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Impact of surface nanostructure and wettability on interfacial ice physics

Vasileios-Martin Nikiforidis, Saikat Datta Orcid Logo, Matthew K. Borg Orcid Logo, Rohit Pillai Orcid Logo

The Journal of Chemical Physics, Volume: 155, Issue: 23

Swansea University Author: Saikat Datta Orcid Logo

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DOI (Published version): 10.1063/5.0069896

Abstract

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 popul...

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Published in: The Journal of Chemical Physics
ISSN: 0021-9606 1089-7690
Published: AIP Publishing 2021
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URI: https://cronfa.swan.ac.uk/Record/cronfa69381
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spelling 2025-06-18T11:54:48.7606872 v2 69381 2025-05-01 Impact of surface nanostructure and wettability on interfacial ice physics 9bd04065d05a966dd173d2f247b2b47f 0000-0001-8962-2145 Saikat Datta Saikat Datta true false 2025-05-01 ACEM 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 unfavorable for nucleation within MD timescales. 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. Journal Article The Journal of Chemical Physics 155 23 AIP Publishing 0021-9606 1089-7690 20 12 2021 2021-12-20 10.1063/5.0069896 COLLEGE NANME Aerospace, Civil, Electrical, and Mechanical Engineering COLLEGE CODE ACEM Swansea University Another institution paid the OA fee This work was supported in the UK by the Engineering and Physical Sciences Research Council (EPSRC) under Grant Nos. EP/N016602/1 and EP/R007438/1. 2025-06-18T11:54:48.7606872 2025-05-01T09:44:27.8470280 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering Vasileios-Martin Nikiforidis 1 Saikat Datta 0000-0001-8962-2145 2 Matthew K. Borg 0000-0002-7740-1932 3 Rohit Pillai 0000-0003-0539-7177 4 69381__34508__f56269fed7814039aa2d519534ea0678.pdf 69381.VoR.pdf 2025-06-18T11:51:57.4338787 Output 11881331 application/pdf Version of Record true ©Author(s)2021. All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license. true eng http://creativecommons.org/licenses/by/4.0/
title Impact of surface nanostructure and wettability on interfacial ice physics
spellingShingle Impact of surface nanostructure and wettability on interfacial ice physics
Saikat Datta
title_short Impact of surface nanostructure and wettability on interfacial ice physics
title_full Impact of surface nanostructure and wettability on interfacial ice physics
title_fullStr Impact of surface nanostructure and wettability on interfacial ice physics
title_full_unstemmed Impact of surface nanostructure and wettability on interfacial ice physics
title_sort Impact of surface nanostructure and wettability on interfacial ice physics
author_id_str_mv 9bd04065d05a966dd173d2f247b2b47f
author_id_fullname_str_mv 9bd04065d05a966dd173d2f247b2b47f_***_Saikat Datta
author Saikat Datta
author2 Vasileios-Martin Nikiforidis
Saikat Datta
Matthew K. Borg
Rohit Pillai
format Journal article
container_title The Journal of Chemical Physics
container_volume 155
container_issue 23
publishDate 2021
institution Swansea University
issn 0021-9606
1089-7690
doi_str_mv 10.1063/5.0069896
publisher AIP Publishing
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering
document_store_str 1
active_str 0
description 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 unfavorable for nucleation within MD timescales. 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.
published_date 2021-12-20T05:29:25Z
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score 11.096068

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