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Your revised manuscript was reviewed again by the original referees. The referees are satisfied that you have addressed their comments and queries and recommend your submission for publication. I am happy that your manuscript is now ready for publication.
Clear
Improved
Better statistics now.
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Based on my previous review with several suggestions to the authors I can say that all of them have been taken into account, in consequence, to my opinion the manuscript has improved greatly and objections have been covered and properly discussed. Therefoire, I recommend poblication of the manuscript in its present form
The reviewers have highlighted a number of points that should be addressed in order to improve the scientific rigour and readability/clarity of your manuscript. Please provide a suitably revised manuscript and/or a reasoned rebuttal on points you disagree with the reviewers.
This manuscript aimed to further understand the role of non-covalent interactions between the oligo-lignol and cellulose to the enhanced mechanical properties of lignocellulose complexes and claimed that the C-H---O hydrogen bonds promoted the oligo-lignol adhesion to cellulose.
The approach on connecting the interaction analysis and mechanical properties is interesting and provided useful insight for further design of adhesive formulation.
However, the lack of statistical significance and the connection between macroscopic and microscopic scales can be the concerns.
Oligo-lignol can develop many possible conformations to be adsorbed on the cellulose crystal. Therefore, at least one more adhesion mode with alternative oligo-lignol conformations are needed for each complex type. That would provide at least 8 data points in the regression analysis in Figs 8-11 and would improve the reliability of the result.
Another point to be discussed is that the macroscopic Young’s modulus depends on many other factors, e.g. morphology. Therefore, some evidence should be provided so that only microscopic interactions can ‘roughly’ be the important factor for the improved macroscopic Young’s modulus.
Microscopic Young’s modulus (or other quantity related to total force or potential energy between oligo-lignol and cellulose) should be calculated in silico to further prove the correlation between calculation results and the experimental values and to directly address the effects of molecular interactions from the model.
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Unveiling causal relationship between non-covalent
interactions and evaluated Young’s modulus within
oligolignols-cellulose complexes
by P. Lopez Albarran, R. Herrera-Bucio, A. Pizzi, J. A. Sanchez-Badillo, M. Gallo, R. Hernández-Esparza , J. Garza
In this work, authors propose an atomistic analysis to investigate the role of the molecular structures
of oligolignols in the adhesion properties of lignin-based formulations, as determined by
Young modulus.
We believe that this type of study provides a framework for elucidating oligolignols or lignin
substructures within lignin-adhesive formulations that augment cellulose adhesion. Besides, the
present study can contribute to delineating the interactions between lignin components and
cellulose.
the aim of the atudy is to stablish a foundation for designing and
developing adhesive formulations for lignocellulosic materials by gaining insight into their
fundamental molecular interactions with a cellulose .G surface.
I can distinguish two main contributions of the study:
(1) no previous theoretical reports have employing reactive molecular dynamics in conjunction with NCI-AIM methodologies to elucidate the interaction between oligolignols and cellulose. This research
represents a key step towards the development of new and eco-friendly adhesive formulations for
wood.
(2) this type of study provides a framework for elucidating oligolignols or lignin
substructures within lignin-adhesive formulations that augment cellulose adhesion. Besides, the
present study can contribute to delineating the interactions between lignin components and
cellulose.
In spite of the above I dont find enough numerical evidence of the following claim: "Signiûcant linear correlations were observed between reported values Young9s modulus and the molecular interactions observed, rendering the inûuence of oligolignol structure on the adhesion phenomenon in our cellulose I³ crystallite model." see below...
There is enough material in the study to warrant its acceptance once the above its clarified along with some other questions I mention below
1. Please provide with better figures:
Figure 5: Mapping of the NCI-AIM surfaces and plot of reduced electron density gradient
(RDG) against ...
Note: gradient isosurfaces overlap with the plots
Note: misprint In the caption .... "Color scale ranging from
<!--[if !msEquation]--> <!--[if !vml]--> <!--[endif]--><!--[endif]--> a.u."
2. Please include and discuss standard deviations on plots in Figures 9 to 11... Some complexes fail
in satisfying linearity, please explain
3. please include a glossary of terms, if possible try a different terminology for the chemical assignment of the complexes
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