Cox, SJ;
Kathmann, SM;
Slater, B;
Michaelides, A;
(2015)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers.
The Journal of Chemical Physics
, 142
(18)
, Article 184705. 10.1063/1.4919715.
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Abstract
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice nucleation exists, which coincides with that found previously for a face centered cubic (111) surface. We further investigate the role that the layering of interfacial water plays in heterogeneous ice nucleation and demonstrate that the extent of layering is not a good indicator of ice nucleating ability for all surfaces. Our results suggest that to be an efficient ice nucleating agent, a surface should not bind water too strongly if it is able to accommodate high coverages of water.
| Type: | Article |
|---|---|
| Title: | Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4919715 |
| Publisher version: | http://dx.doi.org/10.1063/1.4919715 |
| Language: | English |
| Additional information: | Copyright © 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
| Keywords: | Science & technology, physical sciences, chemistry, physical, physics, atomic, molecular & chemical, chemistry, physics, supercooled water, surfaces, carbon. |
| 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 Chemistry UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1480740 |
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