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New Paradigm in Electrolyte Thermodynamics

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Publications

Behavior of the aqueous sodium chloride solutions from molecular simulations and theories

Author(s): Jiahuan Tong; Baoliang Peng; Georgios M. Kontogeorgis; Xiaodong Liang
Published in: Journal of Molecular Liquids, Issue Volume 371, 1 February 2023, 2023, Page(s) 121086, ISSN 1873-3166
Publisher: Elsevier
DOI: 10.1016/j.molliq.2022.121086

Comparisons of equation of state models for electrolytes: e-CPA and e-PPC-SAFT

Author(s): Martin Due Olsen, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne, Xiaodong Liang, Nicolas von Solms
Published in: Fluid Phase Equilibria, Issue Volume 571, August 2023, 2023, Page(s) 113804, ISSN 1879-0224
Publisher: Elsevier
DOI: 10.1016/j.fluid.2023.113804

Costa Tsonopoulos – his legacy and some personal reflections on cubic equations of state and beyond

Author(s): Ioannis Tsivintzelis, Eirini Karakatsani, Georgios M. Kontogeorgis
Published in: Fluid Phase Equilibria, Issue 533, 2021, Page(s) 112895, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2020.112895

Multiple insights call for revision of modern thermodynamic models to account for structural fluctuations in water

Author(s): Evangelos Tsochantaris, Aswin V. Muthachikavil, Baoliang Peng, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: AIChE Journal, Issue 68 (11) 2022, 2022, Page(s) e17891, ISSN 1547-5905
Publisher: Wiley-Blackwell
DOI: 10.1002/aic.17891

Systematic evaluation of parameterization approaches for the ePPC-SAFT model for aqueous alkali halide solutions

Author(s): Fufang Yang; Tri Dat Ngo; Juan Sebastian Roa Pinto; Georgios M. Kontogeorgis; Jean-Charles de Hemptinne
Published in: ISSN: 0378-3812, Issue Volume 570, 2023, Page(s) 113778, ISSN 1879-0224
Publisher: Elsevier
DOI: 10.1016/j.fluid.2023.113778

Structural characteristics of low-density environments in liquid water

Author(s): Aswin V. Muthachikavil, Georgios M. Kontogeorgis, Xiaodong Liang, Qun Lei, Baoliang Peng
Published in: PHYSICAL REVIEW E, Issue 105, 3, 2022, Page(s) 034604, ISSN 2470-0053
Publisher: American Physical Society
DOI: 10.1103/physreve.105.034604

Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

Author(s): Nefeli Novak; Georgios M. Kontogeorgis; Marcelo Castier; Ioannis G. Economou
Published in: Industrial and Engineeringh Chemistry Research, Issue Volume 62, Issue 34, 2023, Page(s) 13646–13665, ISSN 1520-5045
Publisher: ACS Publications
DOI: 10.1021/acs.iecr.3c00717

Water–Hydrocarbon Phase Equilibria with SAFT-VR Mie Equation of State

Author(s): Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Published in: Industrial & Engineering Chemistry Research, Issue 60, 14, 2021, Page(s) 5278–5299, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.1c00480

Activity Coefficients and Solubilities of NaCl in Water–Methanol Solutions from Molecular Dynamics Simulations

Author(s): Sina Hassanjani Saravi; Athanassios Z. Panagiotopoulos
Published in: J. Phys. Chem. B, Issue 125, 15, 2022, Page(s) 2891–2898, ISSN 1520-5207
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.2c00813

New Electrical Conductivity Model for Electrolyte Solutions Based on the Debye–Hückel–Onsager Theory

Author(s): Saman Naseri Boroujeni, Bjørn Maribo-Mogensen, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: The Journal of Physical Chemistry B, Issue Volume 127, Issue 46, 2023, Page(s) 9954–9975, ISSN 1520-5207
Publisher: ACS Publications
DOI: 10.1021/acs.jpcb.3c03381

