Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication.

Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a mixture of both, each with benzene as solute. Both pore-sizes are functionalized with epoxide groups on the inside and TMS groups on the outside surface. Furthermore each pore has two catalytic centers placed point-symmetrical towards each other.

The simulation is divided in three steps, an energy-minimization, an NVT equilibration and finally the NVT production simulation run.