鋰電池因其輕重量及高能量密度而被廣泛應用於儲能設備中。膠態電解質(GPE)組成的鋰電池在抗燃性以及機械性質方面優於液態電解質，並表現出良好的導離度。最近研究指出聚丙烯腈-丙烯酸甲酯共聚物(PAN-co-MA)和聚乙二醇(PEO)摻入液態電解質後製備現址成膠的膠態電解質表現優良；而鋰鹽成分和PEO的量會影響成膠速度與機械特性。在此我們結合全原子分子模擬(AA-MD)和耗散粒子動力學模擬(DPD)探討此類型膠態電解質的成膠機制，以及各組成對其結構、機械、和離子傳遞特性之影響。AA-MD結果顯示，液態電解質中陰離子會與溶劑競爭吸引Li+，影響Li+的配位環境。其中，TFSI-對Li+的作用力雖然較{mathrm{ClO}}_mathrm{4}^mathrm{-}弱，但所形成的配位結構最穩定，且滯留時間最長，其特性增加了機械強度。而GPE系統中，PEO因其鏈段較具彈性，可包覆鋰離子形成穩定配位結構，進而增加鋰鹽解離度；而不同的鋰鹽則會影響PEO與鋰離子的配位結構，進而影響成膠過程。在DPD模擬中，為建構合理的GPE模型，經評估三種計算弗洛里-哈金斯(Flory-Huggins)理論作用參數的方法後，本研究採用無限稀釋活性係數法(IDAC)計算各成分之間的作用力，並運用莫氏勢能(Morse potential)來描述鋰離子的躍遷傳遞行為，以及鋰離子的配位結構。DPD模擬結果顯示，足量的PEO會誘發高分子形成網狀結構，進而增加GPE的機械強度，而PEO末端氫氧基所形成的氫鍵，對於成膠交聯過程也有重要的影響。而提升PEO含量，會使網狀結構有寬敞的傳遞通道，增加溶劑流動與離子傳遞。然而過多的PEO會增加Li+與高分子的配位，進而降低Li+的移動性，故Li+並非與通道尺寸完全正相關。綜合分析顯示，在4% - 8%的PEO含量下，鋰離子在GPE的傳導介質和孔洞性質的影響下，有最佳的傳遞特性。本研究運用多尺度模擬探討現址成膠型GPE的成膠機制跟鋰離子傳遞機制，其結果可為往後新穎的膠態電解質設計提供重要的參考依據。

Lithium-ion batteries (LIBs) are one of the most widely applied energy storage devices for their lightweights and high energy density. In LIBs, gel polymer electrolyte (GPE) has the advantages over conventional liquid electrolyte (LE) with improved combustion retardation and mechanical properties while maintaining high ionic conductivity. A recent study showed that a novel on-site coagulated GPE fabricated via mixing poly (acrylonitrile-co-methyl acrylate) (PAN-co-MA) and polyethylene oxide (PEO) within LE displayed excellent LIB performance. In this type of GPE, the lithium salts and the amount of PEO greatly affect the gelation time. Here, we applied all-atom molecular dynamics (AA-MD) combined with dissipative particle dynamics (DPD) to examine the gelation mechanisms of GPE, and the effects of lithium salts and polymer composition on the structural, mechanical, and ionic transport properties of GPE. The AA-MD results showed that anions compete with solvent to interact with Li+, affecting the coordination environment of Li+ within LE. Particularly, {mathrm{TFSI}}^mathrm{-} can form the most stable coordination complex with Li+ with the long residence time despite of its weaker Li+ attraction compared with {mathrm{ClO}}_mathrm{4}^mathrm{-}, leading to an increased mechanical strength. Within GPE, PEO can bend and wrap around Li+ to form stable coordination complexes, resulting in increased lithium salts dissociation; variation of lithium salts affects the Li+-PEO coordination and thus the gelation process. For DPD simulation, after comparing three different methods to evaluate the Flory-Higgins parameters among GPE components, we utilized infinite dilution activity coefficient (IDAC) to calculate the DPD repulsive parameters. Additionally, morse potentials were introduced in DPD model to describe the Li+ hopping transport and Li+ coordination. The DPD results demonstrate that sufficient PEO induces the polymer network morphology and increases the mechanical strength of GPE. Terminal attraction by PEO terminal hydroxy groups also plays important roles on cross-linking during the gelation process. Increasing PEO amounts induces the formations of more spacious channel among GPE network, increasing solvent mobility and ion transport. Yet, high amount of PEO also increases the coordination between Li+ and polymers, reducing the Li+ mobility. Hence, Li+ mobility is not always correlated with the network channel size. Combined analyses show that, with 4% - 8%PEO, Li+ exhibit the best ionic transport properties under the effects of conductive medium and structural porosity. The gelation and Li+ transport mechanisms within the on-site coagulated GPE unveiled by multi-scale simulation provide important insights into the future designs and production of novel GPE.

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