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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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Shrinjay Sharma, Salvador R. G. Balestra, Richard Baur, Umang Agarwal, Erik Zuidema, Marcello S. Rigutto, Sofia Calero, Thijs J. H. Vlugt & David Dubbeldam. (2023) RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models. Molecular Simulation 49:9, pages 893-953.
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Maimoona Sharif, Xiaomei Wu, Yunsong Yu, Tingting Zhang & Zaoxiao Zhang. (2022) Estimation of diffusivity and intermolecular interaction strength of secondary and tertiary amine for CO2 absorption process by molecular dynamic simulation. Molecular Simulation 48:6, pages 484-494.
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Alper T. Celebi, Thijs J. H. Vlugt & Othonas A. Moultos. (2021) Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study. Molecular Physics 119:19-20.
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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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Ioannis N. Tsimpanogiannis, Seyed Hossein Jamali, Ioannis G. Economou, Thijs J. H. Vlugt & Othonas A. Moultos. (2020) On the validity of the Stokes–Einstein relation for various water force fields. Molecular Physics 118:9-10.
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Shuwen Yue & Athanassios Z. Panagiotopoulos. (2019) Dynamic properties of aqueous electrolyte solutions from non-polarisable, polarisable, and scaled-charge models. Molecular Physics 117:23-24, pages 3538-3549.
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Kevin Höllring, Andreas Baer, Nataša Vučemilović-Alagić, David M. Smith & Ana-Sunčana Smith. (2024) Anisotropic molecular diffusion in confinement II: A model for structurally complex particles applied to transport in thin ionic liquid films. Journal of Colloid and Interface Science 657, pages 272-289.
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H. Mert Polat, Casper van der Geest, Frédérick de Meyer, Céline Houriez, Thijs J.H. Vlugt & Othonas A. Moultos. (2023) Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study. Fluid Phase Equilibria 575, pages 113913.
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Lili Ma, Hirad S. Salehi, Ruxin Jing, Sandra Erkens, Thijs J.H. Vlugt, Othonas A. Moultos, Michael L. Greenfield & Aikaterini Varveri. (2023) Water diffusion mechanisms in bitumen studied through molecular dynamics simulations. Construction and Building Materials 409, pages 133828.
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Johnnie Phuong, Sarah Mross, Daniel Bellaire, Hans Hasse & Kerstin Münnemann. (2023)
Determination of self‐diffusion coefficients in mixtures with benchtop
13
C NMR spectroscopy via polarization transfer
. Magnetic Resonance in Chemistry.
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Subhadeep Dasgupta, Arun K. S., K. Ganapathy Ayappa & Prabal K. Maiti. (2023) Trajectory-Extending Kinetic Monte Carlo Simulations to Evaluate Pure and Gas Mixture Diffusivities through a Dense Polymeric Membrane. The Journal of Physical Chemistry B 127:45, pages 9841-9849.
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Darya Gurina, Ekaterina Odintsova, Mikhail Krestianinov & Yury Budkov. (2023) Transport properties of imidazolium-based room temperature ionic liquids in confinement of slit charged carbon nanopores: New insights from molecular simulations. Journal of Molecular Liquids 390, pages 122961.
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Kevin Höllring, Andreas Baer, Nataša Vučemilović-Alagić, David M. Smith & Ana-Sunčana Smith. (2023) Anisotropic molecular diffusion in confinement I: Transport of small particles in potential and density gradients. Journal of Colloid and Interface Science 650, pages 1930-1940.
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Afeez O. Gbadamosi, Nasiru S. Muhammed, Shirish Patil, Dhafer Al Shehri, Bashirul Haq, Emmanuel I. Epelle, Mohamed Mahmoud & Muhammad Shahzad Kamal. (2023) Underground hydrogen storage: A critical assessment of fluid-fluid and fluid-rock interactions. Journal of Energy Storage 72, pages 108473.
