1. ABOUT THE DATASET -------------------- Title: Raw data for all figures (Figures 1 - 9) Creator(s): Ana R. D. Costa [1,2], Mateus V. Coppe[3], Wagner V. Bielefeldt [3], Susan A. Bernal[1], Leon Black[1], Ana P. Kirchheim[3], Jardel P. Gonçalves[2] Organisation(s): 1. University of Leeds. 2. Federal University of Bahia (UFBA). 3. Federal University of Rio Grande do Sul (UFRGS). Rights-holder(s): Copyright 2023 University of Leeds Publication Year: 2023 Description: The data contained in this workbook has been used to create the following figures in the journal article: Costa, A. R. D., Coppe, M. V., Bielefeldt, W. V., Bernal, S. A., Black, L., Kirchheim, A. P. and Gonçalves, J. P, 2023. Thermodynamic modelling of cements clinkering process as a tool for optimising the proportioning of raw meals containing alternative materials. Scientific Reports. https://doi.org/10.1038/s41598-023-44078-7 (Accepted) Cite as: Ana R. D. Costa, Mateus V. Coppe, Wagner V. Bielefeldt, Susan A. Bernal, Leon Black, Ana Paula Kirchheim, Jardel P. Gonçalves (2023) Dataset for 'Thermodynamic modelling of cements clinkering process as a tool for optimising the proportioning of raw meals containing alternative materials'. [Dataset]. https://doi.org/10.5518/1394 Related publication: Ana R. D. Costa, Mateus V. Coppe, Wagner V. Bielefeldt, Susan A. Bernal, Leon Black, Ana Paula Kirchheim, Jardel P. Gonçalves, 2023. Thermodynamic modelling of cements clinkering process as a tool for optimising the proportioning of raw meals containing alternative materials. Scientific Reports. (Accepted) Contact: cnardc@leeds.ac.uk 2. TERMS OF USE --------------- This dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/.] 3. PROJECT AND FUNDING INFORMATION ---------------------------------- Title: Multi-scale engineering of alkali-activated concretes for sustainable infrastructure Dates: 29.06.2018-29.06.2024 Funding organisation: UK Engineering and Physical Sciences Research Council (EPSRC) Grant no.: EP/R001642/1 Title: Institutional Internationalisation Program (CAPES PrInt) Dates: 01.07.2022-30.11.2022 Funding organisation: Coordination for the Improvement of Higher Education Personnel (CAPES, Brazil) Grant no.: 88887.682513/2022-00 Title: Valorisation of spent fluid catalytic cracking catalyst (SFCC) by co-processing in cement kilns Dates: 01.04.2020-31.08.2023 Funding organisation: Bahia State Research Support Foundation (FAPESB, Brazil) Grant no.: 0289/2020 4. CONTENTS ----------- File listing 1. raw_data_figures.xlsx The data contained in this workbook has been used to create the following figures in the journal article: Costa, A. R. D., Coppe, M. V., Bielefeldt, W. V., Bernal, S. A., Black, L., Kirchheim, A. P. and Gonçalves, J. P, 2023. Thermodynamic modelling of cements clinkering process as a tool for optimising the proportioning of raw meals containing alternative materials. Scientific Reports. https://doi.org/10.1038/s41598-023-44078-7 (Accepted) The respective data for each figure is given in a separate worksheet: Figure 1. X-ray diffractogram and mineral composition of SFCC obtained by XRD/Rietveld. dY: dealuminated Zeolite Y (ICSD 41395, Al1.72(Al0.48Si9.84O22.98)); Q: Quartz (ICSD 83849, SiO2). Figure 2. Thermodynamic modelling simulations outcomes showing composition ranges of the raw meal proportioning as a function of C3S formation after clinkering at 1450 °C. Simulations as shown considering the SFCC content in the raw meal where a) 5% SFCC, b) 10% SFCC, c) 15% SFCC, and d) 20% SFCC, respectively. AP stands for analytical purity reagent. Figure 3. Diagrams to identify the raw meal proportioning with maximum C3S formation after clinkering at 1450 °C and alumina modulus fixed at 1.6. Figure 4. Sample properties during the fusibility test. a) Specimen height at the start of decarbonation (600 °C), maximum silicate formation (1350 °C), and clinkering (1450 °C) temperatures. b) Identification of semi-sphere and melting points between 1250 and 1450 °C. Figure 5. Melt phase content determined by thermodynamic modelling. a) after decarbonation (1100 °C), maximum silicate formation (1350 °C), and maximum clinkering (1450 °C) temperatures. b) phase evolution between 1250 and 1450 °C. Figure 6. Si, Al, and Fe content in the melt phase at 1450 °C determined by thermodynamic modelling. Elemental weight fraction in relation to the liquid phase content. Figure 7. Parameters for predicting sample melting below the clinkering temperature or collapse during cooling. a) Shape of the samples after the fusibility test up to 1450 °C followed by cooling to 200 °C. b) Relation between the iron content in the liquid phase and melt phase amount at 1450 °C by thermodynamic modelling. Validation of risk zones based on self-pulverising and Portland clinkers from the literature23,31,70–75. Figure 8. X-ray diffractogram of clinker S10F obtained by XRD/Rietveld. C3S M1: tricalcium silicate M1 (Ca3SiO5); C2S α’: dicalcium silicate α’ (ICSD 81097, Ca2SiO4); C4AF: calcium aluminium ferrite (ICSD 9197, Ca2(AlFe)O5); C3A: tricalcium aluminate (ICSD 1841, Ca9(Al2O6)3); CH: calcium hydroxide (ICSD 15471, Ca(OH)2). Figure 9. Flowchart of the raw meal proportioning method utilizing thermodynamic modelling and co-processing aluminous alternative materials. 