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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Apr 11, 2024
Dataverse collecting the simulation input scripts around the theoretical studies of the ANR funded project "Transport of Water In Soft confinemenT (TWIST)"
Oct 1, 2023
Molecular dynamics input scripts for GROMACS, and data analysis scripts in Python.
Mar 3, 2023
Molecular dynamics input scripts.
Thin Film Water on NaCl(100)(Universität Stuttgart)
Mar 17, 2022
Molecular dynamics input script, raw data, and video of thin water film at the NaCl surface.
lee18b_supplement(Universität Stuttgart)
Jan 12, 2021
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