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CemGEMS user guide

Template recipes for main types of cements

The collection of 20 template cement recipes for 10 main types of cement is provided in CemGEMS in order to save user's time by making the initial work fast and simple, requiring almost no data collection and evaluation.

The cement types with their relevant composition and degree of reaction data were chosen, collected and recommended by Prof. Barbara Lothenbach and Dr. Frank Winnefeld (Empa, Switzerland) - world-renowned experts in cement chemistry and hydration, as well as in thermodynamic modelling of cementitious systems using the GEMS codes.

With recipe templates for CemGEMS calculations, students, engineers and experts can benefit from cutting-edge know-how and relevance. The selected data sources are mainly peer-reviewed papers from the open literature, listed in the "References" section, which allows a pedantic user to scrutinize the original data.

Cement recipe templates

The data on composition of cement clinkers exist in two forms or data types:

  • As quantities (usually %mass) of detectable mineral phases (clinker constituents) obtained from mineralogical studies including XRD refinement; alternatively, known modal or real chemical composition of constituents are provided.

  • As bulk chemical composition of cement (in %mass of oxides CaO, SiO2, Al2O3,...) derived from XRF analysis of clinker powder.

Accordingly, two variants of recipe data templates are provided in CemGEMS database for each main type of cement:

  • "min", given in quantities of materials and constituents such as clinker phases or SCM constituents (with underlying real or normative chemical compositions);

  • "xrf", where "Cement" material is given as a formula list in %mass of oxides from bulk XRF analyses, instead of clinker constituents.

Recipes of the "min" type allow for more detailed account of the kinetics of cement hydration (e.g. by applying the modified Parrot & Killoh model or 4PL/5PL model) by setting the ReactExtent parameter (degree of reaction) individually for each Constituent in "Cement" and "SCM" Materials. Since v.0.6.1, the number, names and order of such constituents have been unified for consistency between hydration process and recipe templates and to make sure that the same process template can be used with all or most recipe templates. Details about this can be found in the materials-constituents-lists page.

By default, in "min"-type recipe templates, the non-trivial ReactExtent values are given only for Constituents in "Cement" Material (sometimes also in "SCMs") for 28 days reaction time. In the "xrf"-type template recipes, the bulk (average) ReactExtent values for 28 days are given for "Cement" and "SCMs" materials. Clearly, the results of partial equilibration will not be the same for these two data types even for the same cement type. Also, one should not expect that the weighted total elemental composition of Cement Material will be exactly the same (for a given cement type) in "min"-type as in "xrf"-type recipe.

Regarding the selection of cement types, four groups of template recipes are provided in CemGEMS:

  • Portland cements as such: ordinary (CEM-I-PC), white (CEM-I-WPC), and sulfate-resistant (CEM-I-SR). Usually, such cements can be blended with limestone and/or pozzolanic SCM such as silica fume SF or natural pozzolan, also provided in templates as Constituents of the "SCMs" Material. To invoke these additions, the user needs to enter their Quantity in %mass or in mass units.

  • Blended Portland cements: with limestone and fly ash (CEM-II-BV), with limestone and slag (CEM-III-B), with limestone and metakaoline (CEM-IV-A). By changing the additions of SCMs Constituents, a large variety of blends can be obtained, and their hydration can be modelled in some cases.

  • Advanced cements with low CO2 footprint: limestone-calcined clay cement (LC3), calcium sulfoaluminate (CSA) cement, belite ye'elimite ferrite (BYF) cement, and calcium aluminate cements (CAC). These formulations are currently under research, and the use of CemGEMS may help on-going studies in this area at least from the educational side.

  • Minimal and Primitive formulations: added since v.0.5.2 mainly for didactic purposes, using examples of simplified WPC (white Portland cement). These templates make it easy to work with extremely simple recipes, for instance those composed only from CaO, SiO2 and H2O. Minimal recipes are composed of materials without constituents, with compositions defined via material-level formula lists. Primitive recipes define bulk hydrated cement compositions defined via a recipe-level formula list only, without any materials and constituents.

Below we provide comments on all 10 cement types and respective template recipes, as well as on "Minimal" and "Primitive" templates.

CEM-I-OPC: ordinary Portland cement

  • "CEM-I-OPC::min": the main template for recipes and processes to model OPC hydration (using Parrot and Killoh hydration kinetics), blending, and degradation processes such as leaching; sulfate, chloride, seawater attacks; carbonation, and so on. Chemical compositions of clinker minerals are taken from [Taylor, 1989] Table 1; their ReactExtent values (degrees of reaction) come from the modified Parrot-Killoh model [Lothenbach et al., 2008] for 28 days reaction time.

