Table 1

Initial molecular numbers of LiFSI, DME, and D2 in different simulation systems"

Figure 1

Ternary phase diagram of LiFSI salt, DME solvent, and D2 diluent"

Figure 2

Analysis of Li+ solvation structures in six LHCE systems: LHCE1/3/5: LiFSI-1.2DME-xD2; LHCE2/4/6: LiFSI-1.5DME-xD2 (diluent molar ratio x = 1, 2, 6). (a) Average coordination numbers of Li+ with anions (FSI⁻), solvent (DME), and diluent (D2). (b) Probability distribution of Li+ –FSI⁻ coordination numbers. (c) Probability distribution of Li+ –DME coordination numbers. (d) Probability distribution of Li+ –D2 coordination interactions."

Figure 3

MD simulations of LHCE systems with varied compositions: LHCE1/3/5: LiFSI-1.2DME-xD2; LHCE2/4/6: LiFSI-1.5DME-xD2 (diluent molar ratio x = 1, 2, 6). (a) Snapshots of spatial distributions for cluster types (SSIP, CIP, AGG, AGG+) and DME molecules. (b) RDFs of DME-D2, CIP-D2, AGG-D2, and AGG+-D2 pairs. (c) Schematic spatial partitioning: blue (Li+ –DME coordination), green (AGG clusters), red (AGG+ clusters), with free DME (blue ellipse) in the D2 diluent phase. (d) Ratios of SSIP, CIP, AGG, AGG+ clusters and CIP/AGG, AGG+/AGG transitions."

Figure 4

Electric-field-driven Li+ migration and solvation dynamics in LHCE3: (a) Li+ trajectory under a directional electric field. (b) Time-resolved spatial distributions of CIP clusters and D2 molecules. (c) Evolution of Li+ solvation shell configurations at key simulation timesteps."

Figure 5

Electric-field-driven average migration velocities in LHCE systems: LHCE1/3/5: LiFSI-1.2DME-xD2; LHCE2/4/6: LiFSI-1.5DME-xD2 (diluent molar ratio x = 1, 2, 6). (a) Li+ (b) FSI⁻ (c) DME (d) D2"