DOI: 10.5281/zenodo.14501772
title: Data for: Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and multi-scale material modeling
title: Datensatz zur Publikation: Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and multi-scale material modeling
title: Early hydration data of OPC and limestone containing blended cement: cement paste phase asssemblage and elastic properties
title: Data from quantitative X-ray diffraction, 5PL cement dissolution fitting, thermodynamic simulation with GEMS, multi-scale material modeling, ultrasonic testing and Vicat penetration tests
title: Daten der quantitativen Röntgendiffraktion, 5PL-Fitting der Zementauflösung, thermodynamischen Simulation mit GEMS, mehrskaligen Materialmodellierung, Ultraschallprüfung und Vicat-Penetrationstests

description: Description

DATA REPOSITORY FOR

Title:                Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and                         multi-scale material modelingBy:                   Eva Jägle, Jithender J. Timothy, Daniel Jansen, Alisa MachnerSubmitted to:  Cement and Concrete Research

This dataset presents the data of the paper 'Deriving early hydration cement paste phase assemblage, microstructure development and elastic properties using thermodynamic simulation and multi-scale material modeling' submitted to Cement and Concrete Research. The dataset follows the structure of the paper such that the calculations described therein can be reproduced.

Data is available on three types of cement: Two ordinary Portland cements of different grinding fineness (CEM I 42.5 R und CEM I 52.5 R) and one limestone-containing blended cement (CEM II/A-LL 42.5 R). The data refer to the first 24 hours of hydration and temperature conditions of 20°C (for CEM I 42.5 R, CEM I 52.5 R, CEM II/A-LL 42.5 R) and 35°C (for CEM I 52.5 R). All data were retrieved for cement pastes with a water-to-cement ratio of 0.45.

The dataset contains raw and processed data from quantitative X-ray diffraction, 5PL cement dissolution fitting, thermodynamic simulation with GEMS, multi-scale material modeling, ultrasonic testing and Vicat penetration tests. The data is mainly available in .xlsx files together with short descriptions in ReadMe.txt files.
description: Alongside other data, the following is included:

01 QXRD

Data from quantitative X-ray diffraction (QXRD)



Anhydrous cement phase assemblage

Cement paste phase assemblage over time


02 Cement Dissolution

Data on clinker dissolution over time as calculated from QXRD data.



Degree of hydration over time calculated using the QXRD data

Degree of hydration over time calculated by fitting the 5PL-function to the QXRD data

Degree of hydration over time calculated with the modified Parrot & Killoh model


03 GEMS input

Data input specified in GEMS for all thermodynamic calculation variants.



Anhydrous cement phase assemblage (input for GEMS single system and GEMS processes)

GEMS code and entries into the modC tables required to obtain the cement paste phase assemblage in masses and volumes over time (input for GEMS processes)


04 GEMS output

Data output from thermodynamic simulations with GEMS.



Cement paste phase assemblage over time by mass and volume

Cement paste phase assemblage over time by volume fractions (calculated from absolute volumes)


05 Stiffness Predictions

Data obtained by multi-scale material homogenization.



Young's modulus over time

Poisson's ratio over time

Young's modulus with the associated degree of hydration


06 Ultrasonic Testing

Data obtained from ultrasonic testing.



Ultrasonic signals (.dat files)

Supplementary data for calculation, e.g., material density

Young's modulus over time

Poisson's ratio over time


07 Vicat Test

Data from Vicat penetration tests.



Penetration depth over time
description: Data is given in the follwing formats:



Text files (.txt)

Excel files (.xlsx) 

Data files (.dat)


Primarily only data, no codes or calculation methods are given. The following exceptions apply:



Minor calculations relating to the anhydrous unmodified and modified cement phase assemblage.

Minor calculations relating to the deviation of the ex-situ QXRD for the anhydrated cement and the in-situ QXRD performed for cement paste.

GEMS code which can be implemented directly into GEMS to reproduce the thermodynamic calculations of the cement paste phase assemblage over time.
description: About this Version

This Version of the data set contains the data of the manuscript as re-submitted to Cement and Concrete Research on 20th December 2024.

During Review, changes have been made regarding the assumed shapes of hydrates within the multi-scale model.For the data provided in this version of the data set the following shapes for the mineralogcal phases are assumed:C3S sphere (1:1:1); C2S sphere (1:1:1); C3A sphere (1:1:1); C4AF sphere (1:1:1); Anhydrite sphere (1:1:1); Gypsum sphere (1:1:1); Calcite sphere (1:1:1); C-S-H prolate (0.05:0.05:1); Portlandite oblate (120:120:10); Ettringite prolate (0.1:0.1:10); Hemicarbonate oblate (50:50:1); Monocarbonate oblate (93.4:93.4:3.2); AFm oblate (50:50:1); Hydrotalcite oblate (50:50:1); Hydrogarnet sphere (1:1:1); CAH10 oblate (10:10:1); Ferrihydrite sphere (1:1:1); Straetlingite oblate (50:50:1); Brucite sphere (1:1:1); Natrolite sphere (1:1:1); Kaolinite sphere (1:1:1); Dolomite sphere (1:1:1); Aqua sphere (1:1:1); Air sphere (1:1:1)

The following data has been updated compared to the previous version:> 05 Stiffness Predictions