  • "CEM-I-OPC::xrf": all Constituents in Cement material were replaced with a list of chemical formulae containing the bulk composition of OPC clinker, obtained by combining XRF analyses from [Lothenbach et al., 2008] and [Olsson et al., 2018], with corrections for redox at w/b=0.4 after trial GEMS calculations. The ReactExtent value 0.83 of the Cement material is a weighted average of values for clinker minerals at 28 days of hydration time. This template is not suitable for detailed modeling of hydration kinetics, but nevertheless may be good for simulations of cement degradation processes after long curing times (28 days and more).

CEM-I-WPC: white Portland cement

  • "CEM-I-WPC::min": the template for modeling white Portland cements (WPC) including detailed hydration, blending or degradation. For composition of aluminate constituent of Cement, we use the data for "aluminate low-Fe" from [Taylor, 1989]. ReactExtent values of Cement (clinker) constituents were obtained from the modified Parrot-Killoh model [Lothenbach et al., 2008] at 28 days hydration time.

  • "CEM-I-WPC::xrf": all Constituents in Cement material were replaced with a shortcut list of chemical formula containing the bulk composition of WPC clinker, using the XRF data from [Le Saout et al., 2011], with Mn content represented as MnO2. The ReactExtent value 0.812 of the Cement material is a weighted average of values for clinker minerals for 28 days of hydration time.

CEM-I-SR: sulfate-resistant Portland cement

  • "CEM-I-SR::min": the template for modeling sulfate-resistant Portland cements (PCHS) including detailed hydration, blending or degradation. For composition of aluminate constituent of Cement, uses the data for "aluminate low-Fe" from [Taylor, 1989]. ReactExtent values of Cement (clinker) constituents were obtained from the modified Parrot-Killoh model [Lothenbach et al., 2008] at 28 days hydration time.

  • "CEM-I-SR::xrf": all Constituents in Cement material were replaced with a shortcut list of chemical formula containing bulk composition of WPC clinker, using the XRF data from [Schmidt et al., 2008], with gaps filled out with the analogous data for OPC. The ReactExt value 0.835 of the Cement material is a weighted average of values for clinker minerals for 28 days hydration time.

CEM-II-BV: Portland cement blended with limestone and coal fly ash

This blended cement contains 65 %mass OPC, 30% FA (fly ash) and 5% limestone (powder). Chemical compositions of FA and limestone are given as constituents in the SCM Material. Coal fly ash FA is assumed to contain 68 %mass amorphous (reactive) part with ReactExt value 0.2 at 28 days, and 32% of crystalline (inert) part. All data were taken from [De Weerdt et al., 2011].

  • "CEM-II-BV::min": Chemical compositions of clinker minerals taken from [Taylor, 1989] Table 1; their ReactExt values (degrees of reaction) come from the modified Parrot-Killoh model [Lothenbach et al., 2008] at 28 days reaction time.

  • "CEM-II-BV::xrf": All Constituents in Cement material were replaced with the shortcut list of chemical formula containing bulk chemical composition of WPC clinker, using XRF data from [De Weerdt et al., 2011]. The ReactExt value 0.893 of the Cement material is a weighted average of values for PC clinker minerals for 28 days hydration time.

CEM-III-B: Portland cement blended with GGBFS (ground granulated blast furnace slag)

This blended cement contains 53 %mass Cement (98% OPC, 2% CaSO4) and 47% slag (97.5% GGBFS-amorphous and 2.5% GGBFS-inert). Chemical compositions of GGBFS-inert and GGBFS-amorphous are given as constituents in the SCM material. The data were taken from [Adu-Amankwah et al., 2017]. The ReactExt values for GGBFS-inert is set to 0 and for GGBFS-amorphous - to 0.45 (at 28 days reaction time and w/b = 0.5). Such cement formulations may be additionally blended with up to 20% limestone powder.

  • "CEM-III-B::min": Chemical compositions of clinker minerals taken from [Taylor, 1989] Table 1; their ReactExt values (degrees of reaction) are given for 28 days reaction time.

  • "CEM-III-B::xrf": All Constituents in Cement material were replaced with the shortcut list of chemical formula containing bulk chemical composition of PC clinker, using the XRF data from [Adu-Amankwah et al., 2017]. The ReactExt value 0.887 of Cement material is a weighted average of values for PC clinker minerals for 28 days hydration time.

