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Updated: Apr 22, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Lattice-scale variations in viscosity are correlated with solution structure at mineral-water interfaces
Elias Nakouzi1, Haoyuan Shi2, Jaeyoung Heo2
1Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Department of Chemical Engineering, University of Washington, Seattle, Washington 98195, United States.
Interfacial solution viscosity near mineral surfaces is 10-100 times higher than bulk, showing sub-nanometer variations. This anisotropic viscosity, influenced by crystal structure and water bonding, impacts nanocrystal attachment dynamics.
Area of Science:
- Physical Chemistry
- Surface Science
- Nanotechnology
Background:
- Viscosity increases significantly at solid-liquid interfaces due to ion and water molecule interactions.
- This phenomenon is crucial for understanding nanofluidics, colloidal dynamics, and electrochemistry.
Purpose of the Study:
- To investigate dissipative forces and interfacial solution viscosity at the boehmite-water interface.
- To correlate interfacial viscosity with crystal lattice structure and solution structure.
Main Methods:
- 3D atomic force microscopy (AFM) for direct measurement.
- Molecular dynamics (MD) simulations for detailed analysis.
- Statistical mechanical analysis for theoretical insights.
Main Results:
- Interfacial viscosity (η) increased 10-100 fold approaching the surface, with peaks up to 44-71 times bulk viscosity.
- Sub-nanometer variations in viscosity were observed within 0.5 nm of the interface, templated by the crystal lattice.
- Anisotropic viscosity and increased friction were linked to hydrogen bonding of interfacial water, especially along the [001] direction.
Conclusions:
- Solution viscosity at mineral-water interfaces is anisotropic and structurally dependent.
- Interfacial water structure and hydrogen bonding significantly influence dissipative forces.
- Findings provide insights into nanocrystal attachment dynamics at interfaces.
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