10.18419/darus-1138Kobayashi, TakeshiTakeshiKobayashi0000-0002-4823-1567University of StuttgartKraus, HamzehHamzehKraus0000-0001-9643-4839University of StuttgartHansen, NielsNielsHansen0000-0003-4366-6120University of StuttgartFyta, MariaMariaFyta0000-0002-5425-7907University of StuttgartSupplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'DaRUS2021ChemistryPhysicsmolecular dynamics simulationionic liquidsporous mediasupported ionic liquid phaseKobayashi, TakeshiTakeshiKobayashiUniversity of Stuttgart2020-10-212021-04-29Input files for molecular dynamics simulations with GROMACS and input and output files with ORCA.10.1002/cctc.2020015963869735193388787912388299025797429556445416885936763942509771607662722050735810311881240671688568746233307820342360568102541225135695623645563344328256380432860218192522188508012601982641416application/octet-streamapplication/vnd.shana.informed.formtemplateapplication/octet-streamtext/plainapplication/octet-streamapplication/octet-streamchemical/x-gamess-inputapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/x-aportisdocapplication/octet-streamtext/plainapplication/octet-streamapplication/octet-streamchemical/x-xyztext/x-fixed-fieldapplication/vnd.shana.informed.formtemplateapplication/vnd.shana.informed.formtemplateapplication/vnd.shana.informed.formtemplateapplication/vnd.shana.informed.formtemplateapplication/vnd.shana.informed.formtemplateapplication/vnd.shana.informed.formtemplateapplication/vnd.shana.informed.formtemplateapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/vnd.shana.informed.formtemplateapplication/octet-streamapplication/octet-streamapplication/vnd.shana.informed.formtemplate1.0CC BY 4.0This 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.Deutsche Forschungsgemeinschaft358283783 - SFB 1333