Teitl: Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study - data

Dyfyniad
Hernandez Tamargo C, O'Malley A, de Leeuw NH (2019). Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study - data. Cardiff University. http://doi.org/10.17035/d.2019.0082440884


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: 2019
Fformat y data: txt, xlsx
Meddalwedd ofynnol: VESTA
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2019.0082440884

Disgrifiad

Density functional theory calculations and classical molecular dynamics simulations to study the mobility of phenol in purely siliceous and acidic zeolite Beta. The data contains:

  • the DFT-optimized coordinates of phenol in acidic zeolite Beta (text files)
  • mean-square displacement averaged over 6 ns of MD simulations at the temperatures 393, 418 and 443 K (text files)
  • diffusion coefficients of translation and rotation at the temperatures 393, 418 and 443 K, and the respective activation energies of translation and rotation (excel files).

Research results based upon these data are published at http://doi.org/10.1039/C9CY01548E



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Diweddarwyd y tro diwethaf ar 2019-19-12 am 11:51

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