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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 9-10: Thermodynamics 2019 Conference
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Thermodynamics 2019 Special Issue

On the validity of the Stokes–Einstein relation for various water force fields

Ioannis N. Tsimpanogiannisa Chemical Process & Energy Resources Institute (CPERI), Centre for Research & Technology Hellas (CERTH)Thermi-Thessaloniki, GreeceCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-3466-1873View further author information
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Seyed Hossein Jamalib Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, The NetherlandsORCID Iconhttps://orcid.org/0000-0002-4198-0901View further author information
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Ioannis G. Economouc Chemical Engineering Program, Texas A&M University at Qatar, Doha, QatarORCID Iconhttps://orcid.org/0000-0002-2409-6831View further author information
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Thijs J. H. Vlugtb Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, The NetherlandsORCID Iconhttps://orcid.org/0000-0003-3059-8712View further author information
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Othonas A. Moultosb Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, The NetherlandsCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0001-7477-9684View further author information
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Article: e1702729 | Received 21 Oct 2019, Accepted 22 Nov 2019, Published online: 16 Dec 2019

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Othonas A. Moultos & Ioannis N. Tsimpanogiannis. (2023) Predictive model for the intra-diffusion coefficients of H2 and O2 in vapour H2O based on data from molecular dynamics simulations. Molecular Physics 121:19-20.
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Alper T. Celebi, Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt & Othonas A. Moultos. (2021) Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far. Molecular Simulation 47:10-11, pages 831-845.
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Stephan Mohr, Rémi Pétuya & Ioannis N. Tsimpanogiannis. Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line. Molecular Physics 0:0.
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Articles from other publishers (18)

H. Mert Polat, Felipe M. Coelho, Thijs J. H. Vlugt, Luís Fernando Mercier Franco, Ioannis N. Tsimpanogiannis & Othonas A. Moultos. (2024) Diffusivity of CO 2 in H 2 O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement . Journal of Chemical & Engineering Data.
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Panagiotis Kastanidis, George E. Romanos, Athanasios K. Stubos, Georgia Pappa, Epaminondas Voutsas & Ioannis N. Tsimpanogiannis. (2024) Evaluation of a Simplified Model for Three-Phase Equilibrium Calculations of Mixed Gas Hydrates. Energies 17:2, pages 440.
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Feranmi V. Olowookere & C. Heath Turner. (2023) Predicting Gaseous Solute Diffusion in Viscous Multivalent Ionic Liquid Solvents. The Journal of Physical Chemistry B 127:42, pages 9144-9154.
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Avery A. Agles & Ian C. Bourg. (2023) Structure–Thermodynamic Relationship of a Polysaccharide Gel (Alginate) as a Function of Water Content and Counterion Type (Na vs Ca). The Journal of Physical Chemistry B 127:8, pages 1828-1841.
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Ioannis N. Tsimpanogiannis & Othonas A. Moultos. (2023) Is Stokes-Einstein relation valid for the description of intra-diffusivity of hydrogen and oxygen in liquid water?. Fluid Phase Equilibria 563, pages 113568.
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Cesare Malosso, Linfeng Zhang, Roberto Car, Stefano Baroni & Davide Tisi. (2022) Viscosity in water from first-principles and deep-neural-network simulations. npj Computational Materials 8:1.
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Gan Ren & Yanting Wang. (2021) Conservation of the Stokes–Einstein relation in supercooled water. Physical Chemistry Chemical Physics 23:43, pages 24541-24544.
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Reza Rabani, Mohammad Hassan Saidi, Laurent Joly, Samy Merabia & Ali Rajabpour. (2021) Enhanced local viscosity around colloidal nanoparticles probed by equilibrium molecular dynamics simulations. The Journal of Chemical Physics 155:17.
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Paola Gallo, Johannes Bachler, Livia E. Bove, Roland Böhmer, Gaia Camisasca, Luis E. Coronas, Horacio R. Corti, Ingrid de Almeida Ribeiro, Maurice de Koning, Giancarlo Franzese, Violeta Fuentes-Landete, Catalin Gainaru, Thomas Loerting, Joan Manuel Montes de Oca, Peter H. Poole, Mauro Rovere, Francesco Sciortino, Christina M. Tonauer & Gustavo A. Appignanesi. (2021) Advances in the study of supercooled water. The European Physical Journal E 44:11.
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Francesco Giorgi, Peter Macko, Judith M. Curran, Maurice Whelan, Andrew Worth & Eann A. Patterson. (2021) Settling dynamics of nanoparticles in simple and biological media. Royal Society Open Science 8:11.
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Ioannis N. Tsimpanogiannis, Samadarshi Maity, Alper T. Celebi & Othonas A. Moultos. (2021) Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations. Journal of Chemical & Engineering Data 66:8, pages 3226-3244.
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Hao Zhang, Xinyi Wang, Hai-Bin Yu & Jack F. Douglas. (2021) Dynamic heterogeneity, cooperative motion, and Johari–Goldstein $$\beta $$-relaxation in a metallic glass-forming material exhibiting a fragile-to-strong transition. The European Physical Journal E 44:4.
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Zahra Ghannad. (2021) Identification of time scales of the violation of the Stokes–Einstein relation in Yukawa liquids. Physics of Plasmas 28:4.
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Ivan M. Zeron, Miguel A. Gonzalez, Edoardo Errani, Carlos Vega & Jose L. F. Abascal. (2021) “In Silico” Seawater. Journal of Chemical Theory and Computation 17:3, pages 1715-1725.
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Alexander Kholmanskiy. (2021) Hydrogen bonds and dynamics of liquid water and alcohols. Journal of Molecular Liquids 325, pages 115237.
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Máté Erdős, Michalis Frangou, Thijs J.H. Vlugt & Othonas A. Moultos. (2021) Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study. Fluid Phase Equilibria 528, pages 112842.
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Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt & Othonas A. Moultos. (2020) Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation. Journal of Chemical Theory and Computation 16:6, pages 3799-3806.
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Ioannis Tsimpanogiannis & Othonas A. Moultos. (2022) Is Stokes−Einstein Relation Valid for the Description Of Intra-Diffusivity of Hydrogen and Oxygen in Liquid Water?. SSRN Electronic Journal.
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