Carbonation under Varying Humidity Conditions: A 3D Micro-Scale Kinetic Monte Carlo Approach

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Abstract
This paper investigates the impact of varying humidity conditions on the carbonation depth in hardened cement paste using a 3-dimensional microscale kinetic Monte Carlo (kMC) approach. The kMC algorithm effectively simulates the carbonation process by capturing the interplay between CO2 diffusion and relative humidity at the microscale, providing insights into macro trends that align with historical models. The study reveals that the maximum carbonation depth is achieved at relative humidity levels between 55 and 65%, where the balance between water and CO2 diffusion is optimized. At lower relative humidity levels (65%), increased water content impedes CO2 diffusion, resulting in reduced carbonation depth for cement paste. The kMC model demonstrates a parabolic relationship between relative humidity and carbonation depth. Time series analysis shows that Fick's law is consistently followed, with carbonation depth following the relationship x = k√t at constant relative humidity. The kMC also breaks down the event cycle which shows that after an equilibrium (in terms of rate of events) is achieved between CO2 and H2O at a relative humidity of 75%, a shift occurs in the dominance from reactive to transport processes at a relative humidity of 85%. These findings highlight the importance of humidity in influencing carbonation rates on the one hand and demonstrate the effectiveness of the kMC approach in simulating these complex interactions at the microscale on the other hand.
Funding Information
  • Deutsche Forschungsgemeinschaft

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