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Evaluation of Oxygen Diffusivity through Solvents for Simulation of Metal/Oxygen Batteries

Justin K. Kirkland
Department of Chemistry; University of Tennessee - Knoxville

This page shows visualizations of the hexane solvent matrix with three oxygen molecules diffusing throughout the solvent.

This study is an attempt to elucidate the competing effects of polarity versus sterics on molecular oxygen diffusivity. Such an understanding can help navigate the chemical space for determination of novel solvents for systems that require high degrees of oxygen diffusivity such as metal/oxygen batteries. The results show that increasing polarity and increasing solvent molecule size will hinder the diffusion of oxygen throughout the matrix.

Interactive Structures

Color Legend:

  • grey = carbon
  • white = hydrogen
  • red = molecular oxygen


1. Schürmann, A.; Haas, R.; Murat, M.; Kuritz, N.; Balaish, M.; Ein-Eli, Y.; Janek, J.; Natan, A.; Schröder, D. "Diffusivity and Solubility of Oxygen in Solvents for Metal/Oxygen Batteries: A Combined Theoretical and Experimental Study.", J. Electrochem Soc., 2018, 165 (13), A3095-A3099. doi:

posted: March 2020.
updated: March 2020.