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

DOI

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.

Identifier
DOI https://doi.org/10.18419/darus-488
Related Identifier IsCitedBy https://doi.org/10.1007/978-3-030-80602-6_7
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-488
Provenance
Creator Kraus, Hamzeh ORCID logo; Rybka, Julia; Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Kraus, Hamzeh; Hansen, Niels
Publication Year 2022
Funding Reference DFG 358283783 - SFB 1333 ; DFG TA 268/11-1 ; Ministry Of Science, Research and the Arts Baden-Württemberg
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Kraus, Hamzeh (Universität Stuttgart); Hansen, Niels (Universität Stuttgart)
Representation
Resource Type Input files for molecular dynamics simulations with GROMACS.; Dataset
Format application/octet-stream; application/vnd.shana.informed.formtemplate; image/png
Size 613; 5220; 5833008; 5855456; 5706030; 10691403; 10677858; 10700268; 3518; 38322; 37641; 329601; 2818; 28689; 8681; 8082; 4033; 4022; 3254480; 3267132; 3254825; 4735383; 4728992; 4739551; 988; 1740; 2548; 27274; 1708; 6570; 6026; 525; 497; 493; 532; 524; 501
Version 1.0
Discipline Chemistry; Natural Sciences