Mobility of hydronium ion for graphene oxide– and poly(acrylate)-based proton exchange membranes at the molecular level

Aimaganbetov K. Ospanov K. Almas N.
December 2023 Springer Science and Business Media Deutschland GmbH

Ionics
2023 #29 Issue 12 5405 - 5415 pp.

A novel composite material based on poly(acrylate) (PAA) and graphene oxide (GO) has been developed to serve as a proton exchange membrane (PEM). This new material shows great promise in enhancing the mobility of hydronium (H₃O) ions, particularly under challenging operating conditions. To explore its potential, comprehensive studies were carried out using classical all-atom molecular dynamics (MD) simulations with the Gromacs software to understand the formation mechanism and investigate its application for H₃O ion transportation in PEM. During the MD simulations, it was observed that an increase in hydration from 3 to 9 in the PAA oligomer and GO-based PEM resulted in the formation of larger water clusters. These clusters facilitated more efficient transportation of H₃O ions. The study also revealed the development of new interactions between PAA oligomers and GO layers at specific hydration levels (HLs) (3/9) and temperatures (298 K/350 K), as evidenced by the analysis of interaction energies. Furthermore, the mobility of H₃O ions in the PAA and GO composite–based PEM exhibited behavior comparable to that of the traditional PAA-based PEM at various HLs and temperatures. Additionally, the transportation of H₃O ions showed a slight increase with higher HL and temperature, as indicated by the diffusion coefficient values for the GO and PAA composite–based PEM. In summary, the newly developed PAA and GO composite material holds promise for improving the mobility of H₃O ions, making it an excellent candidate for PEM applications. The insights gained from the MD simulations shed light on the material’s formation mechanism and behavior under different conditions, providing a solid foundation for further research and potential real-world applications in the field of membrane technologies.

Graphene oxide , Mobility of hydronium ion , Molecular modeling , Poly(acrylate) , Proton exchange membrane

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International Science Complex Astana, Astana, 010000, Kazakhstan

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