Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion
Open Access
- 2 March 2021
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 154 (9), 094708
- https://doi.org/10.1063/5.0039693
Abstract
We report an ab initio molecular dynamics (MD) simulation investigating the effect of a fully hydrated surface of TiO2 on the water dynamics. It is found that the universal relation between the rotational and translational diffusion characteristics of bulk water is broken in the water layers near the surface with the rotational diffusion demonstrating progressive retardation relative to the translational diffusion when approaching the surface. This kind of rotation–translation decoupling has so far only been observed in the supercooled liquids approaching glass transition, and its observation in water at a normal liquid temperature is of conceptual interest. This finding is also of interest for the application-significant studies of the water interaction with fully hydrated nanoparticles. We note that this is the first observation of rotation–translation decoupling in an ab initio MD simulation of water.Funding Information
- Vetenskapsrådet (2019-04824)
This publication has 51 references indexed in Scilit:
- Nanoconfinement-Mediated Water Treatment: From Fundamental to ApplicationEnvironmental Science & Technology, 2020
- Microstructural and Dynamical Heterogeneities in Ionic LiquidsChemical Reviews, 2020
- Improved Sampling in Ab Initio Free Energy Calculations of Biomolecules at Solid–Liquid Interfaces: Tight-Binding Assessment of Charged Amino Acids on TiO2 Anatase (101)Computation, 2020
- Comparative Study of Water-Mediated Interactions between Hydrophilic and Hydrophobic Nanoscale SurfacesThe Journal of Physical Chemistry B, 2019
- Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studiesMolecular Simulation, 2018
- Structural motifs of water on metal oxide surfacesChemical Society Reviews, 2017
- Water at InterfacesChemical Reviews, 2016
- Water driven adsorption of amino acids on the (101) anatase TiO2 surface: an ab initio studyPhysical Chemistry Chemical Physics, 2014
- Titanium Dioxide in the Service of the Biomedical RevolutionChemical Reviews, 2014
- The bio-nano-interface in predicting nanoparticle fate and behaviour in living organisms: towards grouping and categorising nanomaterials and ensuring nanosafety by designBioNanoMaterials, 2013