Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity

Abstract

Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material's surface affect its ability to form ice has remained elusive. Here, we use molecular dynamics simulations to directly probe heterogeneous ice nucleation at a hexagonal surface of a nanoparticle of varying hydrophilicity. Surprisingly, we find that structurally identical surfaces can both inhibit and promote ice formation and analogous to a chemical catalyst, it is found that an optimal interaction between the surface and the water exists for promoting ice nucleation. We use our microscopic understanding of the mechanism to design a modified surface in silico with enhanced ice nucleating ability.

arXiv comment5 pages; 3 figures; Title changed from previous version on arXiv

References in corpus (12)

• Structural transformation in supercooled water controls the crystallization rate of ice
• A molecular perspective of water at metal interfaces
• Homogeneous ice nucleation at moderate supercooling from molecular simulation
• The role of van der Waals forces in water adsorption on metals
• Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
• The molecular structure of the interface between water and a hydrophobic substrate is liquid-vapor like
• Free energy landscapes for homogeneous nucleation of ice for a monatomic water model
• The Microscopic Features of Heterogeneous Ice Nucleation May Affect the Macroscopic Morphology of Atmospheric Ice Crystals
• Heterogeneous ice nucleation on silver-iodide-like surfaces
• Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
• Suppression of Sub-surface Freezing in Free-Standing Thin Films of a Coarse-grained Model of Water
• Effects of surface interactions on heterogeneous ice nucleation for a monatomic water model

Cited by in corpus (19)

• Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
• The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity
• Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
• Long-term deep supercooling of large-volume water via surface sealing with immiscible liquids
• Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
• What Makes a Good Descriptor for Heterogeneous Ice Nucleation on OH-Patterned Surfaces
• How to Quantify and Avoid Finite Size Effects in Computational Studies of Crystal Nucleation: The Case of Heterogeneous Ice Nucleation
• Stabilization of AgI's polar surfaces by the aqueous environment, and its implications for ice formation
• Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline Surfaces
• Crystalline clusters in mW water: stability, growth, and grain boundaries
• Thermodynamic and Kinetic Anisotropies in Octane Thin Films
• 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
• How do interfaces alter the dynamics of supercooled water?
• Hydrogen Polarity of Interfacial Water Regulates Heterogeneous Ice Nucleation
• Simulations of water nano-confined between corrugated planes
• Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation
• d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations
• Heterogeneous ice nucleation on model substrates