Understanding the structural changes that take place in a polypyrrole film during its oxi-reduction process: A Molecular Dynamics Simulation Study

Oxi-reduction processes of conducting polymer are the base of a great number of technological developments in the fields of polymeric actuators (artificial muscles) or smart windows. Hence, the understanding the structural changes that take place in the polymer as a function of its oxidation seems to be crucial for a proper understanding of these complicated systems. In this sense, a model with atomic detail has been simulated by Molecular Dynamics Simulation, which provides an insight of how the electrical response of the system depends of the structural changes that take place inside the polymer. In this regard, the conducting polymer, water and counterions were modeled with atomic detail with the goal of obtaining an insight of the ring orientation and reorientational relaxation time of the pyrrole rings at different oxidation states of the polymer. In addition, we studied how the above properties are greatly affected by the oxidation state of the polymer and the variation these properties changes from the polypyrrole/water interface to the polypyrrole bulk. Finally, we correlated the reorientational dynamics of pyrrole rings with the oxidation kinetic observed from a macroscopic point of view.