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

Summary form only given. The molecular dynamics simulation followed by molecular minimization has been performed to investigate the liquid crystalline structure of poly(aniline N-alkylsulfonate)s, where alkyls are propyl, butyl, and pentyl. The initial model for calculation in which each layer of liquid crystalline assembly was regularly spaced and water molecules were directly inserted as solvent was constructed based on the optical texture and the X-ray diffraction pattern of the acqueous polymer solution. Detailed analysis of the minimized structures using distribution functions revealed the structural ordering of polymer strand with various length of substituted alkyl chain. The temperature variable simulation provided a criterion for the degree of layering of the polymers.