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Soggy Membrane Breakdown: methodology for constructing and modeling AEM materials in silico

Semester: Summer 2024


Presentation description

Anion exchange membranes (AEM) are a promising technology used in diverse applications such as water treatment and electrolysis; the processing of food products; and as core components of fuel cells. Industrial interest in AEM is largely driven by their potential cost advantage against the more mature technology of Proton Exchange Membranes (PEM): while PEM require expensive platinum group metals as catalysts, AEM and the fuel cells based on them can use a much wider non-Pt group range of materials. Cheap and reliable AEMs would provide an economically viable path to industrial adoption of fuel cells in energy production and transportation. Advances in AEM design will need to address their stability: PEM can last up to 3 years under operating conditions, but AEM lose most function in less than a third of that time. A wide range of molecules are currently being studied as possible AEM materials. We have identified Polystyrene-Tetramethylammonium polymer (PS-TMA) as an intriguing candidate to be modeled in silico. This is due to its hydrocarbon backbone, which provides relative ease in modeling; and the absence of O-O bonds in its structure, which closes off one of three prominent degradation pathways. These qualities give PS-TMA some possible advantages against the Polyphenylene Oxide-Tetramethylammonium (PPO-TMA) membranes currently under study by our group. Because AEM can break down through multiple chemical pathways, molecular dynamics (MD) simulations are employed to model each process in isolation. We use MAPS, a polymer construction and molecule editor software, to build molecular systems which are then run through simulations in LAMMPS, an open-source MD environment. Our group aims to develop streamlined methods for constructing and studying potential AEM materials. The simulated properties of these materials can then be analyzed to identify trends in degradation behaviors.

Presenter Name: Corey Silver
Presentation Type: Poster
Presentation Format: In Person
Presentation #16
College: Science
School / Department: Chemistry
Research Mentor: Valeria Molinero
Time: 9:00 AM
Physical Location or Zoom link:

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