Why did the authors decide to use simulation to predict the function of the MOF and not rely only on experimental measurements?
A new category of nanomaterials is Metal-Organic Frameworks (MOFs) commonly studied in a range of chemical applications e.g. gas storage, sensing, separation, etc. The role of molecular modeling and simulation in allowing an established MOF to be increasingly detected by means of a high-performance computational screening with the desired adsorption effect (e.g. maximum methane capacity).The basic concept, embodied in the Materials Project, is to compute the adsorption of the output of any existing MOF structure to list experimental synthesis and testing materials. That's why we need to use simulation to predict the function of the MOF. There are different types of simulation can be used to predict the function of MOF e.g. Monte Carlo, Molecular dynamics, High-throughput computational screening, Genetic algorithms etc.
Why did the authors decide to use simulation to predict the function of the MOF and...
What research question did the authors seek to answer? (Introduction) What methods did the authors use to answer the research question? Be specific. (Methods) What were the primary results of the study? (Results) What conclusions should we draw from the article? What are the implications of the article? (Discussion) https://www.apa.org/pubs/journals/features/lhb-lhb0000140.pdf
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