We present a molecular dynamics simulation study achieved on two‐dimensional (2D) Ti₃C₂T_x MXenes in the ionic liquid 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM]⁺[TFSI]⁻) electrolyte. Our simulations reproduce the different patterns of volumetric change observed experimentally for both the negative and positive electrodes. The analysis of ionic fluxes and structure rearrangements in the 2D material provide an atomic scale insight into the charge and discharge processes in the layer pore and confirm the existence of two different charge‐storage mechanisms at the negative and positive electrodes. The ionic number variation and the structure rearrangement contribute to the dynamic volumetric changes of both electrodes: negative electrode expansion and positive electrode contraction.

中文翻译：

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跟踪离子重排并解释二维金属碳化物超级电容器中的动态体积变化：分子动力学模拟研究

我们目前的二维（2D）的Ti实现了分子动力学模拟研究₃ c ^ ₂ Ť _X在离子液体1-乙基-3-甲基咪唑双（三氟甲基磺酰）亚胺MXenes（[EMIM] ⁺ [TFSI] ^-）电解质。我们的模拟重现了通过实验观察到的负极和正极的体积变化的不同模式。二维材料中离子通量和结构重排的分析提供了原子尺度的洞察力，可洞悉层孔中的充电和放电过程，并确定了在负极和正极存在两种不同的电荷存储机制。离子数变化和结构重排有助于两个电极的动态体积变化：负电极膨胀和正电极收缩。