1. Morphology of Hydrated Nafion through a Quantitative Cluster Analysis: A Case Study Based on Dissipative Particle Dynamics Simulations
- Author
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Deborah J. Jones, Stephen J. Paddison, Sara Cavaliere, Jacques Rozière, Hongjun Liu, The University of Tennessee [Knoxville], Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), European Project: 306682,EC:FP7:ERC,ERC-2012-StG_20111012,SPINAM(2013), Department of Chemical and Biomolecular Engineering University of Tennessee, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier ( ICGM ICMMM ), Université Montpellier 1 ( UM1 ) -Université Montpellier 2 - Sciences et Techniques ( UM2 ) -Ecole Nationale Supérieure de Chimie de Montpellier ( ENSCM ) -Université de Montpellier ( UM ) -Centre National de la Recherche Scientifique ( CNRS ), European Project : 306682,EC:FP7:ERC,ERC-2012-StG_20111012,SPINAM ( 2013 ), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), and Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
Materials science ,02 engineering and technology ,010402 general chemistry ,01 natural sciences ,Rod ,chemistry.chemical_compound ,Nafion ,Proton transport ,Cluster (physics) ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,ComputingMilieux_MISCELLANEOUS ,Range (particle radiation) ,Dissipative particle dynamics ,Percolation threshold ,[CHIM.MATE]Chemical Sciences/Material chemistry ,021001 nanoscience & nanotechnology ,6. Clean water ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,General Energy ,chemistry ,Chemical physics ,[ CHIM.MATE ] Chemical Sciences/Material chemistry ,SPHERES ,0210 nano-technology - Abstract
The evolution of the hydrated morphology of Nafion over a range of water contents was quantified through the cluster analysis method. Our findings are in contrast with those solely based on the radial distribution functions (RDFs) where cluster size and separation are approximated by certain characteristics of the RDF. The quantitative cluster analysis along with realistic microscopic images colored by unique IDs leads to a wealth of information on water domain size, shape, and connectivity, which is essential for a mechanistic understanding of proton transport. The percolation threshold of the water domains in hydrated Nafion was found to occur at a hydration level of 5 H2O/SO3H. Below the threshold, isolated individual water clusters cannot contribute to the ion transport. Water clusters grow from small aggregates into larger spheres, elongated rods, and branched and twisted cylinders as the hydration level increases. Beyond the threshold, the percolating water network is conspicuously dominant in the m...
- Published
- 2018
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