Study on Unsaturated Transport of Cement-Based Silane Sol Coating Materials
Round 1
Reviewer 1 Report
In this paper, molecular dynamics are used to simulate the incorporation of different concentrations of silicone emulsions through the transport properties of the water molecules in the calcium silicate gel pores as well as the structural and dynamic properties at the interface between the water and siloxane molecules in the 50 gel pores.
It is a very interesting contribution in a very current topic, which is the development of new concrete conservation products based on silane derivatives.
Some formal sugesstions are done by referee:
Alkyl-alcoxy silanes are not micibles in water, then I propose to authors to use "emulsion" instead of "solution".
Figure 4 and Table 1 do not have units.
H bonds between H of water and C-S-H surface also exist and according literatute decreases the difusivity coefficient of water inside C-S-H gel porous. How the H bonds of silanols groups - CSH surface affect to such diffusivity coefficient?
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Author Response
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Author Response File: 
Author Response.docx
Reviewer 2 Report
The manuscript presents numerical comparative study of the effect of the Silan sol coating on the water penetration inside concrete. Based on the Molecular dynamics, many interesting results are presented about the efficiency of different Silan as coating material. However, the quality of the manuscript should be enhanced and several points should be addressed, before considering the publication:
1. In abstract, the comparative study between the three studied Silane compositions is missing.
2. There is no justification or discussion about the choice of modeling only at the gel pores scale.
3. Experimental references are missing to support the influence of the chemical nature of the studied Silane.
4. P2 first paragraph: Please present the discussed equations of the chemical reactions.
5. P2: What is the difference between Siloxane and Silane? The terms are confusing?
6. Line 70: Can you give more explanation and information about the periodic boundaries according to x and z. It also should be consistent with the periodicity described in line 88.
7. Line 72: not only upper surface but both surfaces. Why there is a difference in the vacuum layers thickness?
8. Line 75: Please explain and give more information about the notation cvff.
9. Line79-81: Please reformulate, the sentence is not clear.
10. Line 93: The definitions of the terms NVT and NVE are lacking.
11. Fig: 1The x y z direction should be presented in fig1
12. Line 96-97: Please reformulate, it is unclear.
13. Line 106-114: You are talking about capillary absorption or capillary adsorption. Please clarify and homogenize.
14. The term models used to describe four different conditions is confusing. Please change it through the manuscript.
15. Last paragraph, p3, It is interesting to calculate the discussed angle and to plot it according to the concentration.
16. L 120, Please reformulate to be clearer: The symbol Ow … the symbol Si.
17. L 122: what is the interest of the statement: reaches the tip at 1500 ps ? More time means more height!
18. Please use the capital letters for H2O in fig 3
19. In fig 3, how do you explain the fastest penetration at 0.6 mol (Ow and Si) compared to 0.3 and 0.9 mol?
20. In fig 3 b, how do you explain the instabilities observed at the first 300 Ps for the three Si curves?
21. Line 148, replace “,” by “.” Before In the model.
22. In fig 4, 12 and 13, please add the title for the color bars and add the unities for the axes.
23. In fig 6, please correct the symbol from His to His in the figure legend.
24. Line 200, the definition of the operators <> || is missing and the police should be unified
25. Line 203, Please homogenize the symbols MSD(t) and D(t) with the previous equation and enumerate the equations.
26. Line 207: what is the unity of the presented values of D? These values are consistent with literature?
27. Line 208: Please correct to: is increased.
28. In fig 7 (b), how do you explain the observed upshift for 0.9 mol curve?
29. Table 1, the unity is missing.
Author Response
Please see the attachment.
Author Response File: Author Response.docx
Round 2
Reviewer 2 Report
The suggestions have been considered. The manuscript is publishable under its recent version.
