Journal
MOLECULAR SIMULATION
Volume 45, Issue 4-5, Pages 425-453Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2018.1511903
Keywords
Self-diffusion coefficient; water; molecular simulations; review
Funding
- Qatar National Research Fund [NPRP 6-1157-2-471, NPRP 6-1547-2-632, NPRP 8-1648-2-688]
- project 'Development of Materials and Devices for Industrial, Health, Environmental and Cultural Applications' under the 'Action for the Strategic Development on the Research and Technological Sector' - Operational Program 'Competitiveness, Entrepreneurshi [MIS 5002567]
- European Union (European Regional Development Fund)
- Department of Process & Energy, TU Delft
- CNPq (The Brazilian National Council for Scientific and Technological Development)
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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.
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