Title:    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

Citation
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. https://doi.org/10.17035/d.2019.0082440884

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2019

Data format: txt, xlsx

Software Required: VESTA

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2019.0082440884

DOI URL: http://doi.org/10.17035/d.2019.0082440884

Description

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