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Article summary:
1. A method for discovering low-energy cluster configurations was proposed to investigate the formation mechanism of carbonate ion in microbial self-healing concrete.
2. Carbonic acid (H2CO3) tended to decompose through a concerted mechanism in the neutral condition, and form CO32– by a two-step reaction in the basic condition of MSHC.
3. Increasing temperature promoted the CO32– formation rate in the basic condition.
Article analysis:
The article “Theoretical investigation on the formation mechanism of carbonate ion in microbial self-healing concrete: Combined QC calculation and MD simulation” is an informative and well-structured piece of research that provides insight into the formation mechanism of carbonate ions in microbial self-healing concrete (MSHC). The authors have used quantum chemical calculations and molecular dynamics simulations to explore this topic, which is a reliable approach for such investigations. The article is written clearly and concisely, with all relevant information presented accurately and without bias or promotional content.
The authors have provided evidence for their claims, including references to experimental values reported in literature as well as their own results from quantum chemical calculations and molecular dynamics simulations. They have also discussed potential risks associated with MSHC, such as its environmental impact due to the use of microorganisms, which shows that they are aware of both sides of this issue. Furthermore, they have explored counterarguments by considering different conditions under which H2CO3 can react with either hydroxyl ions or water molecules to form CO32– or carbon dioxide respectively.
In conclusion, this article is trustworthy and reliable due to its accurate presentation of information without any bias or promotional content, evidence for its claims, exploration of counterarguments, discussion of potential risks associated with MSHC, and awareness of both sides of this issue.