Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

DOI

The simulation scripts and the simulation data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: compressed (tar) text data files and python scripts. The structure within the tar file is according to the different simulations, where we looked at different systems (bulk, flat, slit, pore), the different system diameters (width_x.x) and the different lengths of the polymers (l_22, l_29). The analysis scripts calculate all the necessary data from these systems.

Identifier
DOI https://doi.org/10.18419/darus-3642
Related Identifier IsCitedBy https://doi.org/10.1021/acsomega.3c06195
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-3642
Provenance
Creator Tischler, Ingo ORCID logo; Schlaich, Alexander (ORCID: 0000-0002-4250-363X); Holm, Christian (ORCID: 0000-0003-2739-310X)
Publisher DaRUS
Contributor Holm, Christian
Publication Year 2023
Funding Reference DFG 358283783 - SFB 1333
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Holm, Christian (Institute for Computational Physics, University of Stuttgart)
Representation
Resource Type coarse grained MD simulation data and scripts; Dataset
Format text/x-python; text/x-patch; application/octet-stream; application/gzip; text/plain
Size 16807; 1291; 147104; 13781; 64705; 1703514226; 1341
Version 1.0
Discipline Chemistry; Natural Sciences; Physics