Supporting Materials: Optimization of Number of Peptides

Supporting Materials: Optimization of Number of Peptides Due to the computational cost, we fixed the sulfur molecules to 77 in a computational domain (~ 64 Å x 64 Å x 64 Å). Simulations were performed for various systems (sulfur + Peptides + DOL/DME electrolyte) by varying the peptide number from 20 to 60 to find out the optimum number of peptides needed to cover the solid sulfur sphere. As shown in figure S1, for 20 LK peptides, sulfur molecules dissolve quickly into the electrolyte. As the number of peptides increases, the rate of sulfur dissolution reduces. For example, for 39 peptides, only one sulfur molecule dissolved out of the sulfur particles during 30 ns. Further increasing the number of peptides does not affect the outcome significantly but may decrease the cathode-weight based specific capacity in Li-S battery. Therefore we determined 39 peptides to be the optimal number of peptides to cover the sulfur surface.

1 Figure S1. (a) Dissolution of sulfur molecules in DOL/DME electrolyte with different number of LK peptides. Snapshots for sulfur (VDW representation in yellow color) dissolution in electrolyte with (b) 20 LK peptides (c) 30 LK peptides. (d) 39 LK peptides at 30 ns.