CEM-IV-A: white Portland cement blended with metakaoline and limestone

This blended cement contains 68.1 %mass Cement-WPC-b (WPC including 3% CaCO3 and 4% CaSO4)and 31.9 %mass metakaolin. It can be additionally blended with limestone powder up to complete replacement of metakaolin. Chemical compositions of limestone and metakaolin are given as constituents in the SCM material. Data were taken from [Kunther et al., 2016]. ReactExt value for metakaolin is set to 0.383 (for 28 days reaction time and w/b = 0.5).

  • "CEM-IV-A::min": Chemical compositions of clinker minerals taken from [Taylor, 1989] Table 1; their ReactExt values (degrees of reaction) are given for 28 days reaction time.

  • "CEM-IV-A::xrf": All constituents in Cement material were replaced with the shortcut list of chemical formula containing bulk chemical composition of WPC including 3% CaCO3 and 4% CaSO4, using the XRF data from [Kunther et al., 2016]. The ReactExt value 0.8 of the Cement material is a weighted average of values for WPC minerals for 28 days hydration time at w/b = 0.5.

CEM-LC3: limestone calcined clay cement

This innovative cement formulation, aimed at a global reduction of CO2 footprint of cement industry, is a blend of 53.9 %mass PC clinker; 29.4% calcined clay containing 94.8% metakaolin; 14.7% limestone powder, and 2% gypsum. Chemical compositions of limestone, metakaolin and inert part of CC (calcined clay) are given as constituents in the SCM material. The data were taken from [Avet et al., 2018]. The ReactExt value for metakaolin is set to 0.22 (for 28 days reaction time and w/b = 0.5).

  • "CEM-LC3::min": Chemical compositions of clinker minerals taken from [Taylor, 1989] Table 1; their ReactExt values (degrees of reaction) are given for 28 days reaction time and w/b = 0.5.

  • "CEM-LC3::xrf": All constituents in Cement material were replaced with the shortcut list of chemical formula containing bulk chemical composition of PC including 3% CaCO3 and 4% CaSO4, using the XRF data from [Avet et al., 2018]. The ReactExt value 0.87 of the Cement material is a weighted average of values for PC minerals for 28 days hydration time at w/b = 0.5.

CSA-C: calcium sulfoaluminate cement with high ye'elimite content

This cement is made of the CSAB clinker mainly containing calcium sulfoaluminate (ye'elimite) and belite (dicalcium silicate), with minor amounts of other calcium (sulfo)aluminate phases (gehlenite, mayenite, tetracalcium alumionferrite). Such cements are normally blended with gypsum or anhydrite, which, along with w/b ratio, may strongly influence degrees of hydration.

  • "CSA-C::min": the template for modeling CSA cements including hydration (using 4PL/5PL model), blending or degradation. For composition of belite and ferrite constituents of CSAB clinker, uses the data from [Taylor, 1989]. For other CSAB cinker phases, their theoretical compositions are used. The cement composition includes 80 %mass CSAB clinker mixed with 20% gypsum [Jeong et al., 2018]. ReactExt values of CSAB clinker constituents are estimates for w/b ratio 0.8 at 28 days hydration time.

  • "CSA-C::xrf": all Constituents in CSAB clinker material were replaced with the shortcut list of chemical formula containing bulk chemical composition of CSAB clinker, using the XRF data from [Jeong et al., 2018]. The ReactExt value 0.78 of the CSAB clinker material is a weighted average of estimated values for clinker minerals at w/b = 0.8 for 28 days hydration time.

BYF-C: belite-ye'elimite-ferrite cement with low ye'elimite content

This cement is made of the BYF clinker mainly containing belite (dicalcium silicate), less calcium sulfoaluminate (ye'elimite) and more tetracalcium aluminoferrite than the CSAB clinker, with minor gehlenite, perovskite, magnetite and periclase. Such cements are normally blended with gypsum or anhydrite, which, along with w/b ratio, may strongly influence degrees of hydration.

  • "BYF-C::min": template for modeling hydration (using 4PL/5PL model), blending or degradation. For composition of belite and ferrite constituents of BYF clinker, uses the data from [Taylor, 1989]. For other BYF cinker phases, their theoretical compositions are used. The cement composition includes 90 %mass BYF clinker mixed with 10% anhydrite [Bullerjahn et al., 2019]. ReactExt values of BYF clinker constituents are estimates for W/B = 0.6 at 28 days hydration time.

