A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based Materials

Mouadh Addassi, Victor Marcos-Meson, Wolfgang Kunther, Hussein Hoteit, Alexander Michel

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Reactive transport models are useful tools in the development of cement-based materials. The output of cement-related reactive transport models is primarily regarded as qualitative and not quantitative, mainly due to limited or missing experimental validation. This paper presents an approach to optimize the calibration process of reactive transport models for cement-based materials, using the results of several short-term experiments. A quantitative comparison of changes in the hydrate phases (measured using TGA and XRD) and exposure solution (measured using ICP-OES) was used to (1) establish a representative chemical model, limiting the number of hydrate phases and dissolved species, and (2) calibrate the transport processes by only modeling the initial tortuosity. A case study comprising the early age carbonation of cement is presented to demonstrate the approach. The results demonstrate that the inclusion of a microstructure model in our framework minimizes the impact of the initial tortuosity factor as a fitting parameter for the transport processes. The proposed approach increases the accuracy of reactive transport models and, thus, allowing for more realistic modeling of long-term exposure.
Original languageEnglish (US)
Pages (from-to)5590
Issue number16
StatePublished - Aug 15 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-09-14
Acknowledgements: The authors acknowledge the funding received from DTU Offshore–Danish Offshore Technology Centre (former Center for Oil and Gas–DTU/Danish Hydrocarbon Research and Technology Centre (DHRTC)). This research received no external funding.

ASJC Scopus subject areas

  • General Materials Science


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