Amber Mace^1*, Senja Barthel^1*, Berend Smit^1*

1 Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland

* Corresponding authors emails: amber.mace@epfl.ch, senja.barthel@epfl.ch, berend.smit@epfl.ch

DOI10.24435/materialscloud:2019.0011/v1 [version v1]

Publication date: Mar 11, 2019

How to cite this record

Amber Mace, Senja Barthel, Berend Smit, TuTraST data for methane diffusion in IZA structures, Materials Cloud Archive 2019.0011/v1 (2019), doi: 10.24435/materialscloud:2019.0011/v1.

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
TuTraST_zeolite_methane.zip MD5md5:d63ad75faf11376781bcdc3468b924b9	287.8 MiB	Data underlying figure 7 in journal reference.
README.txt MD5md5:8e29acf176d83f6f4b9690e705e4abeb	1.8 KiB	README

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

MARVEL TuTraST diffusion methane zeolite transition state theory kinetic monte carlo