Data set for Carbonation of Hydrous Materials at the Molecular Level: a ToF-SIMS, Raman and DFT Study
Experimental and computational data to support article: 'Carbonation of Hydrous Materials at the Molecular Level: a ToF-SIMS, Raman and DFT Study'. Includes ToFSims Data, Raman Data from the study of hydration of portlandite containing O18 and computational DFT data using VASP to support the analysis.
Cite this dataset as:
Grant, J.,
Pesce, G.,
Parker, S.,
Molinari, M.,
Ball, R.,
2017.
Data set for Carbonation of Hydrous Materials at the Molecular Level: a ToF-SIMS, Raman and DFT Study.
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00240.
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Data
Experimental Data.zip
application/zip (1MB)
Creative Commons: Attribution 4.0
portlandite.tar.gz
application/x-gzip (19MB)
Creative Commons: Attribution 4.0
calcite.tar.gz
application/x-gzip (418MB)
Creative Commons: Attribution 4.0
readme_calcite.txt
text/plain (703B)
Creative Commons: Attribution 4.0
readme_portlandite.txt
text/plain (536B)
Creative Commons: Attribution 4.0
Licenced under Creative Commons Atribution 4.0 International
Creators
James Grant
University of Bath
Gianluca Pesce
University of Bath
Steve Parker
University of Bath
Marco Molinari
University of Bath
Richard Ball
University of Bath
Contributors
University of Bath
Rights Holder
Coverage
Collection date(s):
From 1 January 2016 to 25 August 2016
Documentation
Data collection method:
The data was collected, generated or analysed as described in the associated paper.
Methodology link:
Pesce, G. L., Fletcher, I. W., Grant, J., Molinari, M., Parker, S. C., and Ball, R. J., 2017. Carbonation of Hydrous Materials at the Molecular Level: A Time of Flight-Secondary Ion Mass Spectrometry, Raman and Density Functional Theory Study. Crystal Growth & Design, 17(3), 1036-1044. Available from: https://doi.org/10.1021/acs.cgd.6b01303.
Documentation Files
readme.txt
text/plain (351B)
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Experimentally Verified Atomistic Modelling of Lime in Construction Materials
EP/K025597/1
Publication details
Publication date: 2 February 2017
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-00240
URL for this record: https://researchdata.bath.ac.uk/id/eprint/240
Related papers and books
Grant, J., Pesce, G. L., Ball, R. J., Molinari, M., and Parker, S. C., 2016. An experimental and computational study to resolve the composition of dolomitic lime. RSC Advances, 6(19), 16066-16072. Available from: https://doi.org/10.1039/c5ra25451e.
Pesce, G. L., Fletcher, I. W., Grant, J., Molinari, M., Parker, S. C., and Ball, R. J., 2017. Carbonation of Hydrous Materials at the Molecular Level: A Time of Flight-Secondary Ion Mass Spectrometry, Raman and Density Functional Theory Study. Crystal Growth & Design, 17(3), 1036-1044. Available from: https://doi.org/10.1021/acs.cgd.6b01303.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: James Grant
Faculty of Engineering & Design
Architecture & Civil Engineering
Faculty of Science
Chemistry
