Lithium-Ion Dynamics in Sulfolane-Based Highly Concentrated Electrolytes

Here, we report the use of molecular dynamics simulations with a polarizable force field to investigate Li-ion dynamics in sulfolane (SL)-based electrolytes. In SL-based highly concentrated electrolytes (HCEs) (e.g., SL/Li = 2:1), Li displays faster translational motion than other components, which should be related to the structural and dynamical properties of SL. In HCEs, a transient conduction network that penetrated the simulation system was always observed. Rapid (11 ns). Hence, it was concluded that the faster Li translational motion was obtained due to the faster rotational relaxation time of SL rather than the lifetime of Li–SL binding. The faster rotation of SL is related to its amphiphilic molecular structure with compact non-polar segments. Transport properties, such as the Onsager transport coefficients, ionic conductivity, and transference number under anion-blocking conditions, were also analyzed to characterize the features of the SL-based electrolyte