materialscloud:2019.0011/v1

TuTraST data for methane diffusion in IZA structures

Amber Mace1*, Senja Barthel1*, Berend Smit1*

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

No Explore or Discover sections associated with this archive record.

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.

External references

Software
A. Mace, S. Barthel, B. Smit, TuTraSt (2019) doi:10.5281/zenodo.2586986 doi:10.5281/zenodo.2586986
Journal reference (Paper in which the method is described.)

Keywords

MARVEL TuTraST diffusion methane zeolite transition state theory kinetic monte carlo

Version history:

2019.0011/v1 (version v1) [This version] Mar 11, 2019 DOI10.24435/materialscloud:2019.0011/v1