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

Abstract

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.

A coupled phase-field and reactive-transport framework for fracture propagation in poroelastic media

“…Modeling the chemo-mechanical responses in porous media is of interest to several disciplines in engineering and science, including underground storage of carbon dioxide (CO 2 ) in reactive rock formations 1 – 5 , CO 2 injection for enhanced oil and gas recovery 6 – 9 , well stimulation 10 , concrete durability 11 – 14 , geothermal recovery 15 – 17 , and long term storage of hazardous waste 18 – 20 , among others. The physical and chemical processes involved govern mineral formations, such as dissolution and precipitation in metamorphic and sedimentary rocks and the resulting reaction-driven fracture propagation.…”

A coupled phase-field and reactive-transport framework for fracture propagation in poroelastic media

“…The proposed coupled model was verified with previous numerical results and applied to a synthetic case exhibiting hydraulic fracturing enhanced with chemical damage. Simulation results suggest that mechanical failure could be accelerated in the presence of ongoing chemical processes due to rock weakening and porosity changes, allowing the nucleation, growth, and development of fractures.Modeling the chemo-mechanical responses in porous media is of interest to several disciplines in engineering and science, including underground storage of carbon dioxide (CO 2 ) in reactive rock formations 1-5 , CO 2 injection for enhanced oil and gas recovery [6][7][8][9] , well stimulation 10 , concrete durability [11][12][13][14] , geothermal recovery [15][16][17] , and long term storage of hazardous waste [18][19][20] , among others. The physical and chemical processes involved govern mineral formations, such as dissolution and precipitation in metamorphic and sedimentary rocks and the resulting reaction-driven fracture propagation.…”

“…Modeling the chemo-mechanical responses in porous media is of interest to several disciplines in engineering and science, including underground storage of carbon dioxide (CO 2 ) in reactive rock formations 1-5 , CO 2 injection for enhanced oil and gas recovery [6][7][8][9] , well stimulation 10 , concrete durability [11][12][13][14] , geothermal recovery [15][16][17] , and long term storage of hazardous waste [18][19][20] , among others. The physical and chemical processes involved govern mineral formations, such as dissolution and precipitation in metamorphic and sedimentary rocks and the resulting reaction-driven fracture propagation.…”