چكيده لاتين
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.
