Projects per year
Abstract / Description of output
Ice accumulation on solid surfaces is a severe problem for safety and functioning of a large variety of engineering systems, and its control is an enormous challenge that influences the safety and reliability of many technological applications. The use of molecular dynamics (MD) simulations is popular, but as ice nucleation is a rare event when compared to simulation timescales, the simulations need to be accelerated to force ice to form on a surface, which affects the accuracy and/or applicability of the results obtained. Here, we present an alternative seeded MD simulation approach, which reduces the computational cost, while still ensuring accurate simulations of ice growth on surfaces. In addition, this approach enables, for the first time, brute-force all-atom water simulations of ice growth on surfaces unfavourable for nucleation within MD time-scales. Using this approach, we investigate the effect of surface wettability and structure on ice growth in the crucial surface-ice interfacial region. Our main findings are that the surface structure can induce a flat or buckled overlayer to form within the liquid, and this transition is mediated by surface wettability. The first overlayer and the bulk ice compete to structure the intermediate water layers between them, the relative influence of which is traced using density heat maps and diffusivity measurements. This work provides new understanding on the role of the surface properties on the structure and dynamics of ice growth, and we also present a useful framework for future research on surface icing simulations.
Original language | English |
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Number of pages | 26 |
Journal | Journal of Chemical Physics |
Early online date | 2 Dec 2021 |
DOIs | |
Publication status | E-pub ahead of print - 2 Dec 2021 |
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Dive into the research topics of 'Impact of surface nanostructure and wettability on interfacial ice physics'. Together they form a unique fingerprint.Projects
- 2 Finished
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From Kinetic Theory to Hydrodynamics: re-imagining two fluid models of particle-laden flows
Borg, M. & Reese, J.
1/10/17 → 30/09/21
Project: Research
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Nano-Engineered Flow Technologies: Simulation for Design across Scale and Phase
Reese, J. & Borg, M.
1/01/16 → 31/12/21
Project: Research
Datasets
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Impact of surface nanostructure and wettability on interfacial ice physics
Borg, M. (Creator), Nikiforidis, V. (Creator), Datta, S. (Creator) & Pillai, R. (Creator), Edinburgh DataShare, 6 Dec 2021
DOI: 10.7488/ds/3221, https://pubmed.ncbi.nlm.nih.gov/34937379/
Dataset