1 to 10 of 32 Results
Mar 25, 2022
Gravelle, Simon, 2022, "Movies of thin film water on rough NaCl surface", https://doi.org/10.18419/darus-2770, DaRUS, V1
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 (https://doi.org/10.1021/jp410865y), and the force field for the ions is from Loche et al. (https... |
Mar 25, 2022 -
Movies of thin film water on rough NaCl surface
MPEG-4 Video - 156.2 MB -
MD5: b4f481865ee5f822e2512785c798358b
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. |
Mar 25, 2022 -
Movies of thin film water on rough NaCl surface
MPEG-4 Video - 156.8 MB -
MD5: 5c85845f89c49e099414e8905e1d079e
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. |
Mar 25, 2022 -
Movies of thin film water on rough NaCl surface
MPEG-4 Video - 150.0 MB -
MD5: b78d5a94950d541de37961332079ffb0
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. |
Mar 25, 2022 -
Movies of thin film water on rough NaCl surface
MPEG-4 Video - 123.3 MB -
MD5: 8d1d1d5ddd240357daea109c473874aa
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. |
Mar 25, 2022 -
Movies of thin film water on rough NaCl surface
MPEG-4 Video - 135.7 MB -
MD5: e381e502c2e77d52e66667958b7951d1
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. |
Mar 25, 2022 -
Movies of thin film water on rough NaCl surface
MPEG-4 Video - 123.5 MB -
MD5: 645a0559aa19bbeae981e2c75ff14a04
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. |
Mar 25, 2022
Gravelle, Simon, 2022, "Molecular simulation scripts for thin film water on NaCl surface", https://doi.org/10.18419/darus-2726, DaRUS, V1
LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in SystemGeneration. The simulation is either equilibrium molecular dynamics (EMD), non equilibrium molecul... |
Fixed Field Text Data - 10 B -
MD5: 61052a1b1a3d5657e764bd77645f7fd9
Angle parameter water molecule |
Fixed Field Text Data - 16 B -
MD5: b6c47007e182c110962fcecc97b2ee89
Bond parameter water molecule |