PONE-D-24-53065Parameters Estimation of Gas Capture Through Mixed Matrix Membrane (MMM) with CFDPLOS ONE

Dear Dr. Abdulabbas,

Thank you for submitting your manuscript to PLOS ONE. After careful consideration, we feel that it has merit but does not fully meet PLOS ONE’s publication criteria as it currently stands. Therefore, we invite you to submit a revised version of the manuscript that addresses the points raised during the review process.

Please submit your revised manuscript by Feb 09 2025 11:59PM. If you will need more time than this to complete your revisions, please reply to this message or contact the journal office at plosone@plos.org . When you're ready to submit your revision, log on to https://www.editorialmanager.com/pone/ and select the 'Submissions Needing Revision' folder to locate your manuscript file.

Please include the following items when submitting your revised manuscript:

• A rebuttal letter that responds to each point raised by the academic editor and reviewer(s). You should upload this letter as a separate file labeled 'Response to Reviewers'.
• A marked-up copy of your manuscript that highlights changes made to the original version. You should upload this as a separate file labeled 'Revised Manuscript with Track Changes'.
• An unmarked version of your revised paper without tracked changes. You should upload this as a separate file labeled 'Manuscript'.

If you would like to make changes to your financial disclosure, please include your updated statement in your cover letter. Guidelines for resubmitting your figure files are available below the reviewer comments at the end of this letter.

If applicable, we recommend that you deposit your laboratory protocols in protocols.io to enhance the reproducibility of your results. Protocols.io assigns your protocol its own identifier (DOI) so that it can be cited independently in the future. For instructions see: https://journals.plos.org/plosone/s/submission-guidelines#loc-laboratory-protocols . Additionally, PLOS ONE offers an option for publishing peer-reviewed Lab Protocol articles, which describe protocols hosted on protocols.io. Read more information on sharing protocols at https://plos.org/protocols?utm_medium=editorial-email&utm_source=authorletters&utm_campaign=protocols .

We look forward to receiving your revised manuscript.

Kind regards,

Rizwan Nasir, PhD Chemical Engineering

Academic Editor

PLOS ONE

Journal requirements:

When submitting your revision, we need you to address these additional requirements.

1. Please ensure that your manuscript meets PLOS ONE's style requirements, including those for file naming. The PLOS ONE style templates can be found at

https://journals.plos.org/plosone/s/file?id=wjVg/PLOSOne_formatting_sample_main_body.pdf and

https://journals.plos.org/plosone/s/file?id=ba62/PLOSOne_formatting_sample_title_authors_affiliations.pdf

2. Please note that PLOS ONE has specific guidelines on code sharing for submissions in which author-generated code underpins the findings in the manuscript. In these cases, we expect all author-generated code to be made available without restrictions upon publication of the work. Please review our guidelines at https://journals.plos.org/plosone/s/materials-and-software-sharing#loc-sharing-code and ensure that your code is shared in a way that follows best practice and facilitates reproducibility and reuse.

3. We note that you have indicated that there are restrictions to data sharing for this study. PLOS only allows data to be available upon request if there are legal or ethical restrictions on sharing data publicly. For more information on unacceptable data access restrictions, please see http://journals.plos.org/plosone/s/data-availability#loc-unacceptable-data-access-restrictions.

Before we proceed with your manuscript, please address the following prompts:

a) If there are ethical or legal restrictions on sharing a de-identified data set, please explain them in detail (e.g., data contain potentially identifying or sensitive patient information, data are owned by a third-party organization, etc.) and who has imposed them (e.g., a Research Ethics Committee or Institutional Review Board, etc.). Please also provide contact information for a data access committee, ethics committee, or other institutional body to which data requests may be sent.

b) If there are no restrictions, please upload the minimal anonymized data set necessary to replicate your study findings to a stable, public repository and provide us with the relevant URLs, DOIs, or accession numbers. For a list of recommended repositories, please see

https://journals.plos.org/plosone/s/recommended-repositories. You also have the option of uploading the data as Supporting Information files, but we would recommend depositing data directly to a data repository if possible.

We will update your Data Availability statement on your behalf to reflect the information you provide.

