Conference proceedings article
Atomistic Study of the Mechanism of Carbonation
Publication Details
Authors: | Funk, A.; Trettin, R. |
Editor: | K. Sobolev, S. P. Shah |
Publisher: | Springer International Publishing |
Publication year: | 2015 |
Pages range : | 293-299 |
Book title: | Nanotechnology in Construction |
Abstract
Calcium-rich clinker forms CSH-phases and domains of portlandite, which protect reinforcement as well as the cement itself from acidic attacks because of the increased pH value of these hydroxide-rich regions. Carbonation of portlandite reduces the pH value and thus weakens this protective effect. The mechanisms of carbonation are not fully understood yet. For a true mechanistic understanding it is necessary to understand the atomistic processes occurring during carbonation. This process is of great importance for construction chemistry, energy storage and even in astrochemistry. Based upon atomistic simulations we show and explain the reaction mechanisms of the carbonation of portlandite including all intermediate structures and transition states.
Calcium-rich clinker forms CSH-phases and domains of portlandite, which protect reinforcement as well as the cement itself from acidic attacks because of the increased pH value of these hydroxide-rich regions. Carbonation of portlandite reduces the pH value and thus weakens this protective effect. The mechanisms of carbonation are not fully understood yet. For a true mechanistic understanding it is necessary to understand the atomistic processes occurring during carbonation. This process is of great importance for construction chemistry, energy storage and even in astrochemistry. Based upon atomistic simulations we show and explain the reaction mechanisms of the carbonation of portlandite including all intermediate structures and transition states.
