Deliverables Open Research Data Pilot (1) Data Management Plan Open Research Data Pilot Publications Peer reviewed articles (47) 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 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 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 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 Monographic books (1) 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 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
