TuTraST data for methane diffusion in IZA structures

DOI

Data for the case study of TuTraSt on methane diffusion in zeolites, using a standard kinetic Monte Carlo simulation based on the output of our grid analysis. We find that it is accurate, fast, and rigorous without limitations to the geometries of the diffusion tunnels or transition states.

Identifier
DOI https://doi.org/10.24435/materialscloud:2019.0011/v1
Related Identifier https://doi.org/10.5281/zenodo.2586986
Related Identifier https://doi.org/10.1021/acs.jctc.8b01255
Related Identifier https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01255
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:45-h1
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:109
Provenance
Creator Mace, Amber; Barthel, Senja; Smit, Berend
Publisher Materials Cloud
Contributor Mace, Amber; Barthel, Senja; Smit, Berend
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/plain; text/markdown
Discipline Materials Science and Engineering