We investigate the flow structure and the porosity-permeability relationship of porous media that undergo morphology modifications due to evaporation or microbially induced calcite precipitation, as well as wettability modifications of the solid-fluid interface due to fluid pH, composition, or salt con¬centration changes. We develop simulation methods based on coupled multi-phase and multi-component Lattice-Boltzmann and solute molecular dynamics simulations, capable of reproducing these processes in detail on the pore scale, yielding results to be used to improve existing continuum models.
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Unknown - 2.5 KB - MD5: 47bc3512ee7f79f7eeb50778c5d8f27e
GROMACS input file
Markdown Text - 702 B - MD5: 6911101bd9e28fcef1923165b6ffbba7
README file explaining the content of the dataset
Shell Script - 363 B - MD5: 1ce7eb8c5165aa6687338d831b920188
Bash script
Shell Script - 363 B - MD5: 1ce7eb8c5165aa6687338d831b920188
Bash script
application/vnd.shana.informed.formtemplate - 933 B - MD5: 1e996387ad050a7f9b8fbc84ae4abd4e
GROMACS ff file
Unknown - 156 B - MD5: 007f9bfb1df3f3548803f6d568bef34d
GROMACS topology file
Unknown - 159 B - MD5: ac3a08e7abbf739f86f7968a2dddb5f8
GROMACS topology file
Mar 25, 2022 - Thin Film Water on NaCl(100)
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://doi.org/10.1021/acs.jpcb.1c05303). The trajectories have been gener...
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.
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.
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