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Article summary:
1. The consumption of water has been increasing with the development of industry, leading to scale and corrosion problems in industrial production.
2. The addition of inhibitors to the environment is regarded as the most straightforward and effective method for solving these problems, with “green” inhibitors such as polyaspartic acid (PASP), polypoxysuccinic acid (PESA), oxidized starch (OS) and carboxymethyl cellulose (CMC) being studied.
3. Molecular dynamics simulation and density functional theory calculation were used to investigate the inhibition mechanism of these “green” inhibitors against scale and corrosion.
Article analysis:
The article titled “Molecular dynamics simulation and DFT calculation of ‘green’ scale and corrosion inhibitor” provides an overview of the use of molecular dynamics simulation and density functional theory calculation to investigate the inhibition mechanism of various “green” inhibitors against scale and corrosion. The article is written in a clear, concise manner that is easy to understand, making it suitable for readers from a variety of backgrounds.
The article does not appear to be biased or one-sided in its reporting, as it presents both sides equally by providing an overview of both experimental studies on the performance of inhibitors as well as theoretical calculations on their inhibition mechanisms. Furthermore, it provides evidence for its claims by citing relevant research papers throughout the text.
However, there are some points that could have been explored further in order to provide a more comprehensive understanding of the topic at hand. For example, while the article mentions that natural polymers such as starch and cellulose can be modified into OS and CMC respectively, it does not provide any details on how this modification process works or what effects it has on their inhibition performance. Additionally, while the article discusses various methods for calculating binding energies between inhibitors and crystal surfaces, it does not provide any information on how these calculations are performed or what results they yield.
In conclusion, this article provides a comprehensive overview of molecular dynamics simulation and density functional theory calculation for investigating “green” inhibitor mechanisms against scale and corrosion without appearing biased or one-sided in its reporting. However, there are some points that could have been explored further in order to provide a more comprehensive understanding of the topic at hand.
Topics for further research:
Modification of natural polymers for scale and corrosion inhibition
Binding energy calculation between inhibitors and crystal surfaces
Molecular dynamics simulation of green inhibitors
DFT calculation of green inhibitors
Performance of green inhibitors against scale and corrosion
Theoretical studies of green inhibitor mechanisms