Structural properties of polyaniline (PANI) protonated with camphorsulfonic acid (CSA) have been investigated by means of molecular dynamics simulations. New OPLS‐AA based force field has been applied to calculations done within the Gromacs package. All partial charges were derived from DFT quantum calculations using NWChem package. After testing the force field applied to the simulated macromolecules and ions, we have performed a series of long calculations for the system containing (at least) 42 PANI chains of 7 monomers each, doped with 294 CSA ions (equal amounts of both enantiomers). Our calculations show that the only stable and highly ordered structure of the system studied is characterized by double layers of PANI separated by double layers of CSA. The most important conclusion is that identical final result is reached while starting from several quite different initial arrangements. Here the new model is discussed and justified.
Front Cover: A new structural model of polyaniline (PANI) protonated with camphorsulfonic acid (CSA) is obtained via molecular dynamics simulations. The only stable and highly ordered structure of the system is characterized by double layers of PANI separated by double layers of CSA. The most important conclusion is that an identical final result is reached while starting from several quite different initial arrangements. Further details can be found in the article by M. Śniechowski, R. Borek, K. Piwowarczyk, and W. Łużny* http://doi.wiley.com/10.1002/mats.201400105.
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