COMPUTATIONAL MATERIALS DESIGN FOR EXERCISING CONTROL OVER ICE FORMATION

Loading...
Thumbnail Image
Degree type
PhD
Graduate group
Chemical and Biomolecular Engineering
Discipline
Materials Engineering
Physics
Engineering
Subject
ice
interface
molecular
simulations
thermodynamics
Funder
Grant number
License
Copyright date
01/01/2025
Distributor
Related resources
Author
Vicars, Zachariah, Thomas
Contributor
Abstract

The nucleation and adhesion of ice to solid surfaces plays an important role in a wide range of contexts, from serving as nuclei for clouds in the upper atmosphere to forming on the surfaces of aircraft and ships, reducing their performance. Controlling the formation of ice using additives or novel coatings has, consequently, been a long-standing pursuit in materials science. Here, we employ molecular simulations to explore the nano-scale detail of ice formation on a variety of surfaces and determine what molecular features are necessary to create surfaces that display extreme ice-phobicity and ice-philicity by modulating lattice match, surface polarity, and surface attractions. We further extend these results to quantify surface ice-philicity on chemically and topographically complex surfaces by focusing on the thermodynamics of interfacial water molecules. These results serve as a foundation for future molecular studies of ice formation in all sorts of environments, with the goal of designing materials that can reliably control the formation of ice.

Advisor
Patel, Amish, J
Date of degree
2025
Date Range for Data Collection (Start Date)
Date Range for Data Collection (End Date)
Digital Object Identifier
Series name and number
Volume number
Issue number
Publisher
Publisher DOI
Journal Issue
Comments
Recommended citation