fig4

Figure 4. Computational simulations and experimental characterization techniques to understand the bulk electrolyte structure from a microscale perspective. Theoretical calculating methods include DFT, MD, HTVS, and ML. Electronic structure characteristics and interactions between the compositions in electrolytes are primarily investigated using DFT calculations. Electrolyte structures are usually determined by MD simulations. HTVS is employed to hasten the search for optimal electrolyte materials. Building structure-property relationships in electrolytes can be done quickly and affordably using the technique of ML. Experimental characterization techniques include NMR, Raman, FTIR, XAFS, and SANS.