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New Paradigm in Electrolyte Thermodynamics

Deliverables

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Publications

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, 105, 3, 2022, Page(s) 034604, ISSN 2470-0053
Publisher: American Physical Society
DOI: 10.1103/physreve.105.034604

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, 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, 125, 15, 2022, Page(s) 2891–2898, ISSN 1520-5207
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.2c00813

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, 556, May 2022, 2022, Page(s) 113398, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2022.113398

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, 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, 125, 30, 2021, Page(s) 8511–8521, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.1c04019

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, 125, 26, 2021, Page(s) 7187–7198, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.1c02816

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, 66/11, 2020, Page(s) 1-13, ISSN 0001-1541
Publisher: American Institute of Chemical Engineers
DOI: 10.1002/aic.16651

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, 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, 60, 16, 2021, Page(s) 5992–6005, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.1c00072

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, 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, 6, 2022, Page(s) 100053, ISSN 2667-3126
Publisher: Elsevier B.V.
DOI: 10.1016/j.ctta.2022.100053

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, 551, 2022, Page(s) 113256, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2021.113256

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, 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, 7, 2020, Page(s) 100060, ISSN 2590-1400
Publisher: Elsevier B.V.
DOI: 10.1016/j.cesx.2020.100060

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, 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, 59/25, 2020, Page(s) 11790-11809, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.0c00980

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, 43, 2022, Page(s) 54, ISSN 1572-9567
Publisher: Springer
DOI: 10.1007/s10765-022-02976-4

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, 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, 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, 59/41, 2020, Page(s) 18693-18704, ISSN 0888-5885
Publisher: American Chemical Society
DOI: 10.1021/acs.iecr.0c03164

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, 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, 558, 2022, Page(s) 113441, ISSN 0378-3812
Publisher: Elsevier BV
DOI: 10.1016/j.fluid.2022.113441