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Molecular Simulation Volume 45, 2019 - Issue 4-5: Water
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Articles

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Ioannis N. TsimpanogiannisEnvironmental Research Laboratory, National Center for Scientific Research “Demokritos”, Aghia Paraskevi Attikis, Greece;Institute of Nanoscience and Nanotechnology, National Center for Scientific Research “Demokritos”, Aghia Paraskevi Attikis, GreeceCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0002-3466-1873View further author information
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Othonas A. MoultosEngineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, The NetherlandsCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0001-7477-9684View further author information
ORCID Icon,
Luís F. M. FrancoSchool of Chemical Engineering, University of Campinas, Campinas, BrazilCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0002-9334-9660View further author information
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Marcelle B. de M. SperaSchool of Chemical Engineering, University of Campinas, Campinas, BrazilView further author information
,
Máté ErdősEngineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, The NetherlandsView further author information
&
Ioannis G. EconomouInstitute of Nanoscience and Nanotechnology, National Center for Scientific Research “Demokritos”, Aghia Paraskevi Attikis, Greece;Chemical Engineering Program, Texas A&M University at Qatar, Doha, QatarORCID Iconhttp://orcid.org/0000-0002-2409-6831View further author information
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Pages 425-453 | Received 31 May 2018, Accepted 07 Aug 2018, Published online: 06 Sep 2018
 
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ABSTRACT

We present a detailed overview of classical molecular simulation studies examining the self-diffusion coefficient of water. The self-diffusion coefficient is directly associated with the calculations of tracer or mutual diffusion coefficient of mixtures and, therefore, is a fundamental transport property, essential for an accurate description of mass transfer processes in biological, geological (i.e. energy or environmentally related), and chemical systems. In the current review we explore two distinct research areas. Namely, we discuss the self-diffusion of water in the bulk phase and under confinement. Different aspects that affect the diffusion process, including the molecular models, the system-size effects, the temperature and pressure conditions and the type of confinement are discussed. Finally, possible directions for future research are outlined.

Acknowledgments

This publication was made possible by NPRP [grants number 6-1157-2-471, 6-1547-2-632, 8-1648-2-688] from the Qatar National Research Fund (a member of Qatar Foundation). The statements made herein are solely the responsibility of the authors. INT acknowledges partial support of the work by the project ‘Development of Materials and Devices for Industrial, Health, Environmental and Cultural Applications’ (MIS 5002567) which is implemented under the ‘Action for the Strategic Development on the Research and Technological Sector’, funded by the Operational Program ‘Competitiveness, Entrepreneurship and Innovation’ (NSRF 2014–2020) and co-financed by Greece and the European Union (European Regional Development Fund). OM and ME acknowledge financial support from the department of Process & Energy, TU Delft. LFMF and MBMS acknowledge the financial support from CNPq (The Brazilian National Council for Scientific and Technological Development).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by Qatar National Research Fund [grant number NPRP 6-1157-2-471, NPRP 6-1547-2-632, NPRP 8-1648-2-688]; partial support of the work by the project ‘Development of Materials and Devices for Industrial, Health, Environmental and Cultural Applications’ (MIS 5002567) which is implemented under the ‘Action for the Strategic Development on the Research and Technological Sector’, funded by the Operational Program ‘Competitiveness, Entrepreneurship and Innovation’ (NSRF 2014–2020) and co-financed by Greece and the European Union (European Regional Development Fund). OM and ME acknowledge financial support from the Department of Process & Energy, TU Delft. LFMF and MBMS acknowledge the financial support from CNPq (The Brazilian National Council for Scientific and Technological Development).

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Polarizable point‐charge model for water: Results under normal and extreme conditions
Source: AIP Publishing
Molecular dynamics simulation of liquid water confined inside graphite channels: dielectric and dynamical properties.
Source: American Chemical Society (ACS)
Structural and dynamical properties of water confined between two hydrophilic surfaces
Source: Elsevier BV
Structure and dynamics of water and aqueous solutions: The role of flexibility
Source: AIP Publishing
Non-polarizable force field of water based on the dielectric constant: TIP4P/ε.
Source: American Chemical Society (ACS)
Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles
Source: AIP Publishing
Water models based on a single potential energy surface and different molecular degrees of freedom
Source: AIP Publishing
Diffusion of water molecules confined in slits of rutile TiO2(110) and graphite(0001)
Source: Elsevier BV
From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model
Source: HAL CCSD
Phase coexistence and dynamic properties of water in nanopores.
Source: Springer Science and Business Media LLC
Liquid polyamorphism: Possible relation to the anomalous behaviour of water
Source: Springer Science and Business Media LLC
Hydrogen bonding and molecular mobility in liquid water in external electromagnetic fields
Source: AIP Publishing
Ab initio theory and modeling of water
Source: Proceedings of the National Academy of Sciences
Molecular simulations of water and ion diffusion in nanosized mineral fractures.
Source: American Chemical Society (ACS)
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
Source: AMERICAN CHEMICAL SOCIETY
Ewald summation retards translational motion in molecular dynamics simulation of water
Source: Wiley
The role of molecular flexibility in simulations of water
Source: Informa UK Limited

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