Data set for Carbonation of Hydrous Materials at the Molecular Level: a ToF-SIMS, Raman and DFT Study

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. University of Bath. https://doi.org/10.15125/BATH-00240.

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Data

Experimental%20Data.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

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

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 2017 paper the data support, see link below.

Data processing and preparation activities:

These are described in the 2017 paper, see link below.

Technical details and requirements:

These are described in the 2017 paper, see link below.

Documentation Files

readme.txt
text/plain (351B)

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Experimentally Verfied 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 articles

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), pp.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), pp.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

Departments:

Faculty of Engineering & Design
Architecture & Civil Engineering

Faculty of Science
Chemistry