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Title: Furthering our understanding of heterogeneous ice nucleation with molecular simulation
Author: Cox, S. J.
Awarding Body: University College London (University of London)
Current Institution: University College London (University of London)
Date of Award: 2014
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Ice formation is arguably the most common phase transition on the planet and almost always occurs heterogeneously. Despite the importance of ice formation to the climate, medical and geological sciences, as well as the food and transport industries, a clear understanding of how the properties of a material affect its ability to nucleate ice has remained elusive. This has prevented the rational design of new materials to either inhibit or promote ice nucleation. In this thesis, a wide variety of computational techniques are used to try and further our understanding of heterogeneous ice nucleation. This includes: testing long established theories; investigating ice formation in the presence of a known ice nucleating agent; using simplified model surfaces to elucidate the underlying molecular mechanisms of heterogeneous ice nucleation (and design new ice nucleating agents in silico); and developing transition path sampling techniques to look at some of the fundamental aspects of homogeneous nucleation. The accuracy of commonly used approximations to define the potential energy surface of a closely related system, methane hydrate, is also investigated.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available