  • "BYF-C::xrf": all Constituents in BYF clinker material were replaced with the shortcut list of chemical formula containing bulk chemical composition of the BYF clinker, using the XRF data from [Bullerjahn et al., 2019]. The ReactExt value 0.8 of the BYF clinker material is a weighted average of estimated values for minerals at w/b = 0.6 for 28 days hydration time.

CAC-Fe: calcium aluminate cement, Fe-rich

This cement is made of a CAC-Fe clinker mainly containing calcium monoaluminate and tetracalcium aluminoferrite with minor belite, gehlenite, perovskite, magnetite and other phases. The CAC cement can be normally blended with gypsum or anhydrite. This template recipe contains 70 %mass CAC-Fe clinker and 30% anhydrite according to [Le Saout et al., 2019].

  • "CAC-Fe::min": the template for modeling hydration, blending or degradation. For composition of belite and ferrite constituents of CAC-Fe clinker, we used the data from [Taylor, 1989]. For other BYF cinker phases, their theoretical compositions are used. ReactExt values of CAC-Fe clinker constituents are estimates for w/b = 0.7 at 28 days hydration time.

  • "CAC-Fe::xrf": all Constituents of the CAC-Fe clinker material were replaced with the shortcut list of chemical formula containing bulk chemical composition of the CAC-Fe clinker, using XRF data from [Le Saout et al., 2019]. The ReactExt value 0.829 of the CAC-Fe clinker material is a weighted average of estimated values for minerals at w/b = 0.7 for 28 days hydration time.

Minimal: WPC formulation for simplified cements

These two recipe templates are composed of materials without constituents, with compositions defined via material-level formula lists. Most processes can run from such parent recipes. Note that physical properties of materials (density, enthalpy etc.) must be modified/entered by the user if Cement or SCM composition has been changed. Physical properties of the whole recipe will be automatically calculated from those of materials, as usual. The simplest cements (e.g. lime+water, lime+silica+water) can be set up and modeled.

  • "Minimal::min": the template for modeling hydration of very simple cements, in which the composition of "Cement" material is defined as a list of formulae, each representing a pure clinker or additive mineral (e.g. (CaO)3(SiO2), "CaSO4"). Water is added separately as "Water" material, W/B adjustments work. The "SCM" material is provided as a formula list with the simplified metakaoline composition.

  • "Minimal::xrf": template for modeling hydration of very simple cements, in which the composition of "Cement" material is defined as a list of formulae of petrogenic oxides as normally given in XRF data (e.g. Al2O3, CaO, SiO2). Water is added separately as "Water" material, W/B adjustments work. The "SCM" material is provided as a formula list with the example blast furnace slag composition.

Primitive: the most trivial (WPC) formulation

These recipe templates define a bulk hydrated cement composition via a recipe-level formula list only, without any materials and constituents. Most processes use quantities of materials and, therefore, are disabled in this case. The water H2O must be given directly into the formula list in the quantity for a chosen W/B mass ratio (0.4 in templates). Note that physical properties of the whole recipe (density, enthalpy etc.) must be modified/entered by the user if the recipe composition (e.g. H2O addition) has been changed. Automatic adjustment of W/B is disabled. The simplest cements (e.g. lime+water, lime+silica+water) can be set up and modeled, as well as arbitrary cements when only XRF analysis of binder and W/B ratio are known.

  • "Primitive::min": the template, in which the total bulk composition of hydrated cement is defined as a recipe-level list of formulae, each representing a pure clinker or additive mineral (e.g. (CaO)3(SiO2), "CaSO4") and water H2O.

  • "Primitive::xrf": template, in which the total bulk composition of hydrated cement is defined as a recipe-level list of formulae of petrogenic oxides as normally given in XRF data (e.g. Al2O3, CaO, SiO2, H2O).

Properties for calculation of heat effects

Since version 0.5.0, CemGEMS input recipe templates contain data fields (some visible in "expert" view) with properties needed to calculate heat effects of equilibration: Enthalpy (specific in kJ/g), HeatCapacity (at constant pressure, specific in J/K/g) and Entropy (absolute, specific in J/K/g). For constituents in Cement and SCMs materials, these properties should either be provided (or entered by the user), or they can be automatically extracted from GEMS internal database if a JSON field is present such as:

  • "RefStdTdProps": "C3S"

where the string value contains the valid species key in GEMS thermodynamic dataset. This is a preferable way also because the extracted values of enthalpy, entropy, heat capacity and molar volume correspond to actual temperature and pressure as set in the recipe. User-entered values (if there is no counterpart in GEMS thermodynamic dataset) cannot be automatically corrected to a different temperature and/or pressure.

