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Energies
Volume 14
Issue 10
10.3390/en14102916
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Article
Peer-Review Record

Theoretical Study of an Undisclosed Reaction Class: Direct H-Atom Abstraction from Allylic Radicals by Molecular Oxygen

Energies 2021, 14(10), 2916; https://doi.org/10.3390/en14102916
by Yang Li 1,*, Jin Wu 2, Qian Zhao 3, Yingjia Zhang 3 and Zuohua Huang 3
Reviewer 1: Anonymous
Reviewer 2: Anonymous
Energies 2021, 14(10), 2916; https://doi.org/10.3390/en14102916
Submission received: 20 April 2021 / Revised: 28 April 2021 / Accepted: 11 May 2021 / Published: 18 May 2021
(This article belongs to the Special Issue Kinetic Modelling of E-fuels Combustion)

Round 1

Reviewer 1 Report

Abstract: 1,3-butadiene

Pg 3:

So the SPEs are all based on M062X geometries?

Why was this combination CBS-APNO/G3/G4 chosen? Is there a reference?

ZKEs are zero-point corrected electronic energies?

Were all lower frequency modes treated as 1D-HRs? What is 'low'?

What was used to compute eqn 1 and thermochemical properties?

Pg 4 What kind of oxygen? Ground state presumably?

Why do Orca  & Gaussian give different values ca. 4 kcal/mol (!) for identical procedures?

Pg 6

Were different barrier heights used in kinetic solvers?  This would account for the difference in rates or were there other differences in the input files?

Pg 8

Fig 6c needs discussion. Why is the agreement for reactants so terrible?  Given that these are large concentrations and hence easily measurable the wild behaviour is incomprehensible.  The simulation predicts totally different evolution.   It is difficult to see whether such data should be included at all.

References

31, 33, 40, 50 and 51 need correcting

Author Response

Please see the attachment.

Author Response File: Author Response.docx

Reviewer 2 Report

The H abstraction reactions regarding allylic radical + O2 were theoretically investigated. The reaction rate coefficients and thermochemical data were provided using different methods. Some significant difference is observed using different quantum chemistry solvers or kinetic solvers. This is valuable for the kinetic community. The results are further emerged into a mechanism to check its effect. I enjoy reading this paper. I recommend the publication after minor revision. 

1) The energy barrier difference using gaussian and ORCA solvers is resulting from the systematical error? Could the author give some comments in the manuscript. 

2) TST is used to calculate the high-pressure limit rate. It is a litter disappointing to see the large rate deviation using MultiWell and PAPR.  MultiWell software is widely compared with other tools. I am not familiar with PAPR. It would be appreciated if some explanations are given in the manuscript.   

 

Author Response

Please see the attachment.

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