Dataset for "Defining the flexibility window in ordered aluminosilicate zeolites"

Dataset for "Defining the flexibility window in ordered aluminosilicate zeolites"

This is a dataset for manuscript "Defining the flexibility window in ordered aluminosilicate zeolites". In this dataset there are three folders: PEARL_High-PressureDataOctober2012; PEARLDecember2011 and SimulationsFilesForAlBarPaper 1) PEARL_High-PressureDataOctober2012 contains: PEARL instrument raw data for BrSOD in ethanol-methanol-water solvent, NaOH-SOD in fluorinate, NaOH-SOD in ethanol-methanol-water and plain NaOH in vanadium can. GSAS data for for BrSOD in ethanol-methanol-water solvent, NaOH-SOD in fluorinate, NaOH-SOD in ethanol-methanol-water and plain NaOH in vanadium can. Cell parameters were analysed in EXCEL and are in files labeled alldata. Calibration files include: Lead.xls, PEARL_123.ipf. 2) PEARLDecember2011 contains: All refinements done for the data in GSAS 3)SimulationsFilesForAlBarPaper contains: files for running GASP program; result files for the simulations and analysis; high-pressure data files; analysis of high-pressure files.

Keywords:
zeolite, geometric simulation, GASP, flexibility window
Subjects:

Cite this dataset as:
Sartbaeva, A., Wells, S., 2017. Dataset for "Defining the flexibility window in ordered aluminosilicate zeolites". University of Bath. https://doi.org/10.15125/BATH-00399.

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Data

PEARL_High-Pres ... _October2012.7z
application/x-7z-compressed (66MB)
Creative Commons: Attribution 4.0

High-pressure data, refinements, data analysis

SimulationFiles ... orAlBarPaper.7z
application/x-7z-compressed (399kB)
Creative Commons: Attribution 4.0

PEARLDecember2011.7z
application/x-7z-compressed (112MB)
Creative Commons: Attribution 4.0

Creators

Asel Sartbaeva
University of Bath

Stephen Wells
University of Bath

Documentation

Data collection method:

High-pressure data, refinements, analysis Geometric simulation

Data processing and preparation activities:

Data were collected as .raw files. Data were refined using GSAS free software. Refined data were analysed using Excel.

Technical details and requirements:

GSAS, Excel

Documentation Files

Funders

University Research Fellowship
UFO90287

Horizon 2020 (European Union Framework Programme for Research and Innovation)
https://doi.org/10.13039/501100007601

Modelling of MOF self-assembly, crystal growth and thin film formation
648283

Publication details

Publication date: 2017
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00399

URL for this record: https://researchdata.bath.ac.uk/id/eprint/399

Related articles

Wells, S. A., Leung, K. M., Edwards, P. P., Tucker, M. G. and Sartbaeva, A., 2017. Defining the flexibility window in ordered aluminosilicate zeolites. Royal Society Open Science, 4(9), p.170757. Available from: https://doi.org/10.1098/rsos.170757.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Asel Sartbaeva

Departments:

Faculty of Engineering & Design
Chemical Engineering

Faculty of Science
Chemistry