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Data for The role of structural order in heterogeneous ice nucleation
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Sosso, Gabriele C., Backus, Ellen, Sudera, Prerna, Backes, Anna T., Michaelides, Angelos, Whale, Thomas F., Fröhlich-Nowoisky, Janine and Bonn, Mischa (2022) Data for The role of structural order in heterogeneous ice nucleation. [Dataset]
Plain Text (Readme file)
README - Published Version Available under License Creative Commons Attribution 4.0. Download (787b) |
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Archive (TGZ) (Dataset)
CHL_MONO_WRAP.tar.gz - Published Version Available under License Creative Commons Attribution 4.0. Download (984Kb) |
Official URL: http://wrap.warwick.ac.uk/164520/
Abstract
The freezing of water into ice is a key process that is still not fully understood. It generally requires an impurity of some description to initiate the heterogeneous nucleation of the ice crystals. The molecular structure, as well as the extent of structural order within the impurity in question, both play an essential role in determining its effectiveness. However, disentangling these two contributions is a challenge for both experiments and simulations. In this work, we have systematically investigated the ice-nucleating ability of the very same compound, cholesterol, from the crystalline (and thus ordered) form to disordered self-assembled monolayers. Leveraging a combination of experiments and simulations, we identify a ”sweet spot” in terms of the surface coverage of the monolayers, whereby cholesterol maximises its ability to nucleate ice (which remains inferior to that of crystalline cholesterol) by enhancing the structural order of the interfacial water molecules. These findings have practical implications for the rational design of synthetic ice-nucleating agents.
Item Type: | Dataset | ||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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Library of Congress Subject Headings (LCSH): | Ice nuclei, Nucleation, Atmospheric nucleation, Ice crystals -- Growth | ||||||||||||
Publisher: | University of Warwick, Department of Chemistry | ||||||||||||
Official Date: | 13 April 2022 | ||||||||||||
Dates: |
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Status: | Not Peer Reviewed | ||||||||||||
Publication Status: | Published | ||||||||||||
Media of Output (format): | .dat, .txt, .eps, .gp | ||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||
Copyright Holders: | University of Warwick | ||||||||||||
Description: | The dataset is organised as follows: - FIG_1: data re: Figure 1 in the paper. See gnu.gp for the details re: which datafile corresponds to which set of data. - FIG_2: data re: Figure 2 in the paper. See gnu.gp for the details re: which datafile corresponds to which set of data. - FIG_3: data re: Figure 3 in the paper. See gnu.gp for the details re: which datafile corresponds to which set of data. - FIG_4: data re: Figure 4 in the paper. See gnu.gp for the details re: which datafile corresponds to which set of data. - MD_INPUTS: representative input files re: a typical molecular dynamics run, according to the computational setup described in the paper. |
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Date of first compliant deposit: | 12 April 2022 | ||||||||||||
Date of first compliant Open Access: | 13 April 2022 | ||||||||||||
RIOXX Funder/Project Grant: |
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