An analysis of the parameters in the Debye-Hückel theory

Author(s): Li Sun, Qun Lei, Baoliang Peng, Georgios M. Kontogeorgis, Xiaodong Liang
Published in: Fluid Phase Equilibria, Issue 556, May 2022, 2022, Page(s) 113398, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2022.113398

Systematic evaluation of parameterization approaches for the ePPC-SAFT model for aqueous alkali halide solutions. II. Alkali bromides, iodides, fluorides, and lithium halides

Author(s): Fufang Yang, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
Published in: Fluid Phase Equilibria, Issue Volume 573, October 2023, 2023, Page(s) 113853, ISSN 1879-0224
Publisher: Elsevier
DOI: 10.1016/j.fluid.2023.113853

Evaluation of infrared spectroscopic methods for the study of structural properties of liquid alcohols

Author(s): Evangelos Drougkas, Michael Bache, Xiaodong Liang, Nicolas von Solms, Georgios M. Kontogeorgis
Published in: Journal of Molecular Liquids, Issue Volume 391, Pat B, 1 December 2023, 2023, Page(s) 123279, ISSN 1873-3166
Publisher: Elsevier
DOI: 10.1016/j.molliq.2023.123279

Novel Model for Predicting the Electrical Conductivity of Multisalt Electrolyte Solutions

Author(s): Saman Naseri Boroujeni, Bjørn Maribo-Mogensen, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: The Journal of Physical Chemistry B, Issue Volume 128, Issue 2, 2024, Page(s) 536–550, ISSN 1520-5207
Publisher: ACS Publications
DOI: 10.1021/acs.jpcb.3c05718

Investigation of the Alcohols and Water Hydrogen Bonding Structure via Monomer Fraction Studies

Author(s): Evangelos Tsochantaris, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: Industrial & Engineering Chemistry Research, 2024, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.3c04545

Ion–ion association is lost by linearizing the Poisson–Boltzmann equation when deriving the Debye–Hückel equation

Author(s): Gabriel M Silva, Xiaodong Liang, Georgios M Kontogeorgis
Published in: The Journal of Chemical Physics, Issue 160, 2024, Page(s) 034506, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0184269

Activity coefficients of aqueous electrolytes from implicit-water molecular dynamics simulations

Author(s): Sina Hassanjani Saravi, Athanassios Z. Panagiotopoulos
Published in: The Journal of Chemical Physics, Issue 155, 8, 2022, Page(s) 184501, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0064963

Individual Ion Activity Coefficients in Aqueous Electrolytes from Explicit-Water Molecular Dynamics Simulations

Author(s): Sina Hassanjani Saravi, Athanassios Z. Panagiotopoulos
Published in: The Journal of Physical Chemistry B, Issue 125, 30, 2021, Page(s) 8511–8521, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.1c04019

Theoretical considerations on single and mixed solvent electrolyte solutions

Author(s): Nefeli Novak; Georgios M. Kontogeorgis; Marcelo Castier; Ioannis G. Economou
Published in: Fluid Phase Equilibria, Issue Volume 576, January 2024, 2023, Page(s) 113924, ISSN 1879-0224
Publisher: Elsevier
DOI: 10.1016/j.fluid.2023.113924

Distinguishing Weak and Strong Hydrogen Bonds in Liquid Water—A Potential of Mean Force-Based Approach

Author(s): Aswin V. Muthachikavil, Baoliang Peng, Georgios M. Kontogeorgis, Xiaodong Liang
Published in: The Journal of Physical Chemistry B, Issue 125, 26, 2021, Page(s) 7187–7198, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.1c02816

A Benchmark Database for Mixed-Solvent Electrolyte Solutions: Consistency Analysis Using E-NRTL

Author(s): Fufang Yang, Tri Dat Ngo, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
Published in: Ind. Eng. Chem- Res., Issue 15205045, 2022, Page(s) 15576–15593, ISSN 1520-5045
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.2c00059

Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity

Author(s): Qun Lei, Baoliang Peng, Li Sun, Jianhui Luo, Yuan Chen, Georgios M. Kontogeorgis, Xiaodong Liang
Published in: AIChE Journal, Issue 66/11, 2020, Page(s) 1-13, ISSN 0001-1541
Publisher: American Institute of Chemical Engineers
DOI: 10.1002/aic.16651

Evaluating the harmonic approximation for the prediction of thermodynamic formation properties of solids

Author(s): Rasmus Fromsejer; Bjørn Maribo-Mogensen; Georgios M. Kontogeorgis; Xiaodong Liang
Published in: Computational Materials Science, Issue Volume 223, 25 April 2023, 2023, Page(s) 112152, ISSN 1879-0801
Publisher: Elsevier
DOI: 10.1016/j.commatsci.2023.112152

On the estimation of equivalent conductivity of electrolyte solutions: The effect of relative static permittivity and viscosity

Author(s): Saman Naseri Boroujeni; Bjørn Maribo-Mogensen; Xiaodong Liang; Georgios M. Kontogeorgis
Published in: Fluid Phase Equilibria, Issue Volume 567, 2023, Page(s) 113698, ISSN 1879-0224
Publisher: Elsevier
DOI: 10.1016/j.fluid.2022.113698

Industrial Requirements for Thermodynamic and Transport Properties: 2020

Author(s): Georgios M Kontogeorgis, Ralf Dohrn, Ioannis G Economou, Jean-Charles de Hemptinne, Antoon Ten Kate, Susanna Kuitunen, Miranda Mooijer, Ljudmila Fele Žilnik, Velisa Vesovic
Published in: Industrial & Engineering Chemistry Research, Issue 60, 13, 2021, Page(s) 4987–5013, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.0c05356

Application of Quantum Chemistry Insights to the Prediction of Phase Equilibria in Associating Systems

Author(s): John Towne, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: Industrial & Engineering Chemistry Research, Issue 60, 16, 2021, Page(s) 5992–6005, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.1c00072

The true Hückel equation for electrolyte solutions and its relation with the Born term

Author(s): Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: Journal of Molecular Liquids, Issue 368, Part A, 2022, Page(s) 120554, ISSN 0167-7322
Publisher: Elsevier BV
DOI: 10.1016/j.molliq.2022.120554

Investigation of the performance of e-CPA for a wide range of properties for aqueous NaCl solutions

Author(s): Martin Due Olsen, Georgios M. Kontogeorgis, Xiaodong Liang, Nicolas von Solms
Published in: Fluid Phase Equilibria, Issue 548, 2021, Page(s) 113167, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2021.113167

Water structure, properties and some applications – A review

Author(s): Georgios M. Kontogeorgis, Andrew Holster, Nomiki Kottaki, Evangelos Tsochantaris, Frederik Topsøe, Jesper Poulsen, Michael Bache, Xiaodong Liang, Nikolaj Sorgenfrei Blom, Johan Kronholm
Published in: Chemical Thermodynamics and Thermal Analysis, Issue 6, 2022, Page(s) 100053, ISSN 2667-3126
Publisher: Elsevier B.V.
DOI: 10.1016/j.ctta.2022.100053

A novel hybrid process design for efficient recovery of hydrophilic ionic liquids from dilute aqueous solutions

Author(s): Yuqiu Chen; Xinyan Liu; Yang Lei; Xiaodong Liang; Rafiqul Gani; Georgios M. Kontogeorgis
Published in: AIChE Journal, Issue Vol 69, Issue 11, 2023, Page(s) e18198, ISSN 1547-5905
Publisher: Wiley
DOI: 10.1002/aic.18198

Importance of the Relative Static Permittivity in electrolyte SAFT-VR Mie Equations of State

