Multiscale study of the effects of the flemion polymer as PSS:PEDOT additive

M Huang, ORGANIC AND HYBRID LIGHT EMITTING MATERIALS AND DEVICES XXIII, 11093, UNSP 110930P (2019).

DOI: 10.1117/12.2529991

Additives such as solvents, nano particles and ionic lquids were found to be very effective in improving PSS:PEDOT polymer properties. However, small molecules have strong tendency to diffuse, especially at working condition when temperature is higher. Dangling structure copolymer, such as Nafion and Flemion and/or their chemical derivatives may be better replacements. PSS:PEDOT:Flemion was studied using multiscale analysis and dissipative particle dynamic (DPD) simulations. The DPD inter particle repulsion parameters and intramolecular bonding parameters were obtained by reverse mapping of a series of molecular dynamic simulations similar to that used in the earlier contributions. Flemion copolymer was found to form strong link to both PEDOT and PSS chains. While, causing similar effect on PEDOT polymer chains as pfi (Nafion) copolymer, increasing PSS monomer-monomer bending angle and repulsion among monomers it does not cause strong phase separation. DFT simulation indicates, Flemion can form strong hydrogen bond complex with PSS:PEDOT, and lower their HOMO energy as well. Flemion may be candidate as an additive to manipulate PEDOT concentration profile in self-organized PSS:PEDOT:pfi film.

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