Identification of molecular cluster evaporation rates, cluster formation enthalpies and entropies by Monte Carlo method

Shcherbacheva, Anna; Balehowsky, Tracey; Kubečka, Jakub; Olenius, Tinja; Helin, Tapio; Haario, Heikki; Laine, Marko; Kurtén, Theo; Vehkamäki, Hanna

doi:https://doi.org/10.5194/acp-20-15867-2020

Articles | Volume 20, issue 24

https://doi.org/10.5194/acp-20-15867-2020

© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/acp-20-15867-2020

© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 20, issue 24

Research article

|

21 Dec 2020

Research article |

| 21 Dec 2020

Identification of molecular cluster evaporation rates, cluster formation enthalpies and entropies by Monte Carlo method

Anna Shcherbacheva, Tracey Balehowsky, Jakub Kubečka, Tinja Olenius, Tapio Helin, Heikki Haario, Marko Laine, Theo Kurtén, and Hanna Vehkamäki

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Final revised paper (published on 21 Dec 2020)
Preprint (discussion started on 04 May 2020)

Interactive discussion

Status: closed

AC: Author comment | RC: Referee comment | SC: Short comment | EC: Editor comment

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RC1: 'Comments', Anonymous Referee #2, 26 May 2020
- AC1: 'Response to discussion-stage referee comments for the paper "Identification of molecular cluster evaporation rates, enthalpies and entropies by Monte Carlo method', Anna Shcherbacheva, 27 Jun 2020
- AC2: 'Response to discussion-stage referee comments for the paper "Identification of molecular cluster evaporation rates, enthalpies and entropies by Monte Carlo method"', Anna Shcherbacheva, 27 Jun 2020
RC2: 'referee's comments', Anonymous Referee #1, 26 May 2020
- AC3: 'Response to discussion-stage referee comments for the paper "Identification of molecular cluster evaporation rates, enthalpies and entropies by Monte Carlo method"', Anna Shcherbacheva, 27 Jun 2020

Peer-review completion

AR: Author's response | RR: Referee report | ED: Editor decision

AR by Lorena Grabowski on behalf of the Authors (25 Jul 2020) Author's response

ED: Referee Nomination & Report Request started (28 Jul 2020) by Fangqun Yu

RR by Anonymous Referee #1 (04 Aug 2020)

Suggestions for revision or reasons for rejection

Like the way the authors wrote the paper in a casual way, they seem to respond to the referees’ comments in a similar way. It is hard to follow the response letter. There are so many errors, especially what were written in the letter are not the same as those in the revision. Although the authors addressed most of the comments and improvement has indeed seen in the revision, the authors will still need more efforts to improve the quality and the readability of the manuscript. There are still lot of errors/typos and those are really surprising. Below are some issues that need to be resolved before the paper can be publishable in ACP.
1. Section 2 is still hard to understand, although it is greatly improved after the revision. In addition, it is very lengthy and redundant. Would it be shortened to make it concise? Some of technical descriptions in my opinion can be moved to the Appendix or supplementary. In addition, the authors use a lot of very short paragraphs and the paper looks like a boring novel. Also, some languages used here are really awkward, given below are some examples:
1) Line 108, by the following method. You really mean by the following procedures or steps, right?
2) Line 118-119, what do you mean “each simulation was initialized with … and no sulphuric acid”? You mean “without sulphuric acid”?
3) Line 122, what is “our particle system”? In particular, what is “particle” here?
4) Line 124, for time values less than the time at which…, do you mean “for time values before the system has attained the steady state”?
5) Line 126-127, “with time resolution comprising 1.5 minutes”, do you mean “with a time interval of 1.5 minutes”?
6) Line 129, would it be “first…second”?
7) Line 132, reached not reached to and the sentence “The measure of how close …”is so complicated and awkward. Would it be modified for the sake of readers’ benefit?
8) Line 228-229, please rearrange the sentence.

It is strongly recommended that this section should be completely rewritten.

2. The Results and Discussion section looks better than section 2. However, there are still some improvements need to be made. A lot of sentences are quite redundant and need to be modified for conciseness. For example, Line 293, adding “(Table 2) after concentrations will serve the purpose; you don’t need to say listed earlier in Table 1, “(Table 1) will be the same. Line 295, “the steady-state” steady-state here I believe is adjective. There are several throughout the manuscript. Line 300, An example of one of, is it necessary to include “one of” here?
3. The ideas and the results are very interesting and the paper can benefit the community but the way the authors represent do really discouragement and the manuscript needs to be substantially improved in the next revision.

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ED: Reconsider after major revisions (05 Aug 2020) by Fangqun Yu

AR by Anna Shcherbacheva on behalf of the Authors (09 Sep 2020) Author's response Manuscript

ED: Referee Nomination & Report Request started (24 Sep 2020) by Fangqun Yu

RR by Anonymous Referee #1 (06 Oct 2020)

ED: Publish subject to minor revisions (review by editor) (07 Oct 2020) by Fangqun Yu

AR by Anna Shcherbacheva on behalf of the Authors (14 Oct 2020) Author's response Manuscript

ED: Publish as is (18 Oct 2020) by Fangqun Yu

Short summary

Atmospheric new particle formation and cluster growth to aerosol particles is an important field of research, in particular due to the climate change phenomenon. Evaporation rates are very difficult to account for but they are important to explain the formation and growth of particles. Different quantum chemistry (QC) methods produce substantially different values for the evaporation rates. We propose a novel approach for inferring evaporation rates of clusters from available measurements.