Deliverables Open Research Data Pilot (1) Data Management Plan Open Research Data Pilot Publications Peer reviewed articles (27) 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 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 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 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 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 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 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 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 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 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 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 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 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 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 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
