Molecular Dynamics Simulations of Substrate Hydrophilicity and Confinement Effects in Capped Nafion Films

The Journal of Physical Chemistry. B
Soumyadipta Sengupta, A V Lyulin

Abstract

Nafion nanocomposites for energy-related applications are being used extensively because of the attractive properties such as enhanced water retention, low unwanted crossover of electrolytes, and high proton conductivity. We present the results of the molecular dynamics modeling of Nafion films confined between two walls (substrates) of different polymer-wall interaction strengths and of different separation distances to model Nafion nanocomposites. Our goal is to provide insights into the effects of varying hydrophilicity and volume fraction of fillers/nanoparticles on the internal structure and water transport inside the Nafion membrane. The sulfur-sulfur radial distribution function first peak distance and the sulfur-oxygen (water) coordination number in the first hydration shell were negligibly affected by the wall (substrate) hydrophilicity or the film thickness. The Nafion side chains were found to bend toward the substrates with high hydrophilicity which is in qualitative agreement with existing experiments. The amount of bending was observed to reduce with increasing film thickness. However, the side-chain length did not show any noticeable variation with wall (substrate) hydrophilicity or film thickness. The water clus...Continue Reading

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Citations

Sep 16, 2019·The Journal of Chemical Physics·Jennifer A ClarkAmalie L Frischknecht
Feb 13, 2021·Physical Review Letters·Alain BoldiniMaurizio Porfiri
Jul 16, 2019·The Journal of Physical Chemistry. B·Soumyadipta Sengupta, Alexey V Lyulin
Aug 31, 2021·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·A Truszkowska, M Porfiri
Nov 16, 2021·Physical Chemistry Chemical Physics : PCCP·Nicholas MichelarakisFrauke Gräter
Dec 8, 2021·Physical Chemistry Chemical Physics : PCCP·Juan C Jiménez-GarcíaMarcelo M Mariscal

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Methods Mentioned

BETA
X-ray
transmission electron microscopy

Software Mentioned

LAMMPS
OVITO API
Python
MATLAB
OVITO
Zeo
COMPASS

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