Lyotropic structure of poly(aniline N-alkylsulfonate)s by molecular dynamics

The molecular dynamics simulation has been performed to investigate the liquid crystalline structure of poly(aniline N-alkylsulfonate)s, where alkyls are propyl, butyl, and pentyl. In the initial model for calculation, each layer of liquid crystalline assembly was regulary spaced and water molecules were incorporated as solvent. The equilibrated orientation shows tilted alkylsulfonate chains and structural variation of polymer backbone. The interchain distances obtained by N-N radial distribution function are 11Å in the parallel direction and 5 ∼ 6Å in the vertical direction.