2023
ERC2023-01
Mean ionic activity coefficient of associative electrolyte solutions, A comparison study
Saman Naseri Boroujeni, Bjørn Maribo-Mogensen, Xiaodong Liang, and Georgios M. Kontogeorgis
Submitted for publication
ERC2023-02
A novel hybrid process design for efficient recovery of ionic liquids from aqueous solutions
Yuqiu Chen, Xinyan Liu, Yang Lei, Xiaodong Liang, Rafiqul Gani, Georgios M. Kontogeorgis
Submitted for publication
ERC2023-03
A new electrical conductivity model for electrolyte solutions based on the Debye-Hückel-Onsager theory
Saman Naseri Boroujeni, Bjørn Maribo-Mogensen, Xiaodong Liang, and Georgios M. Kontogeorgis
Submitted for publication
ERC2023-04
Mixed solvent electrolyte solutions: a review and calculations with eSAFT-VR Mie Equation of State
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier,and Ioannis G. Economou
Submitted for publication
ERC2023-05
The connection between the Debye and GüNuntelberg Charging Processes and the importance of relative permittivity: the Ionic Cloud Charging Process
Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Submitted for publication
ERC2023-06
Systematic evaluation of parameterization approaches for the ePPCSAFT model for aqueous alkali halide solutions. II. Alkali bromides, iodides, fluorides, and lithium halides
Fufang Yang, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
Submitted for publication
ERC2023-07
Theoretical considerations on single and mixed solvent electrolyte solutions
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, and Ioannis G. Economou
Submitted for publication
ERC2023-08
Improving the Born equation: origin of the Born radius and introducing dielectric saturation effects
Gabriel M. Silva, Bjørn Maribo-Mogensen, Xiaodong Liang, Georgios M. Kontogeorgis
Submitted for publication
ERC2023-09
Binding Debye-Hückel theory for associative electrolyte solutions
S. Naseri Boroujeni, B. Maribo-Mogensen, X. Liang, and G. M. Kontogeorgis
Submitted for publication
ERC2023-10
Composition-dependence of relative static permittivity in ePPC-SAFT for mixed-solvent alkali halides
Fufang Yang, Georgios M. Kontogeorgis and Jean-Charles de Hemptinne
Submitted for publication
ERC2023-11
An investigation of the alcohols and water hydrogen bonding structure via monomer fraction studies
Evangelos Tsochantaris, Xiaodong Liang, Georgios M. Kontogeorgis
Submitted for publication
2022
2022-01
A benchmark database for mixed-solvent electrolyte solutions: Consistency analysis using e-NRTL
Yang Fufang, Ngo Tri-Dat, Kontogeorgis Georgios, de Hemptinne, Jean-Charles
Submitted to the Industrial & Engineering Chemistry Research
ERC 2022-02
On the Derivations of the Debye-Huckel Equations
Gabriel M. Silva, Xiaodong Liang, and Georgios M. Kontogeorgis
Submitted to Molecular Physics
ERC2022-03
Rigorous Phase Equilibrium Calculation Methods for Strong Electrolyte Solutions: The Isothermal Flash
Ilias K. Nikolaidis, Nefeli Novak, Georgios M. Kontogeorgis, and Ioannis G. Economou
For publication in Fluid Phase Equilibria
ERC2022-04
Investigation of the limits of the linearized Poisson-Boltzmann equation
Gabriel M. Silva, Xiaodong Liang, Georgios M. Kontogeorgis
Submitted to J. Phys. Chem. B
ERC2022-05
Activity Coefficients and Solubilities of NaCl in Water–Methanol Solutions from Molecular Dynamics Simulations
Sina Hassanjani Saravi and Athanassios Z. Panagiotopoulos
Submitted for publication
ERC2022-06
Multiple Insights Indicate thatWater’s Anomalies are Caused by Structural Fluctuations
Evangelos Tsochantaris, Aswin V. Muthachikavil, Baoliang Peng, Xiaodong Liang & Georgios M. Kontogeorgis
Submitted to the AIChE Journal
ERC2022-07
Extension of the eSAFT-VR Mie Equation of State from aqueous to non-aqueous electrolyte solutions
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, and Ioannis G. Economou
For publication in Fluid Phase Equilibria
ERC2022-08
How to account for the concentration dependency of relative permittivity in the Debye-HÅNuckel and Born equations
Gabriel M. Silva, Xiaodong Liang and Georgios M. Kontogeorgis
Submitted to FPE
ERC2022-09
Machine learning-based design of aqueous two-phase systems for biomolecule partitioning
Yuqiu Chen, Xiaodong Liang, Georgios M. Kontogeorgis
Submitted to Chemical Engineering Science
ERC2022-10
On the estimation of equivalent conductivity of electrolyte solutions; The effect of relative static permittivity
Saman Naseri Boroujeni, Bjørn Maribo-Mogensen; Xiaodong Liang & Georgios M. Kontogeorgis
Submitted for publication
ERC2022-11
Hydrogen Bonded Configurations in Liquid Water and Their Correlation with Local Tetrahedral Structures
Aswin V. Muthachikavil, Baoliang Peng, Georgios M. Kontogeorgis and Xiaodong Liang
Submitted to Molecular Physics journal
ERC2022-12
Systematic evaluation of parameterization approaches for the ePPC-SAFT model for aqueous alkali halide solutions.
