C01: A Lattice-Boltzmann investigation of two-phase electrolyte flow in porous structures with morphology alterations and tunable interfacial wetting behaviour

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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281 to 290 of 323 Results

Movies of thin film water on rough NaCl surface 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...
mu-123_r-10.mp4 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.
mu-123_r-50.mp4 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.
mu-123_r-90.mp4 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.
mu-127_r-10.mp4 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.
mu-127_r-50.mp4 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.
mu-127_r-90.mp4 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.
Molecular simulation scripts for thin film water on NaCl surface Mar 25, 2022 - Thin Film Water on NaCl(100) 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 molecular dynamics (NEMD), or hybrid grand canonical Monte Carlo - equilibriu...
angle.dat Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Fixed Field Text Data - 10 B - MD5: 61052a1b1a3d5657e764bd77645f7fd9 Angle parameter water molecule
bond.dat Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface Fixed Field Text Data - 16 B - MD5: b6c47007e182c110962fcecc97b2ee89 Bond parameter water molecule

Movies of thin film water on rough NaCl surface

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...

mu-123_r-10.mp4

Mar 25, 2022 - Movies of thin film water on rough NaCl surface

MPEG-4 Video - 156.2 MB -

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.

mu-123_r-50.mp4

Mar 25, 2022 - Movies of thin film water on rough NaCl surface

MPEG-4 Video - 156.8 MB -

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.

mu-123_r-90.mp4

Mar 25, 2022 - Movies of thin film water on rough NaCl surface

MPEG-4 Video - 150.0 MB -

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.

mu-127_r-10.mp4

Mar 25, 2022 - Movies of thin film water on rough NaCl surface

MPEG-4 Video - 123.3 MB -

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.

mu-127_r-50.mp4

Mar 25, 2022 - Movies of thin film water on rough NaCl surface

MPEG-4 Video - 135.7 MB -

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.

mu-127_r-90.mp4

Mar 25, 2022 - Movies of thin film water on rough NaCl surface

MPEG-4 Video - 123.5 MB -

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.

Molecular simulation scripts for thin film water on NaCl surface

Mar 25, 2022 - Thin Film Water on NaCl(100)

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 molecular dynamics (NEMD), or hybrid grand canonical Monte Carlo - equilibriu...

angle.dat

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Fixed Field Text Data - 10 B -

Angle parameter water molecule

bond.dat

Mar 25, 2022 - Molecular simulation scripts for thin film water on NaCl surface

Fixed Field Text Data - 16 B -

Bond parameter water molecule

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