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

DOI URL: http://doi.org/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


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