An extended Stokes-Einstein model for condensed ionic water structures with topological complexity

Peizhao Li, Haibao Lu*, Yong-Qing Fu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


'What is the structure of water?' This has been a perplexing question for a long time and water structure with various phases is a great topic of research interest. Topological complexity generally occurs because hydrophilic ions strongly influence the size and shape of condensed water structures owing to their kosmotropic and chaotropic transitions. In this study, an extended Stokes-Einstein model incorporating Flory-Huggins free energy equation is proposed to describe the constitutive relationship between dynamic diffusion and condensed water structure with a topological complexity. The newly developed model provides a geometrical strategy of end-to-end distance and explores the constitutive relationship between condensed ionic water structures and their dynamic diffusion behaviors. A free-energy function is then formulated to study thermodynamics in electrolyte aqueous solution, in which the condensed ionic water structures undergo topologically complex changes. Finally, effectiveness of the proposed model is verified using both molecular dynamics simulations and experimental results reported in literature.
Original languageEnglish
Article number475101
Pages (from-to)1-10
Number of pages10
JournalJournal of Physics Condensed Matter
Issue number47
Early online date29 Sept 2022
Publication statusPublished - 21 Nov 2022


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