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Olga O. Lebedenko, Vladislav A. Salikov, Sergei A. Izmailov, Ivan S. Podkorytov & Nikolai R. Skrynnikov. (2023) Using NMR diffusion data to validate MD models of disordered proteins: Test case of N-terminal tail of histone H4. Biophysical Journal.
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Ulrich Tallarek, Dzmitry Hlushkou, Nicole Trebel & Alexandra Höltzel. (2023) Probing Surface Chemistry Effects on Effective Diffusion Coefficients in Hierarchically Porous Media Through Multiscale Simulations . Chemie Ingenieur Technik 95:11, pages 1777-1785.
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Leila Shemshaki, Khadijeh Kalateh, Farrokh Roya Nikmaram & Forogh Adhami. (2023) Molecular dynamics simulations on the water diffusion in modified silica membrane with TiO2. South African Journal of Chemical Engineering 46, pages 165-172.
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Majid Rezaei, Sung Sakong & Axel Groß. (2023) Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 19:17, pages 5712-5730.
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Hongping Yu, Weiqiang Tang, Xiaofei Xu & Shuangliang Zhao. (2023) Molecular interaction-based reaction-diffusion coupling within catalytic nanochannels. Journal of Molecular Liquids 386, pages 122518.
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Jing Wang & Shi-Jie Xie. (2023) The influence of force fields on the structure and dynamics of water confined in ZIF-8 from atomistic simulations. Physical Chemistry Chemical Physics 25:34, pages 23100-23110.
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Lorenzo Agosta, Daniel Arismendi‐Arrieta, Mikhail Dzugutov & Kersti Hermansson. (2023)
Origin of the Hydrophobic Behaviour of Hydrophilic CeO
2
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Lorenzo Agosta, Daniel Arismendi‐Arrieta, Mikhail Dzugutov & Kersti Hermansson. (2023)
Origin of the Hydrophobic Behaviour of Hydrophilic CeO
2
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Gobin Raj Acharya, Madhusudan Tyagi, Eugene Mamontov & Peter M. Hoffmann. (2023) Diffusion Dynamics of Water and Ethanol in Graphene Oxide. The Journal of Physical Chemistry B 127:33, pages 7384-7393.
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Eliška Rezlerová, Filip Moučka, Milan Předota & Martin Lísal. (2023) Structure and self-diffusivity of alkali-halide electrolytes in neutral and charged graphene nanochannels. Physical Chemistry Chemical Physics 25:32, pages 21579-21594.
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Parsa Habibi, Julien R. T. Postma, Johan T. Padding, Poulumi Dey, Thijs J. H. Vlugt & Othonas A. Moultos. (2023)
Thermodynamic and Transport Properties of H
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Pavlína Matysová, Martin Lísal & Filip Moučka. (2023) Molecular simulations of alkali metal halide hydrates. Journal of Molecular Liquids 384, pages 122197.
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Xiaojin Zheng, Thomas R. Underwood & Ian C. Bourg. (2023) Molecular dynamics simulation of thermal, hydraulic, and mechanical properties of bentonite clay at 298 to 373 K. Applied Clay Science 240, pages 106964.
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Yuliang Zou, Benjamin Maillet, Laurent Brochard & Philippe Coussot. (2023) Fast transport diffusion of bound water in cellulose fiber network. Cellulose 30:12, pages 7463-7478.
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Wenhui Li, Hongbo Zeng & Tian Tang. (2023)
Molecular Dynamics Simulation of a Brine Droplet under an Electric Field: Distinct Behavior Shown by NaCl and CaCl
2
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J. T. Gerig. (2023) Examination of Solvent Interactions with Trp-Cage in 1,1,1,3,3,3-Hexafluoro-2-propanol-water at 298 K through MD Simulations and Intermolecular Nuclear Overhauser Effects. The Journal of Physical Chemistry B 127:22, pages 5062-5071.
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Yuhan Li, Lu-Wen Zhang & Benlong Wang. (2023) Role of Mutual Diffusion in the Dissolution Behavior of One Primary Bulk Gas Nanobubble in Liquid: A Molecular Dynamics Study. Langmuir 39:22, pages 7684-7693.
