Molecular Simulation Study Based on Adsorption of Gas (CO2,O2,CH4) on Coal
Round 1
Reviewer 1 Report
The authors performed a study on the adsorption characteristics of coking coal to different gases (e.g. CO2, O2, CH4) via coal macromolecule modeling. Based on relevant molecular dynamics simulations, the effects of different temperatures, gas pressures, gas components on coal adsorption capacity were analyzed. However, I am confused with some parts of this paper, and therefore, this manuscript needs some appropriate improvements before publication. The following are some additional comments.
(1) Why CO2, O2, and CH4 were chosen for adsorption studies? What is the correlation of them?
(2) In the methodological part, it is necessary to formulate clearly the assumptions made for applied model, to explain the methodology of numerical modelling and to define the specifics conditions.
(3) The authors mentioned “modeling methods in the reference [25]” was too general, the specific details and descriptions are needed.
(4) The legend of Figure 2 is missed.
(5) In Section 2.2 “Model Optimization”, what is the reason of authors to chose these parameters from different cited references for numerical simulating?
(6) The English writing is not good. Please improve the whole manuscript carefully.
The manuscript is well written and can be read.
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Reviewer 2 Report
The article presents a very detailed and extensive research, in a very clear and well structured description of methods used. Reading the contents, it seems that all information is presented; however, authors report results' analysis in section 3, and then jump into Conclusions in section 5. Authors should check this, and revise the list of contents.
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