A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based Materials
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 opti...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-08-01
|
| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/15/16/5590 |
| _version_ | 1797431935244435456 |
|---|---|
| author | Mouadh Addassi Victor Marcos-Meson Wolfgang Kunther Hussein Hoteit Alexander Michel |
| author_facet | Mouadh Addassi Victor Marcos-Meson Wolfgang Kunther Hussein Hoteit Alexander Michel |
| author_sort | Mouadh Addassi |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-09T09:52:30Z |
| format | Article |
| id | doaj.art-051a19b26b724f6b94d0d2d88fe93b33 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T09:52:30Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-051a19b26b724f6b94d0d2d88fe93b332023-12-01T23:56:19ZengMDPI AGMaterials1996-19442022-08-011516559010.3390/ma15165590A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based MaterialsMouadh Addassi0Victor Marcos-Meson1Wolfgang Kunther2Hussein Hoteit3Alexander Michel4Department of Civil Engineering, Technical University of Denmark, 2800 Kongens Lyngby, DenmarkDepartment of Civil Engineering, Technical University of Denmark, 2800 Kongens Lyngby, DenmarkDepartment of Civil Engineering, Technical University of Denmark, 2800 Kongens Lyngby, DenmarkPhysical Science and Engineering Division, King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi ArabiaDepartment of Civil Engineering, Technical University of Denmark, 2800 Kongens Lyngby, DenmarkReactive 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.https://www.mdpi.com/1996-1944/15/16/5590reactive transportcementcarbonationexperimental validation |
| spellingShingle | Mouadh Addassi Victor Marcos-Meson Wolfgang Kunther Hussein Hoteit Alexander Michel A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based Materials Materials reactive transport cement carbonation experimental validation |
| title | A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based Materials |
| title_full | A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based Materials |
| title_fullStr | A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based Materials |
| title_full_unstemmed | A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based Materials |
| title_short | A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based Materials |
| title_sort | methodology for optimizing the calibration and validation of reactive transport models for cement based materials |
| topic | reactive transport cement carbonation experimental validation |
| url | https://www.mdpi.com/1996-1944/15/16/5590 |
| work_keys_str_mv | AT mouadhaddassi amethodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials AT victormarcosmeson amethodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials AT wolfgangkunther amethodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials AT husseinhoteit amethodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials AT alexandermichel amethodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials AT mouadhaddassi methodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials AT victormarcosmeson methodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials AT wolfgangkunther methodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials AT husseinhoteit methodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials AT alexandermichel methodologyforoptimizingthecalibrationandvalidationofreactivetransportmodelsforcementbasedmaterials |