materialscloud:2019.0011/v1
Published March 11, 2019 | Version v1
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TuTraST data for methane diffusion in IZA structures

Creators

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

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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.

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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.)
A. Mace, S. Barthel, B. Smit, J. Chem. Theory Comput., Just Accepted Manuscript (2019), doi: 10.1021/acs.jctc.8b01255

Journal reference (Paper in which the method is described.)
A. Mace, S. Barthel, B. Smit, J. Chem. Theory Comput., Just Accepted Manuscript (2019)