Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
arXiv:1501.01883 · doi:10.1063/1.4919715
Abstract
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice nucleation exists, which coincides with that found previously for a face centered cubic (111) surface. We further investigate the role that the layering of interfacial water plays in heterogeneous ice nucleation and demonstrate that the extent of layering is not a good indicator of ice nucleating ability for all surfaces. Our results suggest that to be an efficient ice nucleating agent, a surface should not bind water too strongly if it is able to accommodate high coverages of water.
7 pages; 8 figures; 1 table; Title modified from previous version on arXiv
References in corpus (3)
- Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
- The Microscopic Features of Heterogeneous Ice Nucleation May Affect the Macroscopic Morphology of Atmospheric Ice Crystals
- Effects of surface interactions on heterogeneous ice nucleation for a monatomic water model
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- What Makes a Good Descriptor for Heterogeneous Ice Nucleation on OH-Patterned Surfaces
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- How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation
- Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
- Simulations of water nano-confined between corrugated planes
- Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation
- Effect of Interfacial Dipole on Heterogeneous Ice Nucleation
- Heterogeneous ice nucleation on model substrates