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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 114, 2016 - Issue 18: Thermodynamics 2015 Conference
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Articles

Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state

Daniel K. EriksenDepartment of Chemical Engineering, Qatar Carbonates and Carbon Storage Research Centre, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United Kingdom;Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United KingdomView further author information
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Georgia LazarouDepartment of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United KingdomView further author information
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Amparo GalindoDepartment of Chemical Engineering, Qatar Carbonates and Carbon Storage Research Centre, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United Kingdom;Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United KingdomView further author information
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George JacksonDepartment of Chemical Engineering, Qatar Carbonates and Carbon Storage Research Centre, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United Kingdom;Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United KingdomView further author information
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Claire S. AdjimanDepartment of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United KingdomView further author information
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Andrew J. HaslamDepartment of Chemical Engineering, Qatar Carbonates and Carbon Storage Research Centre, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United Kingdom;Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, LondonSW7 2AZ, United KingdomCorrespondence[email protected]
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Pages 2724-2749 | Received 02 Mar 2016, Accepted 08 Sep 2016, Published online: 25 Oct 2016

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Malak Wehbe, Andrew J. Haslam, Salvador García-Muñoz, George Jackson & Amparo Galindo. (2023) Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol. Molecular Physics 121:19-20.
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Thomas Petersen. (2024) Toward Modeling the Structure of Electrolytes at Charged Mineral Interfaces Using Classical Density Functional Theory. The Journal of Physical Chemistry B 128:16, pages 3981-3996.
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Fufang Yang, Georgios M. Kontogeorgis & Jean-Charles de Hemptinne. (2024) Composition-dependence of relative static permittivity in ePPC-SAFT for mixed-solvent alkali halides. Fluid Phase Equilibria, pages 114103.
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Martin Due Olsen, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne, Xiaodong Liang & Nicolas von Solms. (2023) Comparisons of equation of state models for electrolytes: e-CPA and e-PPC-SAFT. Fluid Phase Equilibria 571, pages 113804.
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Fufang Yang, Tri Dat Ngo, Juan Sebastian Roa Pinto, Georgios M. Kontogeorgis & Jean-Charles de Hemptinne. (2023) Systematic evaluation of parameterization approaches for the ePPC-SAFT model for aqueous alkali halide solutions. Fluid Phase Equilibria 570, pages 113778.
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Gabriel M. Silva, Xiaodong Liang & Georgios M. Kontogeorgis. (2023) How to account for the concentration dependency of relative permittivity in the Debye–Hückel and Born equations. Fluid Phase Equilibria 566, pages 113671.
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Fariborz Shaahmadi, Sonja AM Smith, Cara E Schwarz, Andries J Burger & Jamie T Cripwell. (2023) Group-contribution SAFT equations of state: A review. Fluid Phase Equilibria 565, pages 113674.
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Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier & Ioannis G. Economou. (2023) Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions. Fluid Phase Equilibria 565, pages 113618.
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Spiros Kournopoulos, Mirella Simões Santos, Srikanth Ravipati, Andrew J. Haslam, George Jackson, Ioannis G. Economou & Amparo Galindo. (2022) The Contribution of the Ion–Ion and Ion–Solvent Interactions in a Molecular Thermodynamic Treatment of Electrolyte Solutions. The Journal of Physical Chemistry B 126:47, pages 9821-9839.
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Malak Wehbe, Andrew J. Haslam, George Jackson & Amparo Galindo. (2022) Phase behaviour and pH-solubility profile prediction of aqueous buffered solutions of ibuprofen and ketoprofen. Fluid Phase Equilibria 560, pages 113504.
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Juan Sebastián Roa Pinto, Nicolas Ferrando, Jean-Charles de Hemptinne & Amparo Galindo. (2022) Temperature dependence and short-range electrolytic interactions within the e-PPC-SAFT framework. Fluid Phase Equilibria 560, pages 113486.
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Areeb Siddiqi & Carmelo Herdes. (2022) Water effect in the reverse micellar formation of docusate sodium. A coarse-grained molecular dynamics approach. Fluid Phase Equilibria 559, pages 113469.
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Li Sun, Qun Lei, Baoliang Peng, Georgios M. Kontogeorgis & Xiaodong Liang. (2022) An analysis of the parameters in the Debye-Hückel theory. Fluid Phase Equilibria 556, pages 113398.
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Georgios M. Kontogeorgis, Anders Schlaikjer, Martin Due Olsen, Bjørn Maribo-Mogensen, Kaj Thomsen, Nicolas von Solms & Xiaodong Liang. (2022) A Review of Electrolyte Equations of State with Emphasis on Those Based on Cubic and Cubic-Plus-Association (CPA) Models. International Journal of Thermophysics 43:4.
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Pierre J. Walker, Xiaodong Liang & Georgios M. Kontogeorgis. (2022) Importance of the Relative Static Permittivity in electrolyte SAFT-VR Mie Equations of State. Fluid Phase Equilibria 551, pages 113256.
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Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier & Ioannis G. Economou. (2021) Modeling of Gas Solubility in Aqueous Electrolyte Solutions with the eSAFT-VR Mie Equation of State. Industrial & Engineering Chemistry Research 60:42, pages 15327-15342.
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Jennifer A. Clark & Erik E. Santiso. (2021) SAFT-γ-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water. The Journal of Physical Chemistry B 125:15, pages 3867-3882.
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Qun Lei, Baoliang Peng, Li Sun, Jianhui Luo, Yuan Chen, Georgios M. Kontogeorgis & Xiaodong Liang. (2020) Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity . AIChE Journal 66:11.
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