Unraveling Carbonation and CO₂ Capture in Calcium–Silicate–Hydrate

Abstract

High Resolution Image Download MS PowerPoint Slide In this paper, we use the kinetic Monte Carlo (kMC) algorithm to upscale the development of the carbonation front in a calcium–silicate–hydrate (C-S-H) microstructure. This model emphatically explains the time series development of the carbonation front at variable temperatures and highlights the major challenges in trying to model these behaviors. This paper further explores the data obtained from the model and combines it with FTIR and impedance spectroscopy performed on a C-S-H Si-wafer after subjecting it to atmospheric air dosing. The results obtained from these techniques give a resistance ( R s ) and absorbance plot that are amalgamated with the time series model to give a resistance with time graph for the carbonation process at variable depths. Then these resistance plots give valuable information about the development of the process and tell us about the saturation points of these curves at different temperatures. The importance of these findings can be correlated with the predictions about CO 2 -based degradation of cementitious materials (C-S-H), and this also relates to the storage and/or subsequent utilization of CO 2 in C-S-H microstructures, which is explained by the uptake behavior described toward the end of the paper.