Fufang Yang, Tri Dat Ngo, Juan Sebastian Roa Pinto, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
Submitted for publication
ERC2022-13
Comparisons of Equation of State models for Electrolytes: e-CPA and e-PPC-SAFT
Martin Due Olsen, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne, Xiaodong Liang, Nicolas von Solms
Submitted for publication
2021
ERC 2021-01
Electrolyte Thermodynamics challenges – from industrial needs to academic research
Georgios M. Kontogeorgis, Antoon ten Kate, Martha Hajiw-Riberaud, Jean-Charles de Hemptinne
submited to Fluid Phase Equilibria, Special Issue ESAT 2021 conference
ERC 2021-02
A comparison of models for the prediction of electrical conductivity of electrolyte solutions
Saman Naseri Boroujeni, Xiaodong Liang, Bjørn Maribo-Mogensen, Georgios M. Kontogeorgis
submitted to the Industrial & Engineering Chemistry Research.
ERC 2021-03
A review of electrolyte equations of state with emphasis on those based on cubic and cubic-plus-association (CPA) models
Georgios M. Kontogeorgis, Anders Schlaikjer, Martin Due Olsen, Bjørn Maribo-Mogensen, KajThomsen, Nicolas von Solms and Xiaodong Liang
Submitted to (Int.J.Thermophysics)
ERC 2021-04
Application of Quantum Chemistry Insights to the Prediction of Phase Equilibria in Associating Systems
John Towne, Xiaodong Liang, Georgios M. Kontogeorgis
Submitted to Ind. Eng. Chem. Res.
ERC 2021-05
Water – hydrocarbon phase equilibria with SAFT-VR Mie equation of state
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier,and Ioannis G. Economou
For publication in Journal of Physical Chemistry B
ERC 2021-06
Importance of the Relative Static Permittivity in electrolyte SAFT-VR Mie Equations of State
Pierre J. Walker, Xiaodong Liang, Georgios M. Kontogeorgis
Submitted to Fluid Phase Equilibrium
ERC 2021-07
Individual Ion Activity Coefficients in Aqueous Electrolytes fromExplicit-Water Molecular Dynamics Simulations
Sina Hassanjani Saravi and Athanassios Z. Panagiotopoulos
J. Phys. Chem. B
ERC 2021-08
Modeling of gas solubility in aqueous electrolyte solutions with SAFT-VR Mie equation of state
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, and Ioannis G. Economou
Submitted to Ind. Eng. Chem.
ERC 2021-09
Distinguishing Weak and Strong Hydrogen Bonds in Liquid Water – A Potential of Mean Force-Based Approach
Aswin V. Muthachikavil, Baoliang Peng, Georgios M. Kontogeorgis, and Xiaodong Liang
J. Phys. Chem. B 2021, 125, 7187−7198
ERC 2021-10
Industrial Requirements for Thermodynamic and Transport Properties – 2020
Georgios M. Kontogeorgis, Ralf Dohrn, Ioannis G. Economou, Jean-Charles de Hemptinne, Antoon ten Kate, Susanna Kuitunen, Miranda Mooijer, Ljudmila Fele Žilnik, and Velisa Vesovic
Ind. Eng. Chem. Res. 2021, 60, 13, 4987–5013
ERC 2021-11
Investigation of the performance of e-CPA for a wide range of properties for aqueous NaCl solutions
Martin Due Olsen, Georgios M. Kontogeorgis, Xiaodong Liang, Nicolas von Solms
Fluid Phase Equilibria Volume 548, 15 November 2021, 113167
ERC 2021-12
An analysis of the parameters in the Debye-Hückel theory
Li Sun, Qun Lei, Baoliang Peng, Georgios M. Kontogeorgis, Xiaodong Liang
ERC 2021-13
Activity coefficients of aqueous electrolytes from implicit-water molecular dynamics simulations
Sina Hassanjani Saravi,Athanassios Z. Panagiotopoulos
Published J. Chem. Phys. 155, 184501 (2021); https://doi.org/10.1063/5.0064963
2020
ERC 2020-01
Evaluating the performance of the PC-SAFT and CPA equations of state on water’s anomalous properties
Evangelos Tsochantaris, Xiaodong Liang, Georgios Kontogeorgis
Submitted to JCED (Special SAFT issue)
ERC 2020-02
Simulations of Activities, Solubilities, Transport Properties, and Nucleation Rates for Aqueous Electrolyte Solutions
Athanassios Z. Panagiotopoulos
(Accepted for Publication, J. Chem. Phys., 2020)
ERC 2020-03
Solubility Modeling of Air in Aqueous Electrolyte Solutions with the e-CPA Equation of State
Li Sun, Xiaodong Liang, Nicolas von Solms, Georgios M. Kontogeorgis
ERC 2020-04
Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity
Qun Lei, Baoliang Peng, Li Sun, Jianhui Luo, Yuan Chen, Georgios M. Kontogeorgis, Xiaodong Liang
ERC 2020-05
Analysis of Some Electrolyte Models Including Their Ability to Predict the Activity Coefficients of Individual Ions
Li Sun, Xiaodong Liang, Nicolas von Solms, and Georgios M. Kontogeorgis
Ind. Eng. Chem. Res. 2020, 59, 25, 11790–11809
2019
ERC 2019-01 (CERE 1913)
“Equations of State in Three Centuries. Are we closer to arriving to a single model for all applications?”
Georgios M. Kontogeorgis, Xiaodong Liang, Alay Arya, and Ioannis Tsivintzelis
(Chemical Engineering Science, X 7 (2020) 1000060)
ERC 2019-02
“The impacts of using a concentration dependent static permittivity in the Debye-Huckel theory”
Qun Lei, Baoliang Peng, Li Sun3, Jianhui Luo, Yuan Chen, Georgios M. Kontogeorgis, and Xiaodong Liang
ERC 2019-03
A Deeper Analysis of Some Electrolyte Models: Effect of Activity Coefficients of Individual Ions and Analysis of Terms
Li Sun, Xiaodong Liang, Nicolas von Solms, Georgios M. Kontogeorgis
(Submitted to Industrial & Engineering Chemistry Research.)