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Simon Gravelle, Sabina Haber-Pohlmeier, Carlos Mattea, Siegfried Stapf, Christian Holm & Alexander Schlaich. (2023) NMR Investigation of Water in Salt Crusts: Insights from Experiments and Molecular Simulations. Langmuir 39:22, pages 7548-7556.
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Dominik Schaefer, Maximilian Kohns & Hans Hasse. (2023) Molecular modeling and simulation of aqueous solutions of alkali nitrates. The Journal of Chemical Physics 158:13.
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You Wang, Jorge Ivan Amaro-Estrada & Carlos Torres-Verdín. (2023) Quantifying Magnetic Resonance Effects Due to Solid–Fluid Interactions on Confined Water within Quartz-Lined Nanopores via Molecular Dynamics Simulations. The Journal of Physical Chemistry C 127:8, pages 4283-4294.
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H. Dorrani & A. Mohebbi. (2023) A Comparative Study of TIP4P-2005, SPC/E, SPC, and TIP3P-Ew Models for Predicting Water Transport Coefficients Using EMD and NEMD Simulations. Journal of Engineering Thermophysics 32:1, pages 138-161.
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Gastón A. González, Ruben A. Fritz, Yamil J. Colón & Felipe Herrera. (2023) Model reduction for molecular diffusion in nanoporous media. Physical Review Materials 7:3.
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Xiaohan Li & Ian C. Bourg. (2023) Microphysics of liquid water in sub-10 nm ultrafine aerosol particles. Atmospheric Chemistry and Physics 23:4, pages 2525-2556.
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Márcio S. Gomes-Filho, Alberto Torres, Alexandre Reily Rocha & Luana S. Pedroza. (2023) Size and Quality of Quantum Mechanical Data Set for Training Neural Network Force Fields for Liquid Water. The Journal of Physical Chemistry B 127:6, pages 1422-1428.
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Bowei Zhang, Xiao Zhao, Yunan Chen, Zhiwei Ge & Hui Jin. (2023)
Investigation of H
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Rafał Kiełbik, Krzysztof Hałagan, Kamil Rudnicki, Grzegorz Jabłoński, Piotr Polanowski & Jarosław Jung. (2023) Simulation of diffusion in dense molecular systems on ARUZ – Massively-parallel FPGA-based machine. Computer Physics Communications 283, pages 108591.
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Athanassios Z. Panagiotopoulos & Shuwen Yue. (2023) Dynamics of Aqueous Electrolyte Solutions: Challenges for Simulations. The Journal of Physical Chemistry B 127:2, pages 430-437.
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W. A. van Rooijen, P. Habibi, K. Xu, P. Dey, T. J. H. Vlugt, H. Hajibeygi & O. A. Moultos. (2023)
Interfacial Tensions, Solubilities, and Transport Properties of the H
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Eliška Rezlerová, Surendra Kumar Jain & Martin Lísal. (2022)
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Fernanda R Leivas & Marcia C Barbosa. (2023) Atmospheric water harvesting using functionalized carbon nanocones. Beilstein Journal of Nanotechnology 14, pages 1-10.
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H. Mert Polat, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Othonas A. Moultos & Thijs J.H. Vlugt. (2023) Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study. Fluid Phase Equilibria 564, pages 113587.
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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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Parsa Habibi, Ahmadreza Rahbari, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J. H. Vlugt & Othonas A. Moultos. (2022)
A New Force Field for OH
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in Aqueous NaOH and KOH Solutions
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Marcelle B.M. Spera, Flávia N. Braga, Rodrigo A.C. Bartolomeu, Ioannis G. Economou & Luís F.M. Franco. (2022) Diffusion of fluids confined in carbonate minerals: A molecular dynamics simulation study for carbon dioxide and methane–ethane mixture within calcite. Fuel 325, pages 124800.
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Three-Dimensional Confinement of Water: H
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O Exhibits Long-Range (>50 nm) Structure while D
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O Does Not
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