Insight from Atomistic Simulations of Protonation Dynamics at the Nanoscale1. Issue 6 (11th November 2016)

• Record Type: Journal Article
• Authors: Dreßler, C.; Kabbe, G.; Sebastiani, D.
• Is Part Of: Fuel cells. Volume 16:Issue 6(2016:Dec.)
• Page Start: 682
• Page End: 694
• Publication Date: 2016-11-11
• Subjects: Model Calculations -- Molecular Dynamics Simulations -- Numerical Simulation -- Proton Exchange Membrane -- Theoretical Model; Fuel cells -- Periodicals; 621.312429
• DOI: 10.1002/fuce.201500217
• Languages: English
• ISSNs: 1615-6846

Abstract

Abstract: In this paper, we give an overview of the role of molecular dynamics (MD) simulations in the field of proton exchange membranes. We focus on structural and dynamical findings regarding the topology of hydrogen bond networks and proton diffusion. On the one hand, findings about water‐containing polymer electrolyte membrane fuel cell materials, such as Nafion and liquid containing pore materials are discussed. On the other hand, proton conduction in water‐free systems is elucidated. Here, the focus lies on phosphonic acids, which possess a rigid structure, and polymers based on phosphonic acids.