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New Structural Model of PANI/CSA Conducting Polymer System Obtained by Molecular Dynamics Simulations
Author(s) -
Śniechowski Maciej,
Borek Remigiusz,
Piwowarczyk Konrad,
Łużny Wojciech
Publication year - 2015
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201400105
Subject(s) - molecular dynamics , polyaniline , force field (fiction) , monomer , protonation , macromolecule , polymer , ion , chemistry , materials science , molecule , chemical physics , computational chemistry , composite material , physics , organic chemistry , polymerization , biochemistry , quantum mechanics
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.