Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay Using Large-Scale DFT Method

Round 1

Reviewer 1 Report

Comments and Suggestions for Authors

Reviewers' comments:

Manuscript ID: crystals-2521327

Full Title: Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay using large-scale DFT method.

 

The manuscript describes the Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay using large-scale DFT method. The manuscript needs a detailed editing. Some markings are made to just illustrate the extent of editing needed. A thorough revision addressing all the concerns is needed and if the authors are prepared to do that it can be considered for a review of the revised manuscript.

 

The authors need to consider the following comments

- In the Abstract, the authors need to improve with more specific short results and conclusions.

- Add more keywords.

- 3. Methods - section should be detailed.

- 4.2. Mechanical Properties - section should be detailed.

- Please provides the references for all equations and formula.

- Conclusions: the authors need to improve with more specific short results and conclusions.

- References: there are recent references in 2021-2023 treating the same subject, you can use. And make all references in same format for volume number, page number and journal name.

Comments on the Quality of English Language

Minor editing of English language required

Author Response

Please read the attached response letter.

Author Response File: Author Response.pdf

Reviewer 2 Report

Comments and Suggestions for Authors

In their contribution „Electronic Structure and Mechanical Properties of Solvated Montmorillonite Clay using large-scale DFT method“, Shafei et al. report on the results of their explorations of the electronic structure and certain mechanical properties of the aforementioned material. The research was accomplished by means of state-of-the-art techniques and with great care, while the contents of this remarkable contribution agree well with the scope of Crystals; yet, there are certain minor issues, which should be solved prior to a publication of this work.          

- It is stated that a monoclinic model has been used; however, the authors did not provide the a and b parameters. Furthermore, the k-points set,  which was employed in the computations, was not included. Please provide this relevant information.

- It might happen that there are certain issues when using the parallel version of VASP for large systems. Did the authors encounter such issues?  Furthermore, could it be necessary to use a different sort of functional (e.g. PBEsol) in order to depict all sorts of interatomic forces? 

- The charges and the bond order could also be obtained from the results of the computations by using the recently introduced Lobster code. It would be interesting to see, if the results obtained by the authors differ from those of a Lobster-based bonding analysis.

- It is stated that the O-H bonds exhibit the strongest bonding, although the Si-O and Al-O bonds correspond to higher bond orders. As one would expect that the latter bonds are stonger than the O-H bonds because of the higher bond order, I strongly suggest to reconsider the wording of the aforementioned statement.

Comments on the Quality of English Language

Please see response regarding  quality of english language.

Author Response

Please read the attached response letter.

Author Response File: Author Response.pdf

Reviewer 3 Report

Comments and Suggestions for Authors

In this article, the authors reported on computational simulation of Montmorillonite  both crystalline and solvated forms. They present a detailed analysis of the electronic structure, interatomic bonding, and mechanical properties for solvated clay mineral. The analysis reveals the complexity of covalent, and hydrogen bonds. One of the key findings is that the presence of water in this model leads to a strong hydrogen bonding network with adsorbed water molecules in the interlayer. The O-H, Si-O, Al-O, and O⋯H are important components of interatomic bonding which found in both crystalline and solvated clay. The analysis reports also on mechanical properties. In summary, the study sheds light on the electronic structure and bonding network of solvated clay, which can guide future research into its potential applications.

The manuscript is interesting and well written. I can recommend the publication once few minor corrections will be implemented:

1. line 151-153. the text reports some "guidelines" from the template...to be removed

2. figure 4 reported the BO vs BL distributions for all atomic pairs in the  crystalline MMT model , however the figure is a mess and it 's impossible to extract clear information.

finally, in the introduction the MMT clays are mentioned for several applications, one recent interesting example that could be also mentioned regards the spectroscopic application as reported in Sensors 2021, 21, 2655. (https://doi.org/10.3390/s21082655)

Comments on the Quality of English Language

the english language is ok

Author Response

Please read the attached response letter.

Author Response File: Author Response.pdf