Thin Film Water on NaCl(100)

Molecular dynamics input script, raw data, and video of thin water film at the NaCl surface.

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Movies of thin film water on rough NaCl surface Mar 25, 2022 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...
Molecular simulation scripts for thin film water on NaCl surface Mar 25, 2022 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...
Movies of thin film water on NaCl(100) surface Mar 25, 2022 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.1c05303). The trajectories have been generated using the GROMACS simulation...

Movies of thin film water on rough NaCl surface

Mar 25, 2022

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...

Molecular simulation scripts for thin film water on NaCl surface

Mar 25, 2022

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...

Movies of thin film water on NaCl(100) surface

Mar 25, 2022

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.1c05303). The trajectories have been generated using the GROMACS simulation...

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