论文标题
聚（乙烷氧化物）基于交联聚合物电解质的结构和运输特性 - 分子动力学仿真研究
Structure and transport properties of poly(ethylene oxide) based cross-linked polymer electrolytes -- A Molecular Dynamics Simulations study
论文作者
论文摘要
我们提出了一项广泛的分子动力学（MD）模拟研究，该研究基于聚（PEO）的密集交联聚合物，重点关注结构性能以及锂盐存在下的系统动力学。通过对短PEO链的网络的实验发现，我们采用了LITFSI（锂Bis（Trifluoromethanesulfonyl）Imide）和Lidfob（lithium difluoro（oxoxalato）bater）的组合。最近，已经表明，这种多盐系统的表现优于经典单盐系统（Shaji等人，储能材料，2022，44，263）。为了分析微观场景，我们采用了一个分析模型，该模型最初是为非交叉连接的聚合物电解质或混合物开发的（Maitra等，Phys。Rev.Lett。，2007，98，227802和Diddens等人，J.Electrochem。Soc。与线性PEO相比，不包括非常短的PEO链，局部动力学仅略有限制，并且不显着取决于网络结构。 PEO链之间的锂离子和沿聚合物主链运动之间的转移可以通过使用的盐控制。
We present an extensive molecular dynamics (MD) simulation study of poly(ethylene oxide) (PEO) based densely cross-linked polymers, focussing on structural properties as well as the systems dynamics in the presence of lithium salt. Motivated by experimental findings for networks with short PEO strands we employ a combination of LiTFSI (Lithium bis(trifluoromethanesulfonyl)imide) and LiDFOB (Lithium difluoro(oxalato)borate). Recently, it has been shown that such multi-salt systems outperform classical single salt systems (Shaji et al., Energy Storage Materials, 2022, 44, 263). To analyse the microscopic scenario we employ an analytical model, originally developed for non-cross-linked polymer electrolytes or blends (Maitra et al., Phys. Rev. Lett., 2007, 98, 227802 and Diddens et al., J. Electrochem. Soc., 2017, 164, E3225-E3231). Excluding very short PEO strands, the local dynamics is only slightly restricted compared to linear PEO and is not significantly dependent on the network structure. The transfer of lithium ions between PEO chains and the motion along the polymer backbone may be controlled through the employed salt.
