Supplementary material for "The Effects of Surfaces and Confinement on Formic Acid Dehydrogenation Catalyzed by an Immobilized Ru-H Complex: Insights from Molecular Simulation and Neutron Scattering"

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory mdp) are provided for bulk simulations of pure dioxane and formic acid as well as mixture of both in pore and bulk simulation. The pore simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. While the bulk simulations introduce an NpT step after the first equilibration step and an NpT production run instead of a NVT production. Provided structure files are of an already equilibrated system. Object files are supplied which can be used to load the generated pores into PoreMS for later alteration and analysis. Results of density of pore systems are provided in hdf5 format to be processed with the PoreAna python package. Jupyter notebooks to load and display with PoreAna the data are provided. Also yaml files which contain the density of the pure and mixture bulk simulations are added to the data set. Here an accompanying jupyter notebook to read the yaml files is supplied with.