Agradecimentos: 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’...

Agradecimentos: 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)

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...

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

CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ

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