شبيه سازي ديناميك مولكولي نقش جداكننده كاليگزارن در فرآيند انتقال يون ليتيوم در باتري يون ‌ليتيوم

Lithium-ion batteries (LIBs) are considered one of the most important energy storage systems in various electronic devices. Safety concerns are significant obstacles that limit the application of lithium batteries on a large scale. Therefore, development of materials with high thermal stability an‎d intrinsic safety for the various components constituting lithium-ion batteries (cathode, anode, electrolyte, an‎d separator) is the ultimate solution to improve the safety of these batteries. Separator is an important component of lithium batteries, an‎d therfore, their characteristics play critical role in achieving optimal performance an‎d intrinsic safety of lithium-ion batteries. For the selec‎tion of a suitable separator, characteristics including chemical an‎d electrochemical stabilities, wettability, mechanical properties, thickness, permeability, pore size an‎d porosity, geometric (dimensional) stability, thermal stability, an‎d ability for interruption of the uncontrolled ionic current (shutdown) should be considered. In this study, using molecular dynamics simulation, possibility of using calix[4]quinone(CQ4) as a separator in lithium-ion batteries has been investigated. A network of CQ4 has been designed as the separator, an‎d its effect on the migration of lithium ions has been investigated at two temperatures of 300 an‎d 400 K. The simulations showed that the C4Q separator is a suitable separator for lithium-ion batteries since it does not allow transfer of the solvent molecules an‎d PF6- ions, while only Li+ ions have are allowed to selec‎tively transfer through it. Also, the C4Q separator can act as a physical barrier in the transfer of ions by reducing the transfer rate of the lithium ions, an‎d thus increases the stability of the system, an‎d prevents the battery from fast overheating. In addition, this C4Q separator does not interfere with the charging process, although reducing the overall charging rate.

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