Pore-Scale Numerical Modeling Tools for Improving Efficiency of Direct Carbon Capture in Compacts

Carbonate bonded materials are considered to be a viable alternative to reduce carbon emission from cement industry. Such materials are carbon emission negative since they sequestrate CO₂ through carbonaQtion reaction and present potential of making commercial profit. However, carbonation reaction depends on several factors such as pore structure, particle size distribution, relative humidity, temperature, CO₂ gas pressure, etc. The design of carbonate bonded materials requires a fine tuning of these parameters which is preliminary done through extensive experimental campaigns. Here we present an alternative approach of in-silico based design of carbon bonded material, where microstructure modeling plays a central role in the design process. Finally, a newly developed microstructure modeling framework is presented. This framework utilizes the discrete element method to generate the initial compact structure, the lattice Boltzmann method to compute the equilibrium distribution of liquid and gas phase, and as a last step a cellular automation-based model for evolution of microstructure due to the carbonation reaction. The model qualitatively reproduces the experimental observations thus providing confidence in our modeling approach. Quantitive comparison with experiments available in the literature and further refinement of the model is ongoing. The developed microstructure modeling framework is foreseen as a valuable tool for designing carbon bonded materials.