Author(s): Pierre J. Walker, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: Fluid Phase Equilibria, Issue 551, 2022, Page(s) 113256, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2021.113256

The Connection between the Debye and Güntelberg Charging Processes and the Importance of Relative Permittivity: The Ionic Cloud Charging Process

Author(s): Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: Journal of Chemical & Engineering Data, Issue 14 June 2023, In Honor of Gabriele Sadowski special issue, 2023, ISSN 1520-5134
Publisher: ACS Publications
DOI: 10.1021/acs.jced.3c00168

Applying SAFT-type models for the anomalous properties of water: Successes and challenges

Author(s): Evangelos Tsochantaris, Xiaodong Liang, Georgios Kontogeorgis
Published in: Fluid Phase Equilibria, Issue 565(13), 2022, Page(s) 113617, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2022.113617

Extension of the eSAFT-VR Mie equation of state from aqueous to non-aqueous electrolyte solutions

Author(s): Nefeli Novak; Georgios M. Kontogeorgis; Marcelo Castier; Ioannis G. Economou
Published in: Fluid Phase Equilibria, Issue Volume 565, February 2023, 2023, Page(s) 113618, ISSN 1879-0224
Publisher: Elsevier
DOI: 10.1016/j.fluid.2022.113618

Comparison of models for the relative static permittivity with the e-CPA equation of state

Author(s): Martin Due Olsen, Georgios M Kontogeorgis, Xiaodong Liang, Nicolas von Solms
Published in: Fluid Phase Equilibria, Issue 565, 2022, Page(s) 113632, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2022.113632

Evaluating the Performance of the PC-SAFT and CPA Equations of State on Anomalous Properties of Water

Author(s): Evangelos Tsochantaris, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: Journal of Chemical & Engineering Data, Issue 65/12, 2020, Page(s) 5718-5734, ISSN 0021-9568
Publisher: American Chemical Society
DOI: 10.1021/acs.jced.0c00689

Equations of state in three centuries. Are we closer to arriving to a single model for all applications?

Author(s): Georgios M. Kontogeorgis, Xiaodong Liang, Alay Arya, Ioannis Tsivintzelis
Published in: Chemical Engineering Science: X, Issue 7, 2020, Page(s) 100060, ISSN 2590-1400
Publisher: Elsevier B.V.
DOI: 10.1016/j.cesx.2020.100060

Artificial neural network modeling on the polymer-electrolyte aqueous two-phase systems involving biomolecules

Author(s): Yuqiu Chen, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: Separation and Purification Technology, Issue Volume 306, Part A, 1 February 2023, 2023, Page(s) 122624, ISSN 1873-3794
Publisher: Elsevier
DOI: 10.1016/j.seppur.2022.122624

On the derivations of the Debye-Huckel equations

Author(s): Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: Molecular Physics, Issue Volume 120, Issue 10, 2022, Page(s) e2064353, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2022.2064353

Conclusions from Round Table Discussion during IUT of ESAT 2021 electrolyte thermodynamics challenges - From industrial needs to academic research

Author(s): Georgios M.Kontogeorgis, Antoon tenKate, Martha Hajiw-Riberaud, Jean-Charles de Hemptinne
Published in: Fluid Phase Equilibria, Issue 556, May 2022, 2022, Page(s) 113399, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2022.113399

Analysis of Some Electrolyte Models Including Their Ability to Predict the Activity Coefficients of Individual Ions

Author(s): Li Sun, Xiaodong Liang, Nicolas von Solms, Georgios M. Kontogeorgis
Published in: Industrial & Engineering Chemistry Research, Issue 59/25, 2020, Page(s) 11790-11809, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.0c00980

Binding Debye-Hückel theory for associative electrolyte solutions

Author(s): S. Naseri Boroujeni, B. Maribo-Mogensen, X Liang, G Kontogeorgis
Published in: The Journal of Chemical Physics, Issue Vol 159, Issue 15, 21 October 2023, 2023, Page(s) 154503, ISSN 1089-7690
Publisher: AIP Publishing
DOI: 10.1063/5.0170146

