MOLECULAR MODELING IN ANION EXCHANGE MEMBRANE RESEARCH: A BRIEF REVIEW OF RECENT APPLICATIONS
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Date
2022
Authors
Karibayev, Mirat
Kalybekkyzy, Sandugash
Wang, Yanwei
Mentbayeva, Almagul
Journal Title
Journal ISSN
Volume Title
Publisher
Molecules
Abstract
Anion Exchange Membrane (AEM) fuel cells have attracted growing interest, due to their
encouraging advantages, including high power density and relatively low cost. AEM is a polymer
matrix, which conducts hydroxide (OH) ions, prevents physical contact of electrodes, and has
positively charged head groups (mainly quaternary ammonium (QA) groups), covalently bound
to the polymer backbone. The chemical instability of the quaternary ammonium (QA)-based head
groups, at alkaline pH and elevated temperature, is a significant threshold in AEMFC technology.
This review work aims to introduce recent studies on the chemical stability of various QA-based
head groups and transportation of OH ions in AEMFC, via modeling and simulation techniques,
at different scales. It starts by introducing the fundamental theories behind AEM-based fuel-cell
technology. In the main body of this review, we present selected computational studies that deal
with the effects of various parameters on AEMs, via a variety of multi-length and multi-time-scale
modeling and simulation methods. Such methods include electronic structure calculations via
the quantum Density Functional Theory (DFT), ab initio, classical all-atom Molecular Dynamics
(MD) simulations, and coarse-grained MD simulations. The explored processing and structural
parameters include temperature, hydration levels, several QA-based head groups, various types
of QA-based head groups and backbones, etc. Nowadays, many methods and software packages
for molecular and materials modeling are available. Applications of such methods may help to
understand the transportation mechanisms of OH ions, the chemical stability of functional head
groups, and many other relevant properties, leading to a performance-based molecular and structure
design as well as, ultimately, improved AEM-based fuel cell performances. This contribution aims to
introduce those molecular modeling methods and their recent applications to the AEM-based fuel
cells research community.
Description
Keywords
Type of access: Open Access, anion exchange membrane, fuel cell, transportation mechanism, chemical stability, modeling, multi-scale
Citation
Karibayev, M., Kalybekkyzy, S., Wang, Y., & Mentbayeva, A. (2022). Molecular Modeling in Anion Exchange Membrane Research: A Brief Review of Recent Applications. Molecules, 27(11), 3574. https://doi.org/10.3390/molecules27113574