Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'https://doi.org/10.18419/darus-1138Kobayashi, TakeshiKraus, HamzehHansen, NielsFyta, MariaDaRUS2021-04-292021-04-29T15:29:45ZThis dataset contains simulation input files in GROMACS format accompanying the mentioned publication.
Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper.
The data of the final NVT production simulation run are stored for the two phase, bulk and pore systems.ChemistryPhysicsmolecular dynamics simulationionic liquidsporous mediasupported ionic liquid phaseTakeshi Kobayashi, Hamzeh Kraus, Niels Hansen and Maria Fyta, Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects, ChemCatChem 2021, 13, 739-746, doi, 10.1002/cctc.202001596, https://doi.org/10.1002/cctc.2020015962021-04-29Kobayashi, Takeshi2020-10-21Input files for molecular dynamics simulations with GROMACS and input and output files with ORCA.CC BY 4.0