Rational Understanding Hydroxide Diffusion Mechanism in Anion Exchange Membranes during Electrochemical Processes with RDAnalyzer

Enhancing the understanding of hydroxide transport mechanisms in anion exchange membranes (AEMs) is beneficial for the rational design of high-performance AEMs in the renewable energy system. However, the high complexity and lack of adequate analytic tools make it challenging to clarify different mechanisms unambiguously. Herein, we developed an in-house toolkit, the Reactive Diffusion Analyzer (RDAnalyzer), to conduct an effective analysis of hydroxide diffusion mechanisms from ReaxFF molecular dynamic simulations. Using the experimentally well-synthesized T20NC6NC5N as a model system, we successfully decoupled the hydroxide diffusion mechanisms into free Vehicular and free Grotthuss, as well as associated Vehicular and associated Grotthuss, which was not yet achieved previously. Meanwhile, RDAnalyzer managed to specifically identify the drift length of hydroxide species for each mechanism under the electric field, which worked as a useful variable for calculating the conductivity of AEMs. Our theoretically predicted conductivity for T20NC6NC5N agrees reasonably with experimental results, indicating the reliability of RDAnalyzer. This work not only provides a rational understanding of the complex hydroxide diffusion mechanisms in AEMs but also holds the potential to guide the rational design of high-performance AEMs with computations.