: Contribution to conferenceSpeech

TY - CONF

T1 - Modelling the solubility of H2S and CO2 in ionic liquids using PC-SAFT equation of state

AU - Al Fnaish, H.

AU - Lue, L.

PY - 2017/1/8

Y1 - 2017/1/8

N2 - The Perturbed Chain Statistical Association Fluid Theory (PC-SAFT) is used to investigate the solubility of carbon dioxide (CO2) and hydrogen sulfide (H2S) in several methylimidazolium bis (trifluoromethylsulfonyl) imide ionic liquids (ILs) or [Cnmim][NTf2] where n = 2; 4; 6 and 8. The pure component parameters of the studied ILs are estimated by fitting to experimental density data and binary solubility data of acid gases in ILs reported in literature.Two strategies are examined to model the studied ILs. In the first strategy, ILs are modelled as neutral molecules. As for the second strategy, ILs are modelled as charged ions: imidazolium cation [Cnmim]+ and bis (trifluoromethylsulfonyl) imide anion [NTf2]-. For each strategy, four different self association schemes are examined. The schemes are: non associating, 2-sites, 3-sites and 4-sites scheme. Results indicated that, the inclusion of the association term improves the solubility fit. The 4-sites association scheme with two donors and two acceptors provided the best results for almost all investigated acid gases-IL binary systems with AARD% of (7.48%–2.76%) for H2S-ILs systems and (4.98%–1.45%) for CO2-IL systems. The solubility of acid gases in the ILs is successfully represented using PC-SAFT without the need for any binary interaction parameters if the proper association scheme is selected. The inclusion of the electrolyte term in the second strategy improves the predictive capability of the model by allowing for the examination of the effect of using different cation-anion combinations.

AB - The Perturbed Chain Statistical Association Fluid Theory (PC-SAFT) is used to investigate the solubility of carbon dioxide (CO2) and hydrogen sulfide (H2S) in several methylimidazolium bis (trifluoromethylsulfonyl) imide ionic liquids (ILs) or [Cnmim][NTf2] where n = 2; 4; 6 and 8. The pure component parameters of the studied ILs are estimated by fitting to experimental density data and binary solubility data of acid gases in ILs reported in literature.Two strategies are examined to model the studied ILs. In the first strategy, ILs are modelled as neutral molecules. As for the second strategy, ILs are modelled as charged ions: imidazolium cation [Cnmim]+ and bis (trifluoromethylsulfonyl) imide anion [NTf2]-. For each strategy, four different self association schemes are examined. The schemes are: non associating, 2-sites, 3-sites and 4-sites scheme. Results indicated that, the inclusion of the association term improves the solubility fit. The 4-sites association scheme with two donors and two acceptors provided the best results for almost all investigated acid gases-IL binary systems with AARD% of (7.48%–2.76%) for H2S-ILs systems and (4.98%–1.45%) for CO2-IL systems. The solubility of acid gases in the ILs is successfully represented using PC-SAFT without the need for any binary interaction parameters if the proper association scheme is selected. The inclusion of the electrolyte term in the second strategy improves the predictive capability of the model by allowing for the examination of the effect of using different cation-anion combinations.

KW - solubility

KW - modelling

KW - carbon dioxide

KW - ionic liquids

KW - PC_SAFT

KW - equation of state

KW - hydrogen sulphide

KW - natural gas

KW - sour gas

KW - acid gas removal

UR - https://www.elsevier.com/events/conferences/international-conference-on-ionic-liquids-in-separation-and-purification-technology

M3 - Speech

ER -

Al Fnaish H, Lue L. Modelling the solubility of H2S and CO2 in ionic liquids using PC-SAFT equation of state. 2017. Third International Conference of Ionic liquids in Separation and Purification Technology, Kuala Lumpur, Malaysia.