5 datasets found

GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration...

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...

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...

Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. The force field for the water is TIP4P/epsilon...

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...