A Molecular Dynamics Study on the Tribological Performance of Imidazolium−Based Ionic Liquids Mixed with Oil in Comparison to Pure Liquids

Round 1

Reviewer 1 Report

On the basis of previous work, Daria Lazarenko et al. used atomistically detailed molecular dynamics simulations to predict the structural and tribological properties of imidazolium-based ILs and IL-based lubricant undergo different applied loads and shear velocities, proposing a model of ILs used as additives to a branched alkane oil with controlled tribology as an advanced solution to future lubricants. This article has certain innovation for the theoretical in-depth understanding of IL-based lubricant. It is recommended to accept after minor revision.

However, please briefly explain the following issues:

(1) The corrosion effect of IL on metal surface is a big problem in this field. It is mentioned in the article that IL-based lubricant can slow down the oxidation of the metal surfaces. Please explain the protective effect of ILs on surface oxidation.

（2）In the mixture of IL and oil, the system size is set to 65376 atoms, out of which 11760 are IL atoms. What is the basis for setting this ratio? Need to quote references or explain clearly.

Author Response

See the attached file.

Author Response File: Author Response.pdf

Reviewer 2 Report

1. The title is not very accurate. The authors are suggested to choose a suitable one or refine a new one.

2. The abstract should state the purpose of the research, the principal results and major conclusions briefly. The authors should rewrite the abstract for these standards.

3. The introduction has to be more focused on the purpose of the research. There is a lot of not necessary information not connected to the topic. Add more information about new articles on molecular stimulation and IL (for instance, 10.1016/j.molliq.2022.120287 )
Line 131-135 Section 2, 3, 4 Where are these sections?

4. Lines 245 - 249 are more connected to the section methods and materials.

5. Each Figure and Table in the Section Results and Discussion have to describe the results briefly. Meanwhile, the conditions in which the results were achieved have to be described in the Section Materials and Methods

5.      There are too many pictures in the article. It is suggested to integrate them.

6. Section Conclusions have to answer the question of what was done in the research. The abstract and conclusion have to have something similar, at least answer the same questions. The conclusion that was made in the article are not connected with the aim that was made in the introduction (Lines 104 - 107):
"In this work, we use atomistically detailed molecular dynamics simulations to predict the structural and tribological properties of imidazolium-based ILs with linear and branched alkyl chain of cation (1-heptyl-3-methylimidazolium and 1-(5-methylhexyl)3-ethylimidazolium) and bis[(trifluoroethane)sulfonyl]imide anion, oil (9-octylheptade-cane), and IL-based lubricant under metal confinement. "

Author Response

See the attached file.

Author Response File: Author Response.pdf