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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Fixed Field Text Data - 171 B - MD5: 41b7ea675ed69212ed7ce21e3c23a2fe
NaCl wall positions
Unknown - 2.2 KB - MD5: 1f6edd60d559b2df71b6e33af75f7c2f
GROMACS input file
Unknown - 2.2 KB - MD5: e58de02f3fb7306b2087c469605b4795
GROMACS input file
Markdown Text - 702 B - MD5: 6911101bd9e28fcef1923165b6ffbba7
Shell Script - 548 B - MD5: 1361742c3203faab21d182abc9ad8d5e
Bash script
Shell Script - 548 B - MD5: 1361742c3203faab21d182abc9ad8d5e
Bash script
application/vnd.shana.informed.formtemplate - 933 B - MD5: 1e996387ad050a7f9b8fbc84ae4abd4e
GROMACS ff file
Unknown - 164 B - MD5: f630cf5c817b9271fa4fef71eb6831b1
GROMACS topology file
Unknown - 182 B - MD5: 372fdaff8d2edd874dce4f169a8f18bd
GROMACS topology file
Mar 8, 2023 - NMR investigation of water confined by salt interface
Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2023, "Molecular simulation scripts for bulk solutions", https://doi.org/10.18419/DARUS-3179, DaRUS, V1
GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script ConfigurationGenerator.py, and successive GROMACS runs can be performed by running the runall.sh Bash script.
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