Title: Data for "Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations"

Citation
Logsdail A, Nastase SA, Catlow CRA (2020). Data for "Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations". Cardiff University. https://doi.org/10.17035/d.2020.0111777454

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2020

Coverage start date: 01/10/2017

Coverage end date: 01/03/2020

Data format: .xlsx

Software Required: Excel

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2020.0111777454

DOI URL: http://doi.org/10.17035/d.2020.0111777454

Description

Data is presented for:

a) The interaction distances between specific atoms of interest (defined in the manuscript) as a function of time during the molecular dynamics simulations

b) The free energy profile as a function of a collective variable (defined in the manuscript) both at convergence of the metadynamics simulations, and after an additional 500 gaussian hills have been added to the free energy landscape (as defined in the manuscript) in order calculate error bars.

The data is for simulations consisting of 1, 3 and 5 methanol molecules in the presence of 1 or 2 Al sites in the H-ZSM-5 structure (defined in the manuscript).

Research results based upon these data are published at https://doi.org/10.1021/acscatal.0c01454