New Paradigm in Electrolyte Thermodynamics

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Pubblicazioni

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

Autori: Jiahuan Tong; Baoliang Peng; Georgios M. Kontogeorgis; Xiaodong Liang
Pubblicato in: Journal of Molecular Liquids, Numero Volume 371, 1 February 2023, 2023, Pagina/e 121086, ISSN 1873-3166
Editore: Elsevier
DOI: 10.1016/j.molliq.2022.121086

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

Autori: Martin Due Olsen, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne, Xiaodong Liang, Nicolas von Solms
Pubblicato in: Fluid Phase Equilibria, Numero Volume 571, August 2023, 2023, Pagina/e 113804, ISSN 1879-0224
Editore: Elsevier
DOI: 10.1016/j.fluid.2023.113804

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

Autori: Ioannis Tsivintzelis, Eirini Karakatsani, Georgios M. Kontogeorgis
Pubblicato in: Fluid Phase Equilibria, Numero 533, 2021, Pagina/e 112895, ISSN 0378-3812
Editore: 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

Autori: Evangelos Tsochantaris, Aswin V. Muthachikavil, Baoliang Peng, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: AIChE Journal, Numero 68 (11) 2022, 2022, Pagina/e e17891, ISSN 1547-5905
Editore: Wiley-Blackwell
DOI: 10.1002/aic.17891

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

Autori: Fufang Yang; Tri Dat Ngo; Juan Sebastian Roa Pinto; Georgios M. Kontogeorgis; Jean-Charles de Hemptinne
Pubblicato in: ISSN: 0378-3812, Numero Volume 570, 2023, Pagina/e 113778, ISSN 1879-0224
Editore: Elsevier
DOI: 10.1016/j.fluid.2023.113778

Structural characteristics of low-density environments in liquid water

Autori: Aswin V. Muthachikavil, Georgios M. Kontogeorgis, Xiaodong Liang, Qun Lei, Baoliang Peng
Pubblicato in: PHYSICAL REVIEW E, Numero 105, 3, 2022, Pagina/e 034604, ISSN 2470-0053
Editore: American Physical Society
DOI: 10.1103/physreve.105.034604

How to account for the concentration dependency of relative permittivity in the Debye–Hückel and Born equations

Autori: Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Fluid Phase Equilibria, Numero 566, 2023, Pagina/e 113671, ISSN 0378-3812
Editore: Elsevier BV
DOI: 10.1016/j.fluid.2022.113671

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

Autori: Nefeli Novak; Georgios M. Kontogeorgis; Marcelo Castier; Ioannis G. Economou
Pubblicato in: Industrial and Engineeringh Chemistry Research, Numero Volume 62, Numero 34, 2023, Pagina/e 13646–13665, ISSN 1520-5045
Editore: ACS Publications
DOI: 10.1021/acs.iecr.3c00717

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

Autori: Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Pubblicato in: Industrial & Engineering Chemistry Research, Numero 60, 14, 2021, Pagina/e 5278–5299, ISSN 0888-5885
Editore: American Chemical Society
DOI: 10.1021/acs.iecr.1c00480

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

Autori: Sina Hassanjani Saravi; Athanassios Z. Panagiotopoulos
Pubblicato in: J. Phys. Chem. B, Numero 125, 15, 2022, Pagina/e 2891–2898, ISSN 1520-5207
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.2c00813

Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model

Autori: Dina Kussainova, Athanassios Z. Panagiotopoulos
Pubblicato in: Journal of Chemical & Engineering Data, Numero 69, 2024, Pagina/e 204-214, ISSN 0021-9568
Editore: American Chemical Society
DOI: 10.1021/acs.jced.3c00580

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

Autori: Saman Naseri Boroujeni, Bjørn Maribo-Mogensen, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: The Journal of Physical Chemistry B, Numero Volume 127, Numero 46, 2023, Pagina/e 9954–9975, ISSN 1520-5207
Editore: ACS Publications
DOI: 10.1021/acs.jpcb.3c03381

An analysis of the parameters in the Debye-Hückel theory

Autori: Li Sun, Qun Lei, Baoliang Peng, Georgios M. Kontogeorgis, Xiaodong Liang
Pubblicato in: Fluid Phase Equilibria, Numero 556, May 2022, 2022, Pagina/e 113398, ISSN 0378-3812
Editore: 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

Autori: Fufang Yang, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
Pubblicato in: Fluid Phase Equilibria, Numero Volume 573, October 2023, 2023, Pagina/e 113853, ISSN 1879-0224
Editore: Elsevier
DOI: 10.1016/j.fluid.2023.113853