A Review of Electrolyte Equations of State with Emphasis on Those Based on Cubic and Cubic-Plus-Association (CPA) Models

Author(s): Georgios M. Kontogeorgis, Anders Schlaikjer, Martin Due Olsen, Bjørn Maribo‑Mogensen, Kaj Thomsen, Nicolas von Solms Xiaodong Liang
Published in: International Journal of Thermophysics, Issue 43, 2022, Page(s) 54, ISSN 1572-9567
Publisher: Springer
DOI: 10.1007/s10765-022-02976-4

Reference Density Database for 20 Aqueous Alkali Halide Solutions

Author(s): Fufang Yang; Jingang Qu; Georgios M. Kontogeorgis; Jean-Charles de Hemptinne
Published in: Journal of Physical and Chemical Reference Data, Issue Volume 51, Issue 4, 2022, Page(s) 043104, ISSN 1529-7845
Publisher: AIP Publishing
DOI: 10.1063/5.0124173

Comparison of Models for the Prediction of the Electrical Conductivity of Electrolyte Solutions

Author(s): Saman Naseri Boroujeni, Xiaodong Liang, Bjørn Maribo-Mogensen, Georgios M. Kontogeorgis
Published in: Industrial & Engineering Chemistry Research, Issue 61, 8, 2022, Page(s) 3168-3185, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.1c04365

Investigation of the Limits of the Linearized Poisson–Boltzmann Equation

Author(s): Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: The Journal of Physical Chemistry B, Issue 126, 22, 2022, Page(s) 4112-4131, ISSN 1520-5207
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.2c02758

Solubility Modeling of Air in Aqueous Electrolyte Solutions with the e-CPA Equation of State

Author(s): Li Sun, Xiaodong Liang, Nicolas von Solms, Georgios M. Kontogeorgis
Published in: Industrial & Engineering Chemistry Research, Issue 59/41, 2020, Page(s) 18693-18704, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.0c03164

Optimal Design of Aqueous Two-Phase Systems for Biomolecule Partitioning

Author(s): Yuqiu Chen, Xiaodong Liang, Georgios M. Kontogeorgis
Published in: Industrial and Engineering Chemistry Research, Issue Volume 62, Issue 28, 2023, Page(s) 11165–11177, ISSN 1520-5045
Publisher: ACS Publications
DOI: 10.1021/acs.iecr.3c00710

Hydrogen bonded configurations in liquid water and their correlations with local tetrahedral structures

Author(s): Aswin V. Muthachikavil, Baoliang Peng, Georgios M. Kontogeorgis, Xiaodong Liang
Published in: Molecular Physics, Issue Volume 121, Issue 19-20 Thermodynamics 2022 Conference, 2023, Page(s) e2202265, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2023.2202265

Modeling of Gas Solubility in Aqueous Electrolyte Solutions with the eSAFT-VR Mie Equation of State

Author(s): Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Published in: Industrial & Engineering Chemistry Research, Issue 60, 42, 2021, Page(s) 15327–15342, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.1c02923

Rigorous Phase Equilibrium Calculation Methods for Strong Electrolyte Solutions: The Isothermal Flash

Author(s): Ilias K. Nikolaidis, Nefeli Novak, Georgios M. Kontogeorgis, Ioannis G.Economou
Published in: Fluid Phase Equilibria, Issue 558, 2022, Page(s) 113441, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2022.113441

Advanced Thermodynamic Models for Water

Author(s): Tsochantaris, Evangelos
Published in: Tsochantaris , E., 2022 , Advanced Thermodynamic Models for Water . Technical University of Denmark , Kgs. Lyngby ., 2022
Publisher: DTU, Department of Chemical Engineering, , 2800 Kgs. Lyngby Denmark

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