Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study.

Toward deployment of high-temperature polymer electrolyte membrane fuel cells (HT-PEMFCs) in our daily lives, multiple research efforts have been dedicated to develop high-performance phosphate-doped polymer electrolytes. Recently, ion-pair coordinated polymers have garnered attention for their high stability and proton conductivity. However, a comprehensive understanding of how proton transport properties are modified by the functional groups present in these polymers is still lacking.

Penetration of Hydrogen into Polymer Electrolyte Membrane for Fuel Cells by Quantum and Molecular Dynamics Simulations.

The advent of the Hydrogen Society created great interest around hydrogen-based energy a decade ago, with several types of vehicles based on hydrogen fuel cells already being produced in the automotive sector. For highly efficient fuel cell systems, the control of hydrogen inside a polymer-based electrolyte membrane is crucial. In this study, we investigated the molecular behavior of hydrogen inside a polymer-based proton-exchange membrane, using quantum and molecular dynamics simulations.

Morphological effect of side chain on HO transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation.

Performance and durability of polymer electrolyte membrane are critical to fuel cell quality. As fuel cell vehicles become increasingly popular, membrane fundamentals must be understood in detail. Here, this study used molecular dynamic simulations to explore the morphological effects of perfluorosulfonic acid (PFSA)-based membranes on ionic conductivity.

Tailoring Graphene Nanosheets for Highly Improved Dispersion Stability and Quantitative Assessment in Nonaqueous Solvent.

Aggregation is a critical limitation for the practical application of graphene-based materials. Herein, we report that graphene oxide (GO) nanosheets chemically modified with ethanolamine (EA), ethylene glycol (EG), and sulfanilic acid (SA) demonstrate superior dispersion stability in organic solvents, specifically EG, based on the differences in their covalent chemistries. Functionalized GO