Additional Editor Comments:

The reviewers have suggested that the authors better highlight the novelty of their work. In the revised manuscript, the authors should focus on what makes their study unique and how it contributes to the field.

[Note: HTML markup is below. Please do not edit.]

Reviewers' comments:

Reviewer's Responses to Questions

Comments to the Author

1. Is the manuscript technically sound, and do the data support the conclusions?

The manuscript must describe a technically sound piece of scientific research with data that supports the conclusions. Experiments must have been conducted rigorously, with appropriate controls, replication, and sample sizes. The conclusions must be drawn appropriately based on the data presented.

Reviewer #1: Yes

Reviewer #2: Yes

**********

2. Has the statistical analysis been performed appropriately and rigorously?

Reviewer #1: Yes

Reviewer #2: Yes

**********

3. Have the authors made all data underlying the findings in their manuscript fully available?

The PLOS Data policy requires authors to make all data underlying the findings described in their manuscript fully available without restriction, with rare exception (please refer to the Data Availability Statement in the manuscript PDF file). The data should be provided as part of the manuscript or its supporting information, or deposited to a public repository. For example, in addition to summary statistics, the data points behind means, medians and variance measures should be available. If there are restrictions on publicly sharing data—e.g. participant privacy or use of data from a third party—those must be specified.

Reviewer #1: Yes

Reviewer #2: No

**********

4. Is the manuscript presented in an intelligible fashion and written in standard English?

PLOS ONE does not copyedit accepted manuscripts, so the language in submitted articles must be clear, correct, and unambiguous. Any typographical or grammatical errors should be corrected at revision, so please note any specific errors here.

Reviewer #1: Yes

Reviewer #2: Yes

**********

5. Review Comments to the Author

Please use the space provided to explain your answers to the questions above. You may also include additional comments for the author, including concerns about dual publication, research ethics, or publication ethics. (Please upload your review as an attachment if it exceeds 20,000 characters)

Reviewer #1: This paper is well-written. Just need to add some information.

(1) The authors should expand the Introduction section to better identify research gaps in current literature and emphasize the significance of this work.

(2) Please specify the software versions used in this study (e.g., MATLAB Academic 2023 or other relevant software).

(3) Please provide more detailed information about the Artificial Neural Network (ANN) implementation, including:

• The dataset distribution (specify the number of samples used for training and validation)

• The network architecture (detail the number and configuration of layers)

(4) Enhance the Results and Discussion section by incorporating more references to relevant literature and comparing your findings with previous studies.

Reviewer #2: Summary of the Manuscript:

The manuscript titled "Parameters Estimation of Gas Capture Through Mixed Matrix Membrane (MMM) with CFD" investigates the potential of mixed matrix membranes (MMM) to capture carbon dioxide (CO₂) from natural gas using computational fluid dynamics (CFD). A 3D model was developed using COMSOL 6.1, combined with MATLAB's artificial neural network (ANN), to estimate critical parameters such as permeance and diffusion coefficients. The authors evaluated the impact of operating parameters such as feed pressure, temperature, and CO₂ concentration on the membrane’s performance. The work concludes that CFD modeling provides accurate predictions of gas separation performance for MMMs, while temperature exhibited minimal influence on separation efficiency.

Recommendation

The manuscript presents an important contribution to gas separation technologies, showcasing the integration of CFD and ANN in parameter estimation for MMMs. However, revisions are required to enhance the depth of analysis, methodological clarity, and overall presentation. I recommend major revisions to address the highlighted issues and improve the scientific rigor of the paper.

My comments are the following:

1. Expand on Novelty and Relevance: While the manuscript presents an innovative approach, the introduction could elaborate further on recent advancements in CO₂ capture using MMMs. Highlighting the novelty and the significance of the CFD-ANN integration would strengthen the impact of the study.

2. Enhance Methodological Clarity: Although the methods section mentions geometric models and computational tools, the description is somewhat brief. It is recommended to:

2.1 Provide more detail on the construction of the geometrical model used in the simulations.

2.2 Explain the rationale for selecting COMSOL 6.1 and MATLAB’s ANN for parameter estimation, particularly the advantages these tools offer over alternatives.

