Enhanced Molecular Simulations of Ice Nucleation
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. Hence, an understanding of ice nucleation phenomena in most real-world contexts hinges upon identifying the molecular-scale features of surfaces that 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 affect a material's ability to nucleate ice. Studies also suggest that similar features are expected to govern the behavior of antifreeze proteins (AFPs), kinetic inhibitors of ice nucleation that enable organisms to survive in sub-zero environments.
By using specialized 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 stimulate (or inhibit) ice and related crystalline structures.
Abstract Author(s): Sean M. Marks, Amish Patel, Saeed Najafi