Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
By I. Tsimpanogiannis, Othonas A. Moultos, L. F. Franco, M. B. Spera, Máté Erdős, Ioannis G. Economou. Molecular Simulation, 2018
206 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Biomedical Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/551efb33326c187e90534ab93ef2ccd3940dbf86
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In Biomedical Engineering
Citations in the corpus
- Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far (2020, background): “These results are in agreement with the self-diffusivity of SPC/E water reported in literature [127,142,145].”