Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ arXiv.org e-Print Ar...arrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
The Journal of Chemical Physics
Article . 2025 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2025
License: CC BY
Data sources: Datacite
versions View all 4 versions
addClaim

Molecular dynamics of ice-active solutions at ice–water interfaces

Authors: Benjamin M. Harless; Jasmine K. Sindelar; J. Daniel Gezelter;

Molecular dynamics of ice-active solutions at ice–water interfaces

Abstract

Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH2(OH)2], carboxylic acid conjugates (HCOOH and HCOONa), an ammonium salt (NH4Cl), and two alkyl halide salts (NaCl and NaF). MD simulations were carried out for bulk supercooled liquids and solutions in contact with ice. Solute and water hydrogen bonding, orientational and translational order, and hydrogen bond jump dynamics were compared in bulk and as a function of distance from the solute molecules. Reverse non-equilibrium molecular dynamics simulations were used to determine interfacial widths, friction coefficients (κ) with ice, and solution phase viscosities (η). Ionic solutes were found to reduce orientational and translational ordering near the ice interfaces. However, in bulk liquids, we find a correlation between orientational ordering and the statistics of water hydrogen bonds—a donor–acceptor imbalance in water has the greatest impact on ordering in the bulk liquids. Although ionic solutions exhibited similar effects on the water structure, the effect on dynamics depends most directly on donor–acceptor imbalance. Solutes that are hydrogen bond acceptors were found to slow hydrogen bond lifetimes relative to hydrogen bond donors. We also observed a direct correlation between the liquid phase hydrogen-bond jump times and shear viscosity. Finally, of all the solutes studied, only DMSO and sodium formate exhibited increased friction at the ice–water interface.

Related Organizations
Keywords

Chemical Physics (physics.chem-ph), Soft Condensed Matter, Chemical Physics, Soft Condensed Matter (cond-mat.soft), FOS: Physical sciences

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green