| Molecular dynamics simulation study on polymeric proton exchange membranes fuel cells |
| کد مقاله : 1092-17THECSI |
| نویسندگان |
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امیرحسین فرحی * دانشکده مهندسی شیمی، نفت و گاز |
| چکیده مقاله |
| Proton exchange membrane fuel cell (PEMFC) are promising to become the next generation of energy conversion devices that are efficient, lightweight, and have clean emissions and used extensively to convert chemical energy of hydrogen fuel to electricity. In these cells, a hydrated polymer membrane acts as an electrolyte layer through which protons travel [1]. In addition, Due to the complex nature of the membranes used, the optimization of fuel cell performance is a difficult task and relies on a number of factors. The molecular dynamics (MD) is a particularly powerful tool for studying PEMFCs, as it provides the computational efficiency to study length and time scales relevant to these systems[1]. The results presented demonstrate the role of number of chains and monomers, water content (λ), forcefields and methods. After all, It should be noted the importance of the interaction between hydronium and the charged side chains and effect of morphology on the performance of PEMFC. As a conclusion, MD results of density and solubility parameter of these simulations confirm that the molecular dynamics simulation is a good and reliable method to investigate the effect that molecular structure of polymer chain and water concentration have on transportation of proton. |
| کلیدواژه ها |
| Molecular dynamics simulation, Proton exchange membrane Fuel cell, Poly ether ether ketone |
| وضعیت: چکیده برای ارائه شفاهی پذیرفته شده است |