The same rules as for densities apply for bottom-up calculations of heat properties of a material from its constituents and of a recipe from its materials. If there are no constituents then the heat properties of the material should be provided or entered by the user (as in case of Cement material in "xrf"-type recipes). The top-level recipe values are used for calculation of heat effects after equilibration, as shown in the IsoHeatGen and adjacent fields in the outputResult table (in expert mode). The heat and temperature rates are obtained from dividing by the "ReactTime" field value from the input recipe (usually 672 hours = 28 days). These rates are qualitative and may differ a lot from the instantaneous rates as calculated in the hydration process vs time.

The Enthalpy and HeatCap[acity] values in "equilibrated" and "residual" tables are used in process simulations of isothermal and adiabatic heat generation.

References for sources of data used in recipe templates

CEM-I-OPC (ordinary Portland cement)

  • Lothenbach, B., Le Saout, G., Gallucci, E., Scrivener, K. (2008) Influence of limestone on the hydration of Portland cements. Cement and Concrete Research, 38(6), 848-860.
  • Olsson, N., Lothenbach, B., Baroghel-Bouny, V., Nilsson, L.-O. (2018) Unsaturated ion diffusion in cementitious materials – The effect of slag and silica fume, Cement and Concrete Research, 108, 31-37.

CEM-I-WPC (white Portland cement)

  • Le Saout, G., Kocaba, V., Scrivener, K. (2011) Application of the Rietveld method to the analysis of anhydrous cement. Cement and Concrete Research, 41(2), 133-148.

CEM-I-PCHS (high sulfate Portland cement)

  • Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K., Rentsch, D., Figi, R. (2008) A thermodynamic and experimental study of the conditions of thaumasite formation. Cement and Concrete Research, 38(3), 337-349.

CEM-II-BV (Portland cement blended with limestone and coal fly ash)

  • De Weerdt, K., Ben Haha, M., Le Saoût, G., Kjellsen, K., Justness, H., Lothenbach, B. (2011) Hydration mechanisms of ternary Portland cements containing limestone powder and fly ash, Cement and Concrete Research, 41(3), 279-291.

CEM-III-B (Portland cement blended with GGBFS (ground granulated blast furnace slag))

  • Adu-Amankwah, S., Zajac, M., Stabler, C., Lothenbach, B., Black, L. (2017) Influence of limestone on the hydration of ternary slag cements, Cement and Concrete Research, 100, 96-109.

CEM-IV-A (Portland cement blended with metakaoline and limestone)

  • Kunther, W., Dai, Z., & Skibsted, J. (2016). Thermodynamic modeling of hydrated white Portland cement–metakaolin–limestone blends utilizing hydration kinetics from 29Si MAS NMR spectroscopy. Cement and Concrete Research, 86, 29-41.

LC3 (LCCC - limestone calcined clay cement)

  • Avet, F., Li, X., & Scrivener, K. (2018). Determination of the amount of reacted metakaolin in calcined clay blends. Cement and Concrete Research, 106, 40-48.

CSA-C (Calcium sulfoaluminate cement with high ye'elimite content)

  • Jeong, Y., Hargis, C.W., Chun, S.-C., Moon, J. (2018) The effect of water and gypsum content on strätlingite formation in calcium sulfoaluminate-belite cement pastes. Construction and Building Materials 166, 712-722.

BYF-C (Belite-ye'elimite-ferrite cement with low ye'elimite content)

  • Bullerjahn, F., Zajac, M., Skocek, J., Ben Haha, M. (2019) The role of boron during the early hydration of belite ye’elimite ferrite cements, Construction and Building Materials 215, 252-263.

CAC-Fe (Calcium aluminate cement, Fe-rich)

  • Le Saout, G., Lothenbach, B., Taquet, B., Fryda, H., Winnefeld, F. (2018) Hydration of calcium aluminate cement blended with anhydrite. Advances in Cement Research 30(1), 24-36.

Other data sources

Compositions of main Portland cement clinker constituents (alite, belite, aluminate, ferrite)

  • Taylor, H.F.W. (1989) Modification of the Bogue calculation. Advances in Cement Research, 1989, 2(6), 73-77.
  • Taylor, H.F.W. (1990) Cement Chemistry. Academic Press (printing 1998).

Densities of cement minerals (clinker constituents and hydrated phases)

  • Balonis, M., Glasser, F.P. (2009) The density of cement phases. Preprint of Department of Chemistry, University of Aberdeen.