Gudla Harish, Edström Kristina, Zhang Chao
Department of ChemistryÅngström Laboratory, Uppsala University, Lägerhyddsvägen 1, Box 538, 75121 Uppsala, Sweden.
ACS Mater Au. 2024 Feb 1;4(3):300-307. doi: 10.1021/acsmaterialsau.3c00098. eCollection 2024 May 8.
Functional polymers can be used as electrolyte and binder materials in solid-state batteries. This often requires performance targets in terms of both the transport and mechanical properties. In this work, a model ionic conductive polymer system, i.e., poly(ethylene oxide)-LiTFSI, was used to study the impact of salt concentrations on mechanical properties, including different types of elastic moduli and the viscoelasticity with both nonequilibrium and equilibrium molecular dynamics simulations. We found an encouragingly good agreement between experiments and simulations regarding Young's modulus, bulk modulus, and viscosity. In addition, we identified an intermediate salt concentration at which the system shows high ionic conductivity, high Young's modulus, and short elastic restoration time. Therefore, this study laid the groundwork for investigating ionic conductive polymer binders with self-healing functionality from molecular dynamics simulations.
功能聚合物可作为固态电池中的电解质和粘结剂材料。这通常需要在传输和机械性能方面达到性能目标。在这项工作中，一个模型离子导电聚合物体系，即聚环氧乙烷-LiTFSI，被用于通过非平衡和平衡分子动力学模拟研究盐浓度对机械性能的影响，包括不同类型的弹性模量和粘弹性。我们发现，在杨氏模量、体积模量和粘度方面，实验和模拟结果之间有着令人鼓舞的良好一致性。此外，我们确定了一个中间盐浓度，在该浓度下，体系表现出高离子电导率、高杨氏模量和短弹性恢复时间。因此，本研究为从分子动力学模拟研究具有自愈功能的离子导电聚合物粘结剂奠定了基础。
