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

Ioannis N. Tsimpanogiannis, Othonas A. Moultos, Luís F.M. Franco, Marcelle M. Spera, Máté Erdős, Ioannis Economou

Research output: Contribution to journalArticle

11 Citations (Scopus)


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.

Original languageEnglish
JournalMolecular Simulation
Publication statusAccepted/In press - 1 Jan 2018



  • molecular simulations
  • review
  • Self-diffusion coefficient
  • water

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this