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Updated: Sep 12, 2025
08:01
A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization
Published on: August 18, 2022
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Molecular dynamics of ice-active solutions at ice-water interfaces
Benjamin M Harless1, Jasmine K Sindelar1, J Daniel Gezelter1
1Department of Chemistry and Biochemistry, University of Notre Dame, 251 Nieuwland Science Hall, Notre Dame, Indiana 46556, USA.
The Journal of Chemical Physics
|August 5, 2025
Summary
This study used molecular dynamics to investigate how small molecules affect water structure and dynamics near ice. Only DMSO and sodium formate increased friction at the ice-water interface.
Area of Science:
- Physical Chemistry
- Materials Science
- Chemical Physics
Background:
- Understanding solute-water interactions is crucial for cryoprotection and materials science.
- Water's unique hydrogen-bonding network influences its properties, especially in supercooled states and at interfaces.
Purpose of the Study:
- To investigate the effects of various small molecules (solutes) on water structure and dynamics.
- To compare these effects in bulk supercooled liquids versus solutions near ice interfaces.
- To determine how solutes influence interfacial properties like friction and viscosity.
Main Methods:
- Employed molecular dynamics (MD) simulations for bulk supercooled liquids and ice-solution interfaces.
- Utilized reverse non-equilibrium MD to calculate interfacial friction and solution viscosity.
- Analyzed solute-water hydrogen bonding, orientational/translational order, and hydrogen bond dynamics.
Main Results:
- Ionic solutes decreased ordering near ice interfaces but bulk ordering correlated with water's hydrogen bond donor-acceptor balance.
- Hydrogen bond acceptor solutes slowed hydrogen bond lifetimes.
- Liquid phase hydrogen bond jump times correlated directly with shear viscosity.
Conclusions:
- Solute effects on water dynamics are primarily driven by hydrogen bond donor-acceptor imbalance.
- Only DMSO and sodium formate showed increased friction at the ice-water interface.
- Findings offer insights into cryoprotectant mechanisms and interfacial phenomena.
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