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

Autori: Evangelos Drougkas, Michael Bache, Xiaodong Liang, Nicolas von Solms, Georgios M. Kontogeorgis
Pubblicato in: Journal of Molecular Liquids, Numero Volume 391, Pat B, 1 December 2023, 2023, Pagina/e 123279, ISSN 1873-3166
Editore: Elsevier
DOI: 10.1016/j.molliq.2023.123279

Novel Model for Predicting the Electrical Conductivity of Multisalt Electrolyte Solutions

Autori: Saman Naseri Boroujeni, Bjørn Maribo-Mogensen, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: The Journal of Physical Chemistry B, Numero Volume 128, Numero 2, 2024, Pagina/e 536–550, ISSN 1520-5207
Editore: ACS Publications
DOI: 10.1021/acs.jpcb.3c05718

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

Autori: Evangelos Tsochantaris, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Industrial & Engineering Chemistry Research, 2024, ISSN 0888-5885
Editore: 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

Autori: Gabriel M Silva, Xiaodong Liang, Georgios M Kontogeorgis
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, Pagina/e 034506, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0184269

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

Autori: Sina Hassanjani Saravi, Athanassios Z. Panagiotopoulos
Pubblicato in: The Journal of Chemical Physics, Numero 155, 8, 2022, Pagina/e 184501, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0064963

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

Autori: Sina Hassanjani Saravi, Athanassios Z. Panagiotopoulos
Pubblicato in: The Journal of Physical Chemistry B, Numero 125, 30, 2021, Pagina/e 8511–8521, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.1c04019

Theoretical considerations on single and mixed solvent electrolyte solutions

Autori: Nefeli Novak; Georgios M. Kontogeorgis; Marcelo Castier; Ioannis G. Economou
Pubblicato in: Fluid Phase Equilibria, Numero Volume 576, January 2024, 2023, Pagina/e 113924, ISSN 1879-0224
Editore: Elsevier
DOI: 10.1016/j.fluid.2023.113924

Accurate formation enthalpies of solids using reaction networks

Autori: Rasmus Fromsejer, Bjørn Maribo-Mogensen, Georgios M. Kontogeorgis, Xiaodong Liang
Pubblicato in: npj Computational Materials, Numero 10, 2024, Pagina/e 244, ISSN 2057-3960
Editore: Springer Nature
DOI: 10.1038/s41524-024-01404-5

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

Autori: Aswin V. Muthachikavil, Baoliang Peng, Georgios M. Kontogeorgis, Xiaodong Liang
Pubblicato in: The Journal of Physical Chemistry B, Numero 125, 26, 2021, Pagina/e 7187–7198, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.1c02816

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

Autori: Fufang Yang, Tri Dat Ngo, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
Pubblicato in: Ind. Eng. Chem- Res., Numero 15205045, 2022, Pagina/e 15576–15593, ISSN 1520-5045
Editore: American Chemical Society
DOI: 10.1021/acs.iecr.2c00059

Mean ionic activity coefficient of associative electrolyte solutions: A comparison study

Autori: Saman Naseri Boroujeni, Bjørn Maribo-Mogensen, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Journal of Molecular Liquids, Numero 386, 2024, Pagina/e 122509, ISSN 0167-7322
Editore: Elsevier BV
DOI: 10.1016/j.molliq.2023.122509

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

Autori: Qun Lei, Baoliang Peng, Li Sun, Jianhui Luo, Yuan Chen, Georgios M. Kontogeorgis, Xiaodong Liang
Pubblicato in: AIChE Journal, Numero 66/11, 2020, Pagina/e 1-13, ISSN 0001-1541
Editore: American Institute of Chemical Engineers
DOI: 10.1002/aic.16651

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

Autori: Rasmus Fromsejer; Bjørn Maribo-Mogensen; Georgios M. Kontogeorgis; Xiaodong Liang
Pubblicato in: Computational Materials Science, Numero Volume 223, 25 April 2023, 2023, Pagina/e 112152, ISSN 1879-0801
Editore: 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

Autori: Saman Naseri Boroujeni; Bjørn Maribo-Mogensen; Xiaodong Liang; Georgios M. Kontogeorgis
Pubblicato in: Fluid Phase Equilibria, Numero Volume 567, 2023, Pagina/e 113698, ISSN 1879-0224
Editore: Elsevier
DOI: 10.1016/j.fluid.2022.113698

