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Part 1: Document Description
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Citation |
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Title: |
Movies of thin film water on rough NaCl surface |
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Identification Number: |
doi:10.18419/darus-2770 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2022-03-25 |
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Version: |
1 |
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Bibliographic Citation: |
Gravelle, Simon, 2022, "Movies of thin film water on rough NaCl surface", https://doi.org/10.18419/darus-2770, DaRUS, V1 |
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Citation |
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Title: |
Movies of thin film water on rough NaCl surface |
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Identification Number: |
doi:10.18419/darus-2770 |
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Authoring Entity: |
Gravelle, Simon (Universität Stuttgart) |
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Grant Number: |
327154368 |
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Distributor: |
DaRUS |
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Access Authority: |
Gravelle, Simon |
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Access Authority: |
Huber, Frank |
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Depositor: |
Gravelle, Simon |
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Date of Deposit: |
2022-03-21 |
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Holdings Information: |
https://doi.org/10.18419/darus-2770 |
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Study Scope |
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Keywords: |
Chemistry, Computer and Information Science, Physics, Molecular Dynamics Simulation, VMD: Visual Molecular Dynamics, GROMACS, Adsorption, Water, Sodium Chloride |
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Abstract: |
Videos showing water molecules at a rough sodium chloride solid surface for different roughness and different water chemical potential. The force field for the water is TIP4P/epsilon (<a href="https://doi.org/10.1021/jp410865y">https://doi.org/10.1021/jp410865y</a>), and the force field for the ions is from Loche et al. (<a href="https://doi.org/10.1021/acs.jpcb.1c05303">https://doi.org/10.1021/acs.jpcb.1c05303</a>). The trajectories have been generated using the GROMACS simulation package, and the videos have been created using VMD. (2022-03-16) |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Studies |
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Gravelle, Simon, 2022, "Movies of thin film water on NaCl(100) surface", <a href="https://doi.org/10.18419/darus-2697">https://doi.org/10.18419/darus-2697</a>, DaRUS. |
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<br/>Gravelle, Simon, 2022, "Molecular simulation scripts for thin film water on NaCl surface", <a href="https://doi.org/10.18419/darus-2726">https://doi.org/10.18419/darus-2726</a>, DaRUS. |
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Label: |
mu-123_r-10.mp4 |
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Text: |
The chemical potential mu of water is equal to -12.3 Kcal/mol, and a fraction 1 - r = 0.9 of the topmost NaCl atoms have been removed. The time interval between two frames is 20 fs, and the total duration of the movie is 80 ps. |
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Notes: |
video/mp4 |
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Label: |
mu-123_r-50.mp4 |
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Text: |
The chemical potential mu of water is equal to -12.3 Kcal/mol, and a fraction 1 - r = 0.5 of the topmost NaCl atoms have been removed. The time interval between two frames is 20 fs, and the total duration of the movie is 80 ps. |
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Notes: |
video/mp4 |
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Label: |
mu-123_r-90.mp4 |
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Text: |
The chemical potential mu of water is equal to -12.3 Kcal/mol, and a fraction 1 - r = 0.1 of the topmost NaCl atoms have been removed. The time interval between two frames is 20 fs, and the total duration of the movie is 80 ps. |
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Notes: |
video/mp4 |
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Label: |
mu-127_r-10.mp4 |
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Text: |
The chemical potential mu of water is equal to -12.7 Kcal/mol, and a fraction 1 - r = 0.9 of the topmost NaCl atoms have been removed. The time interval between two frames is 20 fs, and the total duration of the movie is 80 ps. |
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Notes: |
video/mp4 |
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Label: |
mu-127_r-50.mp4 |
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Text: |
The chemical potential mu of water is equal to -12.7 Kcal/mol, and a fraction 1 - r = 0.5 of the topmost NaCl atoms have been removed. The time interval between two frames is 20 fs, and the total duration of the movie is 80 ps. |
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Notes: |
video/mp4 |
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Label: |
mu-127_r-90.mp4 |
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Text: |
The chemical potential mu of water is equal to -12.7 Kcal/mol, and a fraction 1 - r = 0.1 of the topmost NaCl atoms have been removed. The time interval between two frames is 20 fs, and the total duration of the movie is 80 ps. |
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Notes: |
video/mp4 |