5. METHODS ---------- The respective methods for each figure is given in a separate worksheet: Figure 1. The X-ray diffractometry (XRD) pattern was obtained using a D8 Advance diffractometer (Bruker AXS) (280-mm radius) with Cu Kα radiation (λ = 0.154 nm) at 21 °C. The X-ray tube was operated at 40 kV and 40 mA. The diffraction pattern was collected in a 2θ range of 5 to 70°, with continuous scanning at 0.01°/s and sample rotation at 15 rpm. The phases were quantified by the Rietveld method using GSAS II software, version 3913, and the ICSD (Inorganic Crystal Structure Database). Figure 2. The modelled systems were designed to use up to 20 wt.% SFCC in the raw meal, which was proportioned using FactSage version 7.345. The simulations used thermodynamic databases for gaseous components (FactPS) and oxides in solid, liquid, and solution phases (FToxid)45,46. As input data, the proportions of the raw materials were varied using the oxide compositions and equations in linear systems. The oxide contents of each raw material were normalized to 100%, considering the contents of Al2O3, CaO, CO2, Fe2O3, K2O, MgO, MnO, Na2O, NiO, P2O5, SiO2, SO3, TiO2, and ZnO. The CO2 content was calculated by the mass loss between 500 and 1000 °C in the thermogravimetric analysis. The system pressure was set at 1 atm, and the clinkering temperature was 1450 °C. Figure 3. The modelled systems were designed to use up to 20 wt.% SFCC in the raw meal, which was proportioned using FactSage version 7.345. The simulations used thermodynamic databases for gaseous components (FactPS) and oxides in solid, liquid, and solution phases (FToxid)45,46. As input data, the proportions of the raw materials were varied using the oxide compositions and equations in linear systems. The oxide contents of each raw material were normalized to 100%, considering the contents of Al2O3, CaO, CO2, Fe2O3, K2O, MgO, MnO, Na2O, NiO, P2O5, SiO2, SO3, TiO2, and ZnO. The CO2 content was calculated by the mass loss between 500 and 1000 °C in the thermogravimetric analysis. The system pressure was set at 1 atm, and the clinkering temperature was 1450 °C. Figure 4. The fusibility test was performed using a 1600 heating microscope (LEITZ) following DIN 5173054. The raw meal samples (Table 2) were shaped into cylindrical specimens (Ø 2 mm x 3 mm) and placed on an alumina support in the heating unit. The samples were heated from room temperature with a heating rate of 12 °C/min up to 800 °C, followed by 10 °C/min up to 1450 °C. Figure 5. The modelled systems were designed to use up to 20 wt.% SFCC in the raw meal, which was proportioned using FactSage version 7.345. The simulations used thermodynamic databases for gaseous components (FactPS) and oxides in solid, liquid, and solution phases (FToxid)45,46. As input data, the proportions of the raw materials were varied using the oxide compositions and equations in linear systems. The oxide contents of each raw material were normalized to 100%, considering the contents of Al2O3, CaO, CO2, Fe2O3, K2O, MgO, MnO, Na2O, NiO, P2O5, SiO2, SO3, TiO2, and ZnO. The CO2 content was calculated by the mass loss between 500 and 1000 °C in the thermogravimetric analysis. The system pressure was set at 1 atm, and the clinkering temperature was 1450 °C. Figure 6. The modelled systems were designed to use up to 20 wt.% SFCC in the raw meal, which was proportioned using FactSage version 7.345. The simulations used thermodynamic databases for gaseous components (FactPS) and oxides in solid, liquid, and solution phases (FToxid)45,46. As input data, the proportions of the raw materials were varied using the oxide compositions and equations in linear systems. The oxide contents of each raw material were normalized to 100%, considering the contents of Al2O3, CaO, CO2, Fe2O3, K2O, MgO, MnO, Na2O, NiO, P2O5, SiO2, SO3, TiO2, and ZnO. The CO2 content was calculated by the mass loss between 500 and 1000 °C in the thermogravimetric analysis. The system pressure was set at 1 atm, and the clinkering temperature was 1450 °C. Figure 7. The fusibility test was performed using a 1600 heating microscope (LEITZ) following DIN 5173054. The raw meal samples (Table 2) were shaped into cylindrical specimens (Ø 2 mm x 3 mm) and placed on an alumina support. The modelled systems were designed to use up to 20 wt.% SFCC in the raw meal, which was proportioned using FactSage version 7.345. The simulations used thermodynamic databases for gaseous components (FactPS) and oxides in solid, liquid, and solution phases (FToxid)45,46. As input data, the proportions of the raw materials were varied using the oxide compositions and equations in linear systems. The oxide contents of each raw material were normalized to 100%, considering the contents of Al2O3, CaO, CO2, Fe2O3, K2O, MgO, MnO, Na2O, NiO, P2O5, SiO2, SO3, TiO2, and ZnO. The CO2 content was calculated by the mass loss between 500 and 1000 °C in the thermogravimetric analysis. The system pressure was set at 1 atm, and the clinkering temperature was 1450 °C. Figure 8. The X-ray diffractometry (XRD) pattern was obtained using a D8 Advance diffractometer (Bruker AXS) (280-mm radius) with Cu Kα radiation (λ = 0.154 nm) at 21 °C. The X-ray tube was operated at 40 kV and 40 mA. The diffraction pattern was collected in a 2θ range of 5 to 70°, with continuous scanning at 0.013°/s and sample rotation at 15 rpm. The phases were quantified by the Rietveld method using GSAS II software, version 3913, and the ICSD (Inorganic Crystal Structure Database). Figure 9. The flowchart of the raw meal proportioning method was produced based on the criteria from heating microscopy and thermodynamic modelling. Clinkers tend to melt when they exceed 40% melt phase, and Fe constitutes more than 9% of this phase.