Teitl: 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"

Dyfyniad
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. http://doi.org/10.17035/d.2020.0111777454


Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2020
Dyddiad dechrau creu'r data: 01.10.2017
Dyddiad gorffen creu'r data: 01.03.2020
Fformat y data: .xlsx
Meddalwedd ofynnol: Excel
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 1
DOI: 10.17035/d.2020.0111777454

Disgrifiad

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



Meysydd Ymchwil

Prosiectau Cysylltiedig
The UK Catalysis Hub (01.06.2013 - 30.11.2018)

Diweddarwyd y tro diwethaf ar 2020-20-07 am 13:51