Molecular dynamics method to investigate the effect of variable electric field on the first charge of Li-Ion Nanobattery with carbon anode

Li Liang, Annunziata D'Orazio,S. Mohammad Sajadi,Arash Karimipour

MOLECULAR PHYSICS(2024)

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摘要
Lithium-ion batteries are popular in the market due to their ability to charge and many applications in life. In these rechargeable batteries, Lithium ions move from the positive electrode to the negative electrode during charging and in the opposite direction during discharge. In the present research, the effect of external electric field amplitude (EEFA) with different ratios of 0.1, 0.2, 0.3, and 0.5 V/& Aring; on the Li-ion-C-anode nanobattery was investigated by molecular dynamics (MD), and the effect of EEFA (0.1-0.5 V/& Aring;) on the Mean squared displacement (MSD) was checked. It is concluded that for the Li-Li pair, the NN distance presents a slight tendency to decrease. Moreover, with the increase in the intensity of the EEFA, the number of mobile lithium ions increased from 60 to 183. Numerically, with increasing EEFA from 0.1-0.2, 0.3, and 0.5 V/& Aring;, the MSD of lithium increased from 38.28-59.22, 89.91, and 113.04 nm(2). This behaviour indicated that the lithiation of the carbon is occurring and that the lithium ions can diffuse through the carbon structure by breaking C-C bonds and forming a LiC alloy wall.
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关键词
Molecular dynamics simulation,Lithium-ion batteries,EEF amplitude,mean squared displacement
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