Simulation of Charge Distribution and Microstructure in Semicrystalline Polymeric Ionic-Electronic Conductors Using Classical Simulation at Constant Electrochemical Potential
Zixuan Wei, Hesam Makki, Paola Carbone, Alessandro Troisi
TL;DR
This paper introduces a new simulation method to study how charge and structure change in polymer materials under constant electrochemical conditions.
Contribution
A novel classical simulation framework for studying charge distribution and microstructure in doped polymers under constant electrochemical potential.
Findings
The method reproduces minimal structural changes in semicrystalline polymers under varying electrochemical potentials.
Near the redox potential, charging levels fluctuate more and interlamellar angles vary significantly.
Local charge correlations between polymer chains are minimal except at extreme potentials.
Abstract
Understanding how charge distributions on aggregated chains change with microstructure under constant electrochemical potential is crucial for elucidating the behavior of polymeric organic mixed ionic–electronic conductors (OMEICs), yet it remains difficult to study. To address this challenge, we introduce a methodology to perform classical atomistic simulations of doped semiconductors at a constant electrochemical potential. The method allows individual polymer chains to be oxidized and reduced, taking into account their individual redox potentials and the externally tunable electrochemical potential. The implementation follows a grand-canonical molecular dynamics (GC-MD) scheme, with the local modulation of the redox potential being described by a QM/MM Hamiltonian. Applied to a semicrystalline polymer with ordered layered and lamellar structures, the method reproduces the…
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Taxonomy
TopicsConducting polymers and applications · Organic Electronics and Photovoltaics · Dielectric materials and actuators