SFB 1313 "Interface-Driven Multi-Field Processes in Porous Media"

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Funding Information Agency: DFG Subject: Chemistry Subject: Computer and Information Science

1 to 10 of 11 Results

Molecular simulation scripts for slit nanopores with tunable hydrophilicity Oct 11, 2023 - NMR insights into nanoconfined water using the surface exchange model Gravelle, Simon, 2023, "Molecular simulation scripts for slit nanopores with tunable hydrophilicity", https://doi.org/10.18419/darus-3732, DaRUS, V1 GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file.
Molecular simulation scripts for bulk solutions 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 s...
Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of low column (sample 10) Jul 12, 2022 - Publication: Enzymatically induced carbonate precipitation Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of low column (sample 10)", https://doi.org/10.18419/darus-2908, DaRUS, V1, UNF:6:lD3UlWjZQRaGPURMuWejpw== [fileUNF] This dataset contains a micro X-ray Computed Tomography (micro-XRCT) data set (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a dia...
Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of high column (sample 4) Jul 12, 2022 - Publication: Enzymatically induced carbonate precipitation Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of high column (sample 4)", https://doi.org/10.18419/darus-2907, DaRUS, V1, UNF:6:ZBzSpg62B7xn5d+OtyUilg== [fileUNF] This dataset contains micro X-ray Computed Tomography (micro-XRCT) data sets (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a diam...
Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of medium column (sample 3) Jul 11, 2022 - Publication: Enzymatically induced carbonate precipitation Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of medium column (sample 3)", https://doi.org/10.18419/darus-2906, DaRUS, V1, UNF:6:jlP3pZtBY1BpGYRex5PnqA== [fileUNF] This dataset contains a micro X-ray Computed Tomography (micro-XRCT) data set (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a dia...
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...
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 molecul...
Movies of thin film water on NaCl(100) surface Mar 25, 2022 - Thin Film Water on NaCl(100) Gravelle, Simon, 2022, "Movies of thin film water on NaCl(100) surface", https://doi.org/10.18419/darus-2697, DaRUS, V1 Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. 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.1c0530...
micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.96 mol/L initial concentration Sep 9, 2021 - Publication: Porosity and Permeability of Subflorescent Salt Crusts Formed by Evaporation From Porous Media Ruf, Matthias; Lee, Dongwon; Piotrowski, Joseph; Huisman, Johan Alexander; Steeb, Holger, 2021, "micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.96 mol/L initial concentration", https://doi.org/10.18419/darus-2003, DaRUS, V1 This data set contains data of scans of three separated dry salt crusts that formed by evaporation of magnesium sulfate solution with 0.96 mol/L initial concentration from F32 quartz sand at 40%, 30%, and 25% saturation inside the sand packing. The cylindrical sample holder from...
micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.32 mol/L initial concentration Sep 9, 2021 - Publication: Porosity and Permeability of Subflorescent Salt Crusts Formed by Evaporation From Porous Media Ruf, Matthias; Lee, Dongwon; Piotrowski, Joseph; Huisman, Johan Alexander; Steeb, Holger, 2021, "micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.32 mol/L initial concentration", https://doi.org/10.18419/darus-2002, DaRUS, V1 This data set contains data of scans of three separated dry salt crusts that formed by evaporation of magnesium sulfate solution with 0.32 mol/L initial concentration from F32 quartz sand at 40%, 30%, and 20% saturation inside the sand packing. The cylindrical sample holder from...

Molecular simulation scripts for slit nanopores with tunable hydrophilicity

Oct 11, 2023 - NMR insights into nanoconfined water using the surface exchange model

Gravelle, Simon, 2023, "Molecular simulation scripts for slit nanopores with tunable hydrophilicity", https://doi.org/10.18419/darus-3732, DaRUS, V1

GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the bash script run_gmx.sh to run GROMACS. See the README.md file.

Molecular simulation scripts for bulk solutions

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 s...

Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of low column (sample 10)

Jul 12, 2022 - Publication: Enzymatically induced carbonate precipitation

Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of low column (sample 10)", https://doi.org/10.18419/darus-2908, DaRUS, V1, UNF:6:lD3UlWjZQRaGPURMuWejpw== [fileUNF]

This dataset contains a micro X-ray Computed Tomography (micro-XRCT) data set (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a dia...

Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of high column (sample 4)

Jul 12, 2022 - Publication: Enzymatically induced carbonate precipitation

Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of high column (sample 4)", https://doi.org/10.18419/darus-2907, DaRUS, V1, UNF:6:ZBzSpg62B7xn5d+OtyUilg== [fileUNF]

This dataset contains micro X-ray Computed Tomography (micro-XRCT) data sets (projection, reconstructed, and segmented images) from a sintered glass beads column packing with enzymatically induced carbonate precipitation. The prepared sintered glass beads column sample has a diam...

Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of medium column (sample 3)

Jul 11, 2022 - Publication: Enzymatically induced carbonate precipitation

Ruf, Matthias; Hommel, Johannes; Steeb, Holger, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - micro-XRCT dataset of medium column (sample 3)", https://doi.org/10.18419/darus-2906, DaRUS, V1, UNF:6:jlP3pZtBY1BpGYRex5PnqA== [fileUNF]

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...

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 molecul...

Movies of thin film water on NaCl(100) surface

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

Gravelle, Simon, 2022, "Movies of thin film water on NaCl(100) surface", https://doi.org/10.18419/darus-2697, DaRUS, V1

Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. 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.1c0530...

micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.96 mol/L initial concentration

Sep 9, 2021 - Publication: Porosity and Permeability of Subflorescent Salt Crusts Formed by Evaporation From Porous Media

Ruf, Matthias; Lee, Dongwon; Piotrowski, Joseph; Huisman, Johan Alexander; Steeb, Holger, 2021, "micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.96 mol/L initial concentration", https://doi.org/10.18419/darus-2003, DaRUS, V1

This data set contains data of scans of three separated dry salt crusts that formed by evaporation of magnesium sulfate solution with 0.96 mol/L initial concentration from F32 quartz sand at 40%, 30%, and 25% saturation inside the sand packing. The cylindrical sample holder from...

micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.32 mol/L initial concentration

Sep 9, 2021 - Publication: Porosity and Permeability of Subflorescent Salt Crusts Formed by Evaporation From Porous Media

Ruf, Matthias; Lee, Dongwon; Piotrowski, Joseph; Huisman, Johan Alexander; Steeb, Holger, 2021, "micro-XRCT data sets of subflorescent salt crusts from evaporation of MgSO4 solution with 0.32 mol/L initial concentration", https://doi.org/10.18419/darus-2002, DaRUS, V1

This data set contains data of scans of three separated dry salt crusts that formed by evaporation of magnesium sulfate solution with 0.32 mol/L initial concentration from F32 quartz sand at 40%, 30%, and 20% saturation inside the sand packing. The cylindrical sample holder from...

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