Mesoscale Morphologies of Nafion-Based Blend Membranes by Dissipative Particle Dynamics

Sen U., Ozdemir M., ERKARTAL M., KAYA A. M. , Manda A. A. , Oveisi A. R. , ...More

PROCESSES, vol.9, no.6, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 9 Issue: 6
  • Publication Date: 2021
  • Doi Number: 10.3390/pr9060984
  • Journal Name: PROCESSES
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: dissipative particle dynamics, Nafion, mesoscale morphology, poly(1-vinyl-1,2,4-triazole), poly(vinylphosphonic acid), POLYMER ELECTROLYTE MEMBRANES, PROTON-EXCHANGE MEMBRANE, SIMULATION, CONDUCTION, PEMFC
  • Bursa Uludag University Affiliated: Yes


Polymer electrolyte membrane (PEM) composed of polymer or polymer blend is a vital element in PEM fuel cell that allows proton transport and serves as a barrier between fuel and oxygen. Understanding the microscopic phase behavior in polymer blends is very crucial to design alternative cost-effective proton-conducting materials. In this study, the mesoscale morphologies of Nafion/poly(1-vinyl-1,2,4-triazole) (Nafion-PVTri) and Nafion/poly(vinyl phosphonic acid) (Nafion-PVPA) blend membranes were studied by dissipative particle dynamics (DPD) simulation technique. Simulation results indicate that both blend membranes can form a phase-separated microstructure due to the different hydrophobic and hydrophilic character of different polymer chains and different segments in the same polymer chain. There is a strong, attractive interaction between the phosphonic acid and sulfonic acid groups and a very strong repulsive interaction between the fluorinated and phosphonic acid groups in the Nafion-PVPA blend membrane. By increasing the PVPA content in the blend membrane, the PVPA clusters' size gradually increases and forms a continuous phase. On the other hand, repulsive interaction between fluorinated and triazole units in the Nafion-PVTri blend is not very strong compared to the Nafion-PVPA blend, which results in different phase behavior in Nafion-PVTri blend membrane. This relatively lower repulsive interaction causes Nafion-PVTri blend membrane to have non-continuous phases regardless of the composition.