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Furthering our understanding of heterogeneous ice nucleation with molecular simulation

Cox, SJ; (2014) Furthering our understanding of heterogeneous ice nucleation with molecular simulation. Doctoral thesis , UCL (University College London). Green open access

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Abstract

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.

Type: Thesis (Doctoral)
Title: Furthering our understanding of heterogeneous ice nucleation with molecular simulation
Open access status: An open access version is available from UCL Discovery
Language: English
Additional information: Third party copyright material has been removed from ethesis.
Keywords: ice nucleation, molecular simulation, molecular dynamics, transition path sampling
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1458132
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