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Data for Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method
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Ambler, Michael, Vorselaars, Bart, Allen, M. P. and Quigley, David (2017) Data for Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method. [Dataset]
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Official URL: http://wrap.warwick.ac.uk/85836
Abstract
We apply the capillary wave method, based on measurements of fluctuations in a ribbon-like interfacial geometry, to determine the solid–liquid interfacial free energy for both polytypes of ice I and the recently proposed ice 0 within a mono-atomic model of water. We discuss various choices for the molecular order parameter, which distinguishes solid from liquid, and demonstrate the influence of this choice on the interfacial stiffness. We quantify the influence of discretisation error when sampling the interfacial profile and the limits on accuracy imposed by the assumption of quasi one-dimensional geometry. The interfacial free energies of the two ice I polytypes are indistinguishable to within achievable statistical error and the small ambiguity which arises from the choice of order parameter. In the case of ice 0, we find that the large surface unit cell for low index interfaces constrains the width of the interfacial ribbon such that the accuracy of results is reduced. Nevertheless, we establish that the interfacial free energy of ice 0 at its melting temperature is similar to that of ice I under the same conditions. The rationality of a core–shell model for the nucleation of ice I within ice 0 is questioned within the context of our results.
| Item Type: | Dataset | |||||||||
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| Subjects: | Q Science > QC Physics | |||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
| Type of Data: | Processed simulation output | |||||||||
| Library of Congress Subject Headings (LCSH): | Ice nuclei, Ice crystals | |||||||||
| Publisher: | University of Warwick, Department of Physics | |||||||||
| Official Date: | 16 February 2017 | |||||||||
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| Status: | Not Peer Reviewed | |||||||||
| Media of Output (format): | .txt | |||||||||
| Description: | (1) - "positions" In the "positions" directory, ASCII files exist for the real-space interface positions over the duration of the production runs for the simulations provided in Table I. This results in 3001 profiles for the 30ns ice 0 production runs, and 10001 profiles for the 100ns ice I production runs; both sampling every 10ps. For ice I, these positions are given for analysis of the interface using both the q3 and q12 order parameters. Such positions can be found in subdirectories labelled: ice_0, ice_Ih_q3, ice_Ih_q12, ice_Ic_q3 and ice_Ic_q12. File naming convention follows: "ABC_XYZ.dat", where "ABC" is the interface plane and "XYZ" is the short direction. File structure consists as follows. Profiles are ordered chronologically, separated by a single header line "T = X", where "X" is the timestep of the profile. "X" begins at 0 for the start of the production run, and increments by 1 for every subsequent passage of 10ps. For a given timestep, "N" number of lines follow the header line, one for each of the bins along the z direction of the simulations, giving the local position of the interface in a region Dz. The number of bins along z is constant throughout the entire production run. (Bin sizes can be determined from the respective simulation geometries given in Table I.) (2) - "stiffness_plots" In the "stiffness_plots" directory, ASCII files exist for the log-log plots of the interfacial stiffness using q12, as reported in figures 8, 9 and 10 in the paper, as well as using when q3 for ice I. These can be found in subdirectories: ice_0, ice_Ic_q3, ice_Ic_q12, ice_Ih_q3 and ice_Ih_q12. File naming convention follows: "ABC_XYZ.dat", where "ABC" is the interface plane and "XYZ" is the short direction. The file structure consists of three space separated columns. The first column is the x axis (the wavevector), the second column is the y axis (the height-height correlation function), while the third column is the error on y. (3) - "Turnbull_Data.ods" "Turnbull_Data.ods" consists of a single spreadsheet with values for fitted densities and enthalpies for ice I and ice 0 for 0 < Delta_T < 60 K using data from our simulations. Herein also lies the calculation of the Turnbull coefficient for both ice I and ice 0. |
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