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Updated: Jun 8, 2025

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway
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Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway

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通过非平衡分子动力学和密度函数理论探索石墨电极中的离子相互作用

Ding Shen1, ZhaoQi Ren1, Shuang Wei1

  • 1College of Material Science and Engineering, Liaoning Technical University, Fuxin 123000, China. shending028@163.com.

Physical chemistry chemical physics : PCCP
|November 6, 2024
PubMed
概括

选择正确的电位函数是模拟石墨中离子行为的关键. 这项研究发现,AIREBO和Tersoff潜能准确地模拟了不同的离子排列,有助于电池设计.

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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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