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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 113, 2015 - Issue 17-18: Special Issue in Honour of Jean-Pierre Hansen
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Invited Articles

Diffusion in bulk liquids: finite-size effects in anisotropic systems

Alexandru Botan Centre for Materials Science and Nanotechnology, Department of Physics, University of Oslo , Oslo, NorwayORCID Iconhttps://orcid.org/0000-0002-9564-5180
ORCID Icon,
Virginie Marry Sorbonne Universités , UPMC Univ Paris 06, UMR PHENIX, Paris, France; CNRS , UMR PHENIX, Paris, France
&
Benjamin Rotenberg Sorbonne Universités , UPMC Univ Paris 06, UMR PHENIX, Paris, France; CNRS , UMR PHENIX, Paris, FranceCorrespondence[email protected]
Pages 2674-2679 | Received 16 Jan 2015, Accepted 17 Feb 2015, Published online: 20 Mar 2015

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Anele Mkanya, Giuseppe Pellicane, Franklin S. Ramos, Ana M. Ramos & Lloyd L. Lee. (2019) On the structure, property, and phase behaviour of the symmetric Yukawa mixtures: testing of the consistent integral equation theories. Molecular Physics 117:6, pages 784-793.
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Yoshiki Ishii, Satoshi Kasai, Mathieu Salanne & Norikazu Ohtori. (2015) Transport coefficients and the Stokes–Einstein relation in molten alkali halides with polarisable ion model. Molecular Physics 113:17-18, pages 2442-2450.
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Mauricio Sevilla, Atreyee Banerjee & Robinson Cortes-Huerto. (2023) Finite-size excess-entropy scaling for simple liquids. The Journal of Chemical Physics 158:20.
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Valeria Conti Nibali, Sthitadhi Maiti, Franz Saija, Matthias Heyden & Giuseppe Cassone. (2023) Electric-field induced entropic effects in liquid water. The Journal of Chemical Physics 158:18.
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Brian A. Shoemaker, Tiago S. Domingues & Amir Haji-Akbari. (2022) Ideal Conductor Model: An Analytical Finite-Size Correction for Nonequilibrium Molecular Dynamics Simulations of Ion Transport through Nanoporous Membranes. Journal of Chemical Theory and Computation.
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Tulio Honorio, Helena Carasek & Oswaldo Cascudo. (2022) Water self-diffusion in C-S-H: Effect of confinement and temperature studied by molecular dynamics. Cement and Concrete Research 155, pages 106775.
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Federico Grasselli. (2022) Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials. The Journal of Chemical Physics 156:13.
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Sarwar Hussain & Amir Haji-Akbari. (2022) How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation. The Journal of Chemical Physics 156:5.
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Yashraj M. Wani, Penelope Grace Kovakas, Arash Nikoubashman & Michael P. Howard. (2022) Diffusion and sedimentation in colloidal suspensions using multiparticle collision dynamics with a discrete particle model. The Journal of Chemical Physics 156:2.
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Lucy M Morgan, Michael P Mercer, Arihant Bhandari, Chao Peng, Mazharul M Islam, Hui Yang, Julian Holland, Samuel W Coles, Ryan Sharpe, Aron Walsh, Benjamin J Morgan, Denis Kramer, M Saiful Islam, Harry E Hoster, Jacqueline Sophie Edge & Chris-Kriton Skylaris. (2021) Pushing the boundaries of lithium battery research with atomistic modelling on different scales. Progress in Energy 4:1, pages 012002.
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Calen J. Leverant, Jacob A. Harvey & Todd M. Alam. (2020) Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids. The Journal of Physical Chemistry Letters 11:24, pages 10375-10381.
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José M. Otero-Mato, Hadrián Montes-Campos, Oscar Cabeza, Luis J. Gallego & Luis M. Varela. (2020) Nanoconfined ionic liquids: A computational study. Journal of Molecular Liquids 320, pages 114446.
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Nicholas T. Liesen, Gabriel A. Palermo, Isamu Kusaka & Shunji Egusa. (2020) Measurement and prediction of kinematic viscosity for linear ethers. The Journal of Chemical Physics 153:2.
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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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Víctor Gómez-González, J. Manuel Otero-Mato, Hadrián Montes-Campos, Xabier García-Andrade, Amador García-Fuente, Andrés Vega, Jesús Carrete, Oscar Cabeza, Luis J. Gallego & Luis M. Varela. (2020) Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids. Journal of Molecular Liquids 303, pages 112647.
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Thiago J.P. dos Santos, Charlles R.A. Abreu, Bruno A.C. Horta & Frederico W. Tavares. (2020) Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields. The Journal of Supercritical Fluids 155, pages 104639.
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Seyed Hossein Jamali, Remco Hartkamp, Christos Bardas, Jakob Söhl, Thijs J. H. Vlugt & Othonas A. Moultos. (2018) Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics. Journal of Chemical Theory and Computation 14:11, pages 5959-5968.
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Christopher J. Fennell, Neda Ghousifam, Jennifer M. Haseleu & Heather Gappa-Fahlenkamp. (2018) Computational Signaling Protein Dynamics and Geometric Mass Relations in Biomolecular Diffusion. The Journal of Physical Chemistry B 122:21, pages 5599-5609.
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Seyed Hossein Jamali, Ludger Wolff, Tim M. Becker, André Bardow, Thijs J. H. Vlugt & Othonas A. Moultos. (2018) Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics. Journal of Chemical Theory and Computation 14:5, pages 2667-2677.
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Vassilis Pontikis, Gianguido Baldinozzi, Laurence Luneville & David Simeone. (2017) Near transferable phenomenological n -body potentials for noble metals . Journal of Physics: Condensed Matter 29:35, pages 355701.
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Pauline Simonnin, Benoı̂t Noetinger, Carlos Nieto-Draghi, Virginie Marry & Benjamin Rotenberg. (2017) Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation. Journal of Chemical Theory and Computation 13:6, pages 2881-2889.
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Adelchi J. Asta, Maximilien Levesque, Rodolphe Vuilleumier & Benjamin Rotenberg. (2017) Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions. Physical Review E 95:6.
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Nikolai A. Volkov, Alexander K. Shchekin, Nikolay V. Tuzov, Tatiana S. Lebedeva & Marina A. Kazantseva. (2017) Molecular modeling of ionic aggregates at several concentrations of SDS in aqueous solution. Journal of Molecular Liquids 236, pages 414-421.
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Zhouhua Wang, Yun Li, Huang Liu, Fanhua Zeng, Ping Guo & Wei Jiang. (2017) Study on the Adsorption, Diffusion and Permeation Selectivity of Shale Gas in Organics. Energies 10:1, pages 142.
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Othonas A. Moultos, Yong Zhang, Ioannis N. Tsimpanogiannis, Ioannis G. Economou & Edward J. Maginn. (2016) System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n -alkanes, and poly(ethylene glycol) dimethyl ethers . The Journal of Chemical Physics 145:7.
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