Computational Studies of Ice-philic Surfaces

Sean Marks, University of Pennsylvania

Exercising control over the formation of ice and similar crystalline structures is important in a variety of contexts, from preserving organs for transplant to preventing clathrate hydrate plugs in natural gas pipelines. To achieve this control, it is crucial to understand nucleation phenomena at the molecular level. Studies have shown that heterogeneous ice nucleation proceeds orders of magnitude faster than homogeneous nucleation. Therefore, in most real-world contexts, an understanding of ice nucleation phenomena hinges upon identifying the molecular-scale features of surfaces which promote or inhibit heterogeneous ice nucleation.

Certain mineral surfaces and salts, such as kaolinite or silver iodide, are known to facilitate ice nucleation. However, recent work has shown that there is a complex interplay between a surface's morphology and its ice-philicity: small variations in properties such as surface flexibility and lattice mismatch can significantly impact a material's ability to nucleate ice. By using molecular simulations to study the behavior of water near such surfaces, we seek to uncover the molecular characteristics that govern a surface's propensity to nucleate ice and related crystalline structures.

Abstract Author(s): Sean M. Marks, Amish J. Patel