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Investigating the mechanism of water, ion, and fuel passage within the polymer electrolyte network / optimizing polymer electrolyte membranes:

 | Post date: 2023/12/10 | 
Researchers at Amirkabir University of Technology, relying on their expertise, successfully investigated the permeation mechanisms of water, ions, and fuel within poly-electrolyte networks to optimize polymer ion-exchange membranes using molecular dynamics simulation tools.

According to the public relations department of Amirkabir University of Technology, Mohammad Jafarrezayani, a doctoral graduate and the executor of the project "Molecular Dynamics Simulation of Water Infiltration in Poly-electrolyte Networks: the Effect of Hydrophilic and Hydrophobic Groups," stated: The lack of a comprehensive study on the primary infiltration process of small molecules such as water, ions, and fuel (typically methanol) within poly-electrolyte systems (ion-exchange membranes) used in fuel cells and water purification membranes, as well as the structural parameters of the poly-electrolyte network, prompted us to conduct a more detailed study in this area.

He continued: The main reason for this lack is the incapability of laboratory devices to observe the details of the infiltration process and the impact of structural parameters of the poly-electrolyte network on the infiltration process at the molecular scale. By using molecular dynamics simulation tools, the effective parameters on this process, including the impact of structural parameters of the poly-electrolyte network on the infiltration process, were thoroughly examined.
He explained that molecular dynamics simulation tools deal with the investigation of various physical and chemical processes at the molecular scale. He said: By understanding the influential parameters on the infiltration process at the molecular or microscopic scale, the behavior of the system at the large or macroscopic scale can be predicted.
He continued: In this research, besides examining the formation of water channels and investigating the structural parameters influencing the permeation process of these small molecules, we managed to establish a quantitative relationship between the main structural parameters of the poly-electrolyte network, determining the permeation behavior, and the permeability coefficient of these small molecules. This was achieved using molecular dynamics simulation tools, representing a crucial and innovative step in exploring the permeation behavior within ion-exchange poly-electrolytes.
According to the researcher at Amirkabir University of Technology, in order to investigate a process using molecular dynamics simulation, the first challenge is to prove that the results obtained from molecular dynamics simulation are reliable. To do this, it is necessary to introduce the studied polymer systems accurately to the simulation software and also to compare some of the simulation data with laboratory data, such as density.
He continued: Due to the novelty of the studied subject and the absence of similar simulation studies on these poly-electrolytes, extensive computations were carried out to parameterize the structures, constituting the primary complexity of this research and consuming a considerable amount of time.
He said: The use of ion exchange membranes has various applications in industries such as fuel cell production, water purification membranes, and the food industry. On one hand, due to the significantly lower cost of molecular dynamics simulation tools compared to laboratory methods, and on the other hand, the capability of observing processes at the molecular scale, which is not achievable by any laboratory device, molecular dynamics simulation has become an exceptional tool for conducting projects related to the permeation process and similar studies.

Referring to the project's applications, he stated: The applications of this study include optimizing polymer membranes, such as poly-electrolytes, to enhance their selectivity for the permeation of small molecules. Selectivity refers to the ability to allow the passage of desired components without the passage of insignificant elements. For example, in the context of fuel cells, our main goal is high ion permeation while preventing the passage of fuel, typically methanol, which is commonly used in methanol fuel cells.
It is worth mentioning that the project is supervised by Dr. Farhad Sharif, Dr. Hessam Makki, and the consulting professor is Dr. Roland Netzh."