Industrial Requirements for Thermodynamic and Transport Properties: 2020

Autori: Georgios M Kontogeorgis, Ralf Dohrn, Ioannis G Economou, Jean-Charles de Hemptinne, Antoon Ten Kate, Susanna Kuitunen, Miranda Mooijer, Ljudmila Fele Žilnik, Velisa Vesovic
Pubblicato in: Industrial & Engineering Chemistry Research, Numero 60, 13, 2021, Pagina/e 4987–5013, ISSN 0888-5885
Editore: American Chemical Society
DOI: 10.1021/acs.iecr.0c05356

Performance assessment of high-throughput Gibbs free energy predictions of crystalline solids

Autori: Rasmus Fromsejer, Bjørn Maribo-Mogensen, Georgios M. Kontogeorgis, Xiaodong Liang
Pubblicato in: Computational Materials Science, Numero 252, 2025, Pagina/e 113770, ISSN 0927-0256
Editore: Elsevier BV
DOI: 10.1016/j.commatsci.2025.113770

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

Autori: John Towne, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Industrial & Engineering Chemistry Research, Numero 60, 16, 2021, Pagina/e 5992–6005, ISSN 0888-5885
Editore: American Chemical Society
DOI: 10.1021/acs.iecr.1c00072

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

Autori: Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Journal of Molecular Liquids, Numero 368, Part A, 2022, Pagina/e 120554, ISSN 0167-7322
Editore: 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

Autori: Martin Due Olsen, Georgios M. Kontogeorgis, Xiaodong Liang, Nicolas von Solms
Pubblicato in: Fluid Phase Equilibria, Numero 548, 2021, Pagina/e 113167, ISSN 0378-3812
Editore: Elsevier BV
DOI: 10.1016/j.fluid.2021.113167

Water structure, properties and some applications – A review

Autori: Georgios M. Kontogeorgis, Andrew Holster, Nomiki Kottaki, Evangelos Tsochantaris, Frederik Topsøe, Jesper Poulsen, Michael Bache, Xiaodong Liang, Nikolaj Sorgenfrei Blom, Johan Kronholm
Pubblicato in: Chemical Thermodynamics and Thermal Analysis, Numero 6, 2022, Pagina/e 100053, ISSN 2667-3126
Editore: 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

Autori: Yuqiu Chen; Xinyan Liu; Yang Lei; Xiaodong Liang; Rafiqul Gani; Georgios M. Kontogeorgis
Pubblicato in: AIChE Journal, Numero Vol 69, Numero 11, 2023, Pagina/e e18198, ISSN 1547-5905
Editore: Wiley
DOI: 10.1002/aic.18198

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

Autori: Pierre J. Walker, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Fluid Phase Equilibria, Numero 551, 2022, Pagina/e 113256, ISSN 0378-3812
Editore: 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

Autori: Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Journal of Chemical & Engineering Data, Numero 14 June 2023, In Honor of Gabriele Sadowski special issue, 2023, ISSN 1520-5134
Editore: ACS Publications
DOI: 10.1021/acs.jced.3c00168

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

Autori: Evangelos Tsochantaris, Xiaodong Liang, Georgios Kontogeorgis
Pubblicato in: Fluid Phase Equilibria, Numero 565(13), 2022, Pagina/e 113617, ISSN 0378-3812
Editore: Elsevier BV
DOI: 10.1016/j.fluid.2022.113617

Composition-dependence of relative static permittivity in ePPC-SAFT for mixed-solvent alkali halides

Autori: Fufang Yang, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
Pubblicato in: Fluid Phase Equilibria, Numero 583, 2024, Pagina/e 114103, ISSN 0378-3812
Editore: Elsevier BV
DOI: 10.1016/j.fluid.2024.114103

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

Autori: Nefeli Novak; Georgios M. Kontogeorgis; Marcelo Castier; Ioannis G. Economou
Pubblicato in: Fluid Phase Equilibria, Numero Volume 565, February 2023, 2023, Pagina/e 113618, ISSN 1879-0224
Editore: Elsevier
DOI: 10.1016/j.fluid.2022.113618

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

Autori: Martin Due Olsen, Georgios M Kontogeorgis, Xiaodong Liang, Nicolas von Solms
Pubblicato in: Fluid Phase Equilibria, Numero 565, 2022, Pagina/e 113632, ISSN 0378-3812
Editore: 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

Autori: Evangelos Tsochantaris, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Journal of Chemical & Engineering Data, Numero 65/12, 2020, Pagina/e 5718-5734, ISSN 0021-9568
Editore: American Chemical Society
DOI: 10.1021/acs.jced.0c00689

Investigation of cross-association behavior in water–ethanol solutions: A combined computational-ATR spectroscopy study

