Computational Approaches to Alkaline Anion Exchange Membranes

Anion exchange membranes (AEMs) are polymeric membranes widely used in various electrochemical devices, including fuel cells, water electrolyzers, and electrodialysis systems. These membranes have a unique property that enables anions to pass through while blocking cations. Using computational simulations is essential in comprehending the fundamental workings, enhancing the blueprint, and projecting the effectiveness of AEM systems. This empowers researchers to acquire knowledge about ion conveyance, membrane composition, water regulation, and material creation, creating more effective and long-lasting AEMs for various electrochemical purposes. The simulations of AEM systems encounter various challenges, such as the complexity of the systems, model parameterization, time and length scale limitations, and the requirement for experimental data validation. This chapter emphasizes the significance of computational studies in AEM research and the challenges that come with it. The discussions are presented through case studies to provide readers with a deeper understanding.