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Molecular Dynamics Simulation of Polyphenylene oxide (PPO)-PA at different hydration level

Ajay Dwivedi
Department of Chemical and Biomolecular Engineering, University of Tennessee

This page shows visualizations of the Polyphenylene oxide (PPO)-PA at at hydration level of 12.

Molecular Dynamics simulations are used to simulate the polyphenylene oxide (PPO) with phosphoric acid (PA) head group membrane at different hydration level ?= 0, 3, 6, 9, and 12, where ?= number of water molecules per head group. PPO-PA membrane has hydrophobic backbone (PPO) and hydrophilic head group (PA), which helps in the formation of water channels. Current system contains ten chains with each chain containing ten head groups with 50% degree of saturation, resulting in total 100 head groups. The focus of the current project is to investigate the formation of water channel in membrane at different hydration level. Over the years research group used different interfacial material for enhancing the Bipolar membrane operations. We are using PPO-PA because it is structurally and chemically stable and provides a good interface for water dissociation reaction. Morphological figures and RDF suggests that water uptake has strong effect on the structure of the membrane channel and polymer morphology and forms water channel which can help transport ions from water dissociation reaction happening in the interface layer (PPO-PA). Density of the system also decreases with water uptake which suggest membrane swelling.

Interactive Structures

Color Legend:

  • blue = hydrogen
  • white = phosphorus
  • yellow = oxygen
  • pink = carbon


1. Zhang, N., Huo, J., Yang, B., Ruan, X., Zhang, X., Bao, J., ... & He, G. (2018). Chemical Engineering Science, 192, 1167-1176. doi:

posted: April 2022.
updated: April 2022.