Autori: Evangelos Drougkas, Carsten F. Frøstrup, Henrik G. Bohr, Michael Bache, Georgios M. Kontogeorgis, Xiaodong Liang
Pubblicato in: The Journal of Chemical Physics, Numero 161, 2024, Pagina/e 194307-1-15, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0226699

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

Autori: Georgios M. Kontogeorgis, Xiaodong Liang, Alay Arya, Ioannis Tsivintzelis
Pubblicato in: Chemical Engineering Science: X, Numero 7, 2020, Pagina/e 100060, ISSN 2590-1400
Editore: Elsevier B.V.
DOI: 10.1016/j.cesx.2020.100060

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

Autori: Yuqiu Chen, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Separation and Purification Technology, Numero Volume 306, Part A, 1 February 2023, 2023, Pagina/e 122624, ISSN 1873-3794
Editore: Elsevier
DOI: 10.1016/j.seppur.2022.122624

On the derivations of the Debye-Huckel equations

Autori: Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Molecular Physics, Numero Volume 120, Numero 10, 2022, Pagina/e e2064353, ISSN 0026-8976
Editore: 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

Autori: Georgios M.Kontogeorgis, Antoon tenKate, Martha Hajiw-Riberaud, Jean-Charles de Hemptinne
Pubblicato in: Fluid Phase Equilibria, Numero 556, May 2022, 2022, Pagina/e 113399, ISSN 0378-3812
Editore: 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

Autori: Li Sun, Xiaodong Liang, Nicolas von Solms, Georgios M. Kontogeorgis
Pubblicato in: Industrial & Engineering Chemistry Research, Numero 59/25, 2020, Pagina/e 11790-11809, ISSN 0888-5885
Editore: American Chemical Society
DOI: 10.1021/acs.iecr.0c00980

Binding Debye-Hückel theory for associative electrolyte solutions

Autori: S. Naseri Boroujeni, B. Maribo-Mogensen, X Liang, G Kontogeorgis
Pubblicato in: The Journal of Chemical Physics, Numero Vol 159, Numero 15, 21 October 2023, 2023, Pagina/e 154503, ISSN 1089-7690
Editore: 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

Autori: Georgios M. Kontogeorgis, Anders Schlaikjer, Martin Due Olsen, Bjørn Maribo‑Mogensen, Kaj Thomsen, Nicolas von Solms Xiaodong Liang
Pubblicato in: International Journal of Thermophysics, Numero 43, 2022, Pagina/e 54, ISSN 1572-9567
Editore: Springer
DOI: 10.1007/s10765-022-02976-4

Reference Density Database for 20 Aqueous Alkali Halide Solutions

Autori: Fufang Yang; Jingang Qu; Georgios M. Kontogeorgis; Jean-Charles de Hemptinne
Pubblicato in: Journal of Physical and Chemical Reference Data, Numero Volume 51, Numero 4, 2022, Pagina/e 043104, ISSN 1529-7845
Editore: AIP Publishing
DOI: 10.1063/5.0124173

Unraveling thermodynamic anomalies of water: A molecular simulation approach to probe the two-state theory with atomistic and coarse-grained water models

Autori: Aswin V. Muthachikavil, Gang Sun, Baoliang Peng, Hajime Tanaka, Georgios M. Kontogeorgis, Xiaodong Liang
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0194036

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

Autori: Saman Naseri Boroujeni, Xiaodong Liang, Bjørn Maribo-Mogensen, Georgios M. Kontogeorgis
Pubblicato in: Industrial & Engineering Chemistry Research, Numero 61, 8, 2022, Pagina/e 3168-3185, ISSN 0888-5885
Editore: American Chemical Society
DOI: 10.1021/acs.iecr.1c04365

Investigation of the Limits of the Linearized Poisson–Boltzmann Equation

Autori: Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: The Journal of Physical Chemistry B, Numero 126, 22, 2022, Pagina/e 4112-4131, ISSN 1520-5207
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.2c02758

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

Autori: Li Sun, Xiaodong Liang, Nicolas von Solms, Georgios M. Kontogeorgis
Pubblicato in: Industrial & Engineering Chemistry Research, Numero 59/41, 2020, Pagina/e 18693-18704, ISSN 0888-5885
Editore: American Chemical Society
DOI: 10.1021/acs.iecr.0c03164

Contributions to ionic activity coefficients: A review and comparison of equations of state with molecular simulations

