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The reviewers comments indicated that the revised manuscript should be accepted and published in PeerJ Physical Chemistry. Therefore, I'm pleased to accept your revised manuscript for publication.
The author has revised the manuscript as requested by the reviewer.The reviewer suggested accepting the manuscript.
My comments have been addressed and I recommend for publication.
Dear Dr. Lindberg,
Thank you for submitting your manuscript to PeerJ Physical Chemistry.
While I appreciate the impact and novelty your work may bring to the scientific community, I strongly recommend you to revise the manuscript according to the reviewers' suggestion and a point to point response in your revision is highly appreciated.
Once again, thank you very much for your submission.
1.The methods of the manuscript needs more detail. I suggest that you improve the description at lines 114- 120 to provide more justification for your study (specifically, you should give the
specific expression of potential function and detailed numerical value of the interaction parameters ).
2.In the manuscript, the simulation results lack a detailed calculation process. It is only based on similar methods in the literature, but the specific calculation method is not given. This makes it difficult for future readers to understand.
3.The description at lines110-112"Initial configurations were prepared by placing 1000 cations (according to the fractions in Table 1) and 500 carbonate anions randomly on a grid in a simulation cell with dimensions of 40 Å*40 Å*100 Å." Please give the answers to the following questions in the appropriate place in the manuscript.
a. What kind of random algorithm is used for random placement?
b. Are there multiple simulations and statistical analysis of the simulation results?
c. Are the results of multiple simulations consistent?
d. Whether the micro-simulation results can be extended to the macro-system?
The English require substantial improvements. For example, line 36: are specifically; Line 81: they have identified; line 105: The considered three systems; line 112: were; line 113:was ; line 129: Visual Molecular Dynamics (VMD) ……
In the introduction, paragraph 3 required references to validate the statement.
Line 229 to 245: description of identifying the instantaneous interface should go to method part.
The purpose of this work is not very clear. Why are authors focused on liquid-vacuum interface not other interface? The potential application of the findings should be described more specifically.
How the total number of ions in the systems are determined? What is the initial liquid density?
The description of the system set up is not very clear. It is better to have a representative figure to show the system set up.
The simulation time is very short, and the equilibration of systems should be validated to ensure the sufficient sampling such as analysis of the density change with time
The observed peaks and drops are very small, and the fluctuation could be dramatic along the simulation. The density profile evolved with time should be analysis and error bar should be added to time-averaged density profile.
It is not clear how the results are analyzed. Is it analyzed using the last frame in the simulation or averaged over all the frames?
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