Print Email Facebook Twitter Self-diffusion coefficient of bulk and confined water Title Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies Author Tsimpanogiannis, Ioannis N. (National Centre for Scientific Research Demokritos) Moultos, O. (TU Delft Engineering Thermodynamics) Franco, Luís F.M. (University of Campinas) Spera, Marcelle B.de M. (University of Campinas) Erdös, M. (TU Delft Engineering Thermodynamics) Economou, Ioannis G. (National Centre for Scientific Research Demokritos; Texas A&M University at Qatar) Date 2019 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. Subject molecular simulationsreviewSelf-diffusion coefficientwater To reference this document use: http://resolver.tudelft.nl/uuid:65e6bb86-b5df-4d81-a8d8-1a187a01b2f4 DOI https://doi.org/10.1080/08927022.2018.1511903 Embargo date 2019-09-06 ISSN 0892-7022 Source Molecular Simulation, 45 (4-5), 425-453 Bibliographical note Accepted Author Manuscript Part of collection Institutional Repository Document type review Rights © 2019 Ioannis N. Tsimpanogiannis, O. Moultos, Luís F.M. Franco, Marcelle B.de M. Spera, M. Erdös, Ioannis G. Economou Files PDF review_paper_water_Supple ... terial.pdf 7.72 MB Close viewer /islandora/object/uuid:65e6bb86-b5df-4d81-a8d8-1a187a01b2f4/datastream/OBJ/view