Page 66 - Read Online

Page 14 of 21 Guo et al. Energy Mater. 2025, 5, 500041 https://dx.doi.org/10.20517/energymater.2024.214

Figure 10. (A) The overall process to predict potential SEI components. The atomic charge distribution of (B) oxygen and (C) carbon in
pure PEO and on the surface of a Li (100) anode at various stages of Li nucleation. Reproduced with permission from Ref. [25] Copyright
2023, Nature. Lithium dendrite growth model in SPEs with different Young’s modulus: (D) Morphology of lithium dendrite growth. (E)
Stress distribution along the X-axis of the dendrite. (F) Electric field and voltage distribution within the dendrite. Reproduced with
permission from Ref. [98] Copyright 2023, Chinese Physical SOC.

dendrites. Furthermore, they discovered that altering the Young’s modulus of SPE is 19% more effective in
inhibiting lithium dendrite growth than changing the ambient temperature.

Molecular dynamics simulation
MD simulation addresses complex systems at the atomic and molecular levels, and visualizes the dynamic
evolution of these systems over time through the corresponding equations [99-101] . As for LIBs, the cyclic high-
rate charging and discharging processes often generate massive heat, leading to performance degradation
and even thermal runaway, which poses challenges for thermal management. There is an urgent need to
explore the internal heat transfer mechanism of lithium batteries, particularly at the interfaces. Zhao et al.
used MD simulations to study thermal transport between a polyethylene oxide electrolyte and lithium
anode, inserting 2D materials such as silicene, graphene, and germanene at the interface [Figure 11A] .
[102]
Compared to the pristine lithium/SPE interface, the interfacial thermal resistances of lithium/graphene/SPE,
lithium/silicene/SPE, and lithium/germanene/SPE were reduced by 76.05%, 83.89%, and 55.99%,
respectively. The results showed that adding 2D materials with high thermal conductivity reduced
temperature distribution discontinuity [Figure 11B-D]. Since these 2D materials exhibited excellent in-plane
heat transfer capabilities, heat could be uniformly distributed across the plane within a relatively short
period of time, thereby increasing the effective in-plane heat transfer area. In conclusion, they have partially
understood and addressed the heat distribution mechanisms and thermal management problems at the
micro-scale. However, it is necessary to further explore studies aimed at reducing interfacial thermal
resistance at the meso-scale and macro-scale.

Laplace-Fourier transform solution
Many researchers have fully utilized electrochemical and contact mechanics theories to uncover the