Davies, Michael Benedict;
(2023)
Solving mysteries of ice formation with simulation and data-driven methods.
Doctoral thesis (Ph.D), UCL (University College London).
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Abstract
At first glance the formation of ice might seem a mundane everyday phenomenon. But upon closer inspection it reveals a powerful and mysterious nature. Its impacts are vast: from glaciers, to cryopreservation, to climate modelling, it is at the heart of a myriad of technologies and natural phenomena. And its formation is perplexing: a foreign material is almost always required to facilitate its formation, yet despite over 75 years of research no reliable method or guideline exists to predict how or which materials can do this. This thesis looks to solve the mysteries of ice formation by utilising simulation and data-driven techniques to understand it on the molecular level. In chapter 3, we show how to design materials to nucleate desired polytypes of ice, including the elusive cubic ice, and show that the process is controlled by the structure of interfacial water. In chapter 4, we develop a model that accurately predicts the ice nucleation ability of materials. Deep learning techniques enable an easy, cheap, and rapid method, that requires just an image of room temperature water in contact with the material. Chapters 5 and 6 investigate the amorphous ices. Using these glassy states as models for the liquid has emerged in the field as the potential key to resolving the famous many anomalies of liquid water. In chapter 5, we find evidence that the most common form of water in the universe, low-density amorphous ice, is not actually amorphous but a partially crystallised state. This has implications for its connections to the liquid and its roles in nature and technology. In chapter 6, a new form of amorphous ice with a density close to that of liquid water is presented. The subsequently named “medium-density amorphous ice” may represent the true glassy state of liquid water.
| Type: | Thesis (Doctoral) |
|---|---|
| Qualification: | Ph.D |
| Title: | Solving mysteries of ice formation with simulation and data-driven methods |
| Open access status: | An open access version is available from UCL Discovery |
| Language: | English |
| Additional information: | Copyright © The Author 2022. Original content in this thesis is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) Licence (https://creativecommons.org/licenses/by-nc/4.0/). Any third-party copyright material present remains the property of its respective owner(s) and is licensed under its existing terms. Access may initially be restricted at the author’s request. |
| UCL classification: | UCL 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 Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10164843 |
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