Autori: Nefeli Novak, Fufang Yang, Martin Due Olsen, Xiaodong Liang, Nicolas von Solms, Ioannis G. Economou, Marcelo Castier, Jean-Charles de Hemptinne, Athanassios Z. Panagiotopoulos, Georgios M. Kontogeorgis
Pubblicato in: Fluid Phase Equilibria, Numero 594, 2025, Pagina/e 114339, ISSN 0378-3812
Editore: Elsevier BV
DOI: 10.1016/j.fluid.2025.114339

Optimal Design of Aqueous Two-Phase Systems for Biomolecule Partitioning

Autori: Yuqiu Chen, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Industrial and Engineering Chemistry Research, Numero Volume 62, Numero 28, 2023, Pagina/e 11165–11177, ISSN 1520-5045
Editore: ACS Publications
DOI: 10.1021/acs.iecr.3c00710

Ion Pairing in ePPC-SAFT for Aqueous and Mixed-Solvent Alkali Halide Solutions

Autori: Fufang Yang, Abtin Raeispour Shirazi, Juan Sebastian Roa Pinto, Georgios M. Kontogeorgis, Nicolas Ferrando, Amparo Galindo, Jean-Charles de Hemptinne
Pubblicato in: Industrial & Engineering Chemistry Research, Numero 63, 2024, Pagina/e 12999-13015, ISSN 0888-5885
Editore: American Chemical Society
DOI: 10.1021/acs.iecr.4c01579

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

Autori: Aswin V. Muthachikavil, Baoliang Peng, Georgios M. Kontogeorgis, Xiaodong Liang
Pubblicato in: Molecular Physics, Numero Volume 121, Numero 19-20 Thermodynamics 2022 Conference, 2023, Pagina/e e2202265, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2023.2202265

Theoretical and practical investigation of ion–ion association in electrolyte solutions

Autori: Saman Naseri Boroujeni, B. Maribo-Mogensen, X. Liang, G. M. Kontogeorgis
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, Pagina/e 160, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0198308

Improving the Born equation: Origin of the Born radius and introducing dielectric saturation effects

Autori: Gabriel M. Silva, Bjørn Maribo-Mogensen, Xiaodong Liang, Georgios M. Kontogeorgis
Pubblicato in: Fluid Phase Equilibria, Numero 576, 2023, Pagina/e 113955, ISSN 0378-3812
Editore: Elsevier BV
DOI: 10.1016/j.fluid.2023.113955

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

Autori: Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Pubblicato in: Industrial & Engineering Chemistry Research, Numero 60, 42, 2021, Pagina/e 15327–15342, ISSN 0888-5885
Editore: American Chemical Society
DOI: 10.1021/acs.iecr.1c02923

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

Autori: Ilias K. Nikolaidis, Nefeli Novak, Georgios M. Kontogeorgis, Ioannis G.Economou
Pubblicato in: Fluid Phase Equilibria, Numero 558, 2022, Pagina/e 113441, ISSN 0378-3812
Editore: Elsevier BV
DOI: 10.1016/j.fluid.2022.113441

Getting Solid Predictions - Reliable Calculations of the Thermodynamic Properties of Crystalline Matter

Autori: Rasmus Fromsejer
Pubblicato in: 2025
Editore: Technical University of Denmark

Infrared spectroscopic analysis of hydrogen bonding in liquid-state associating substances

Autori: Evangelos Drougkas
Pubblicato in: 2025
Editore: Technical University of Denmark

Ion-Ion Association in Electrolyte Solutions: A Theoretical Investigation

Autori: Saman Naseri Boroujeni
Pubblicato in: 2023
Editore: Technical University of Denmark

Strong and weakelectrolytesolutions: modelingand classification

Autori: Gabriel Moraes Silva
Pubblicato in: 2025
Editore: Technical University of Denmark

Capabilities and Limitations of the Classical Primitive Electrolyte Equation of State Approach

Autori: Martin Due Olsen
Pubblicato in: 2022
Editore: Technical University of Denmark

Advanced Thermodynamic Models for Water

Autori: Tsochantaris, Evangelos
Pubblicato in: Tsochantaris , E., 2022 , Advanced Thermodynamic Models for Water . Technical University of Denmark , Kgs. Lyngby ., 2022
Editore: DTU, Department of Chemical Engineering, , 2800 Kgs. Lyngby Denmark

Response to “Comment on ‘Binding Debye–Hückel theory for associative electrolyte solutions’” [J. Chem. Phys. 159, 154503 (2023)]

Autori: S. Naseri Boroujeni, B. Maribo-Mogensen, X. Liang, G. M. Kontogeorgis
Pubblicato in: The Journal of Chemical Physics, Numero 161, 2024, Pagina/e 161, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0219433

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