Fig. 5: Phase separated block-copolymer PS-b-PEO doped with lithium bistriflimide (Li-TFSI) generated with polyply.
From: Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials
a Li-TFSI salt placed within the domains where PEO is going to be located. The zoom provides a more detailed view of the salt also showing that there is empty space in the initial dispersion. b Structure obtained after growing in the block-copolymer around the salt shown in panel A and running 50 ns of equilibration. The generated morphology contains six lamellar regions. The zoom shows an in-depth view onto the interface between the two polymers, showing that empty space has been filled. Below both panels, the mapping of the all-atom residues to the CG level is shown.
