Thermodynamic modelling of phase equilibria in cement systems

multiple sublattice model for solids in equilibrium with non-ideal aqueous phase

R. H. Davies*, J. A. Gisby, A. Dinsdale, M. Tyrer, C. S. Walker, F. P. Glasser

*Corresponding author for this work

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The thermodynamics of the CaO-SiO2-H2O (C-S-H) gel phase present in cement systems has traditionally been modelled in terms of one or more stoichiometric solid phases. We present a model for the C-S-H gel phase based on non-ideal solution of ions and/or molecular species on a number of sublattices similar to that used extensively in National Physical Laboratory's MTDATA software for modelling oxides and alloy phases. In application to the C-S-H system, aqueous phase compositions are represented within experimental uncertainties, and measured pH values are predicted exceptionally well although not included in the model parameterisation. Extensions to the base C-S-H model to account for the presence of Al2O3, modelling of the analogous M-S-H phase in MgO containing systems and an application to nuclear waste disposal technology where the portioning of uranium between the gel, aqueous and other phases is calculated, are also discussed.

Original languageEnglish
Pages (from-to)509-516
Number of pages8
JournalAdvances in Applied Ceramics
Volume113
Issue number8
DOIs
Publication statusPublished - Nov 2014

Keywords

  • cement
  • thermodynamics
  • modelling
  • CSH

Cite this

Thermodynamic modelling of phase equilibria in cement systems : multiple sublattice model for solids in equilibrium with non-ideal aqueous phase. / Davies, R. H.; Gisby, J. A.; Dinsdale, A.; Tyrer, M.; Walker, C. S.; Glasser, F. P.

In: Advances in Applied Ceramics, Vol. 113, No. 8, 11.2014, p. 509-516.

Research output: Contribution to journalArticle

Davies, R. H. ; Gisby, J. A. ; Dinsdale, A. ; Tyrer, M. ; Walker, C. S. ; Glasser, F. P. / Thermodynamic modelling of phase equilibria in cement systems : multiple sublattice model for solids in equilibrium with non-ideal aqueous phase. In: Advances in Applied Ceramics. 2014 ; Vol. 113, No. 8. pp. 509-516.
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abstract = "The thermodynamics of the CaO-SiO2-H2O (C-S-H) gel phase present in cement systems has traditionally been modelled in terms of one or more stoichiometric solid phases. We present a model for the C-S-H gel phase based on non-ideal solution of ions and/or molecular species on a number of sublattices similar to that used extensively in National Physical Laboratory's MTDATA software for modelling oxides and alloy phases. In application to the C-S-H system, aqueous phase compositions are represented within experimental uncertainties, and measured pH values are predicted exceptionally well although not included in the model parameterisation. Extensions to the base C-S-H model to account for the presence of Al2O3, modelling of the analogous M-S-H phase in MgO containing systems and an application to nuclear waste disposal technology where the portioning of uranium between the gel, aqueous and other phases is calculated, are also discussed.",
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note = "The cements modelling work at the National Physical Laboratory has been supported by the National Measurement Office, Nuclear Decommissioning Authority, Outotec, AWE and Posiva.",
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AB - The thermodynamics of the CaO-SiO2-H2O (C-S-H) gel phase present in cement systems has traditionally been modelled in terms of one or more stoichiometric solid phases. We present a model for the C-S-H gel phase based on non-ideal solution of ions and/or molecular species on a number of sublattices similar to that used extensively in National Physical Laboratory's MTDATA software for modelling oxides and alloy phases. In application to the C-S-H system, aqueous phase compositions are represented within experimental uncertainties, and measured pH values are predicted exceptionally well although not included in the model parameterisation. Extensions to the base C-S-H model to account for the presence of Al2O3, modelling of the analogous M-S-H phase in MgO containing systems and an application to nuclear waste disposal technology where the portioning of uranium between the gel, aqueous and other phases is calculated, are also discussed.

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