3. Validation and Comparative Analysis: The manuscript validates its model against one prior study, which limits confidence in the model's robustness. To address this:

3.1 Include comparisons with experimental or additional literature data to confirm the model’s reliability.

3.2 Provide a comparative analysis of MMM performance against other CO₂ capture methods (e.g., chemical absorption or alternative membranes). Tables or charts could enhance the clarity of these comparisons.

4. Analysis of Temperature Effects: The results section notes that temperature has minimal impact on separation performance, but the discussion is limited. A deeper analysis of how solubility and diffusivity counteract at varying temperatures would be beneficial.

5. Quantitative Metrics: The paper evaluates permeance and diffusion coefficients but lacks a broader context. Discuss how these metrics translate to industrial applicability, operational efficiency, and cost-effectiveness.

6. Expand Future Directions: The conclusion briefly mentions potential future work. To provide clearer guidance for subsequent studies, consider:

6.1 Identifying specific challenges for scaling up the MMM technology.

6.2 Suggesting experimental validations or additional computational studies for further refinement.

7. Ethics and Data Transparency: The manuscript does not mention ethical considerations or data availability. Even if ethics approvals are not required, this should be explicitly stated. Additionally, ensure all data complies with PLOS’s open data policy.

Minor Comments to follow to Enhance the Manuscript Overall Structure:

1- Correct typographical issues such as "Simlution" in Section 4.1 and ensure consistent use of terminology throughout the manuscript.

2- Improve figure captions to provide standalone clarity, including explanations for abbreviations and key observations.

3- Specify units for all parameters in equations to enhance reader comprehension.

4- Clarify ambiguous statements such as "precise parameter estimates" by providing accuracy thresholds or numerical ranges.

5- Include the rationale behind the chosen experimental conditions (e.g., pressure and CO₂ concentration) in the methodology.

6- Provide interpretations of figures directly in captions to help readers quickly grasp their significance.

**********

6. PLOS authors have the option to publish the peer review history of their article (what does this mean? ). If published, this will include your full peer review and any attached files.

If you choose “no”, your identity will remain anonymous but your review may still be made public.

Do you want your identity to be public for this peer review? For information about this choice, including consent withdrawal, please see our Privacy Policy .

Reviewer #1: Yes:  Jingxian An

Reviewer #2: Yes:  Ms.Asma Alzarooni

**********

[NOTE: If reviewer comments were submitted as an attachment file, they will be attached to this email and accessible via the submission site. Please log into your account, locate the manuscript record, and check for the action link "View Attachments". If this link does not appear, there are no attachment files.]

While revising your submission, please upload your figure files to the Preflight Analysis and Conversion Engine (PACE) digital diagnostic tool, https://pacev2.apexcovantage.com/ . PACE helps ensure that figures meet PLOS requirements. To use PACE, you must first register as a user. Registration is free. Then, login and navigate to the UPLOAD tab, where you will find detailed instructions on how to use the tool. If you encounter any issues or have any questions when using PACE, please email PLOS at figures@plos.org . Please note that Supporting Information files do not need this step.

PONE-D-24-53065R1Parameters Estimation of Gas Capture Through Mixed Matrix Membrane (MMM) with CFDPLOS ONE

Dear Dr. Abdulabbas,

Thank you for submitting your manuscript to PLOS ONE. After careful consideration, we feel that it has merit but does not fully meet PLOS ONE’s publication criteria as it currently stands. Therefore, we invite you to submit a revised version of the manuscript that addresses the points raised during the review process.

• In the abstract, authors should give a numerical value or percentage instead of precise parameter estimates.
• The second-to-last paragraph of the introduction section needs a well-cited reference.
• The formatting of the table needs to be checked. For example, in Table 9, there are no borders.
• There are spacing issues between text and reference numbers

Please submit your revised manuscript by Apr 26 2025 11:59PM. If you will need more time than this to complete your revisions, please reply to this message or contact the journal office at plosone@plos.org . When you're ready to submit your revision, log on to https://www.editorialmanager.com/pone/ and select the 'Submissions Needing Revision' folder to locate your manuscript file.

Please include the following items when submitting your revised manuscript:

• A rebuttal letter that responds to each point raised by the academic editor and reviewer(s). You should upload this letter as a separate file labeled 'Response to Reviewers'.
• A marked-up copy of your manuscript that highlights changes made to the original version. You should upload this as a separate file labeled 'Revised Manuscript with Track Changes'.
• An unmarked version of your revised paper without tracked changes. You should upload this as a separate file labeled 'Manuscript'.

If you would like to make changes to your financial disclosure, please include your updated statement in your cover letter. Guidelines for resubmitting your figure files are available below the reviewer comments at the end of this letter.

If applicable, we recommend that you deposit your laboratory protocols in protocols.io to enhance the reproducibility of your results. Protocols.io assigns your protocol its own identifier (DOI) so that it can be cited independently in the future. For instructions see: https://journals.plos.org/plosone/s/submission-guidelines#loc-laboratory-protocols . Additionally, PLOS ONE offers an option for publishing peer-reviewed Lab Protocol articles, which describe protocols hosted on protocols.io. Read more information on sharing protocols at https://plos.org/protocols?utm_medium=editorial-email&utm_source=authorletters&utm_campaign=protocols .

We look forward to receiving your revised manuscript.

Kind regards,

Rizwan Nasir, PhD Chemical Engineering

Academic Editor

PLOS ONE

Journal Requirements:

Please review your reference list to ensure that it is complete and correct. If you have cited papers that have been retracted, please include the rationale for doing so in the manuscript text, or remove these references and replace them with relevant current references. Any changes to the reference list should be mentioned in the rebuttal letter that accompanies your revised manuscript. If you need to cite a retracted article, indicate the article’s retracted status in the References list and also include a citation and full reference for the retraction notice.

Additional Editor Comments:

1. In the abstract, authors should give a numerical value or percentage instead of precise parameter estimates.

2. The second-to-last paragraph of the introduction section needs a well-cited reference.

3. The formatting of the table needs to be checked. For example, in Table 9, there are no borders.

4. There are spacing issues between text and reference numbers.

[Note: HTML markup is below. Please do not edit.]

[NOTE: If reviewer comments were submitted as an attachment file, they will be attached to this email and accessible via the submission site. Please log into your account, locate the manuscript record, and check for the action link "View Attachments". If this link does not appear, there are no attachment files.]

While revising your submission, please upload your figure files to the Preflight Analysis and Conversion Engine (PACE) digital diagnostic tool, https://pacev2.apexcovantage.com/ . PACE helps ensure that figures meet PLOS requirements. To use PACE, you must first register as a user. Registration is free. Then, login and navigate to the UPLOAD tab, where you will find detailed instructions on how to use the tool. If you encounter any issues or have any questions when using PACE, please email PLOS at figures@plos.org . Please note that Supporting Information files do not need this step.

Parameters Estimation of Gas Capture Through Mixed Matrix Membrane (MMM) with CFD

PONE-D-24-53065R2

Dear Dr. Abdulabbas,

We’re pleased to inform you that your manuscript has been judged scientifically suitable for publication and will be formally accepted for publication once it meets all outstanding technical requirements.

Within one week, you’ll receive an e-mail detailing the required amendments. When these have been addressed, you’ll receive a formal acceptance letter and your manuscript will be scheduled for publication.

An invoice will be generated when your article is formally accepted. Please note, if your institution has a publishing partnership with PLOS and your article meets the relevant criteria, all or part of your publication costs will be covered. Please make sure your user information is up-to-date by logging into Editorial Manager at Editorial Manager®  and clicking the ‘Update My Information' link at the top of the page. If you have any questions relating to publication charges, please contact our Author Billing department directly at authorbilling@plos.org.

If your institution or institutions have a press office, please notify them about your upcoming paper to help maximize its impact. If they’ll be preparing press materials, please inform our press team as soon as possible -- no later than 48 hours after receiving the formal acceptance. Your manuscript will remain under strict press embargo until 2 pm Eastern Time on the date of publication. For more information, please contact onepress@plos.org.

Kind regards,

Rizwan Nasir, PhD Chemical Engineering

Academic Editor

PLOS ONE

Additional Editor Comments (optional):

The authors addressed all the raised comments satisfactorily. The manuscript can be accepted for publication after final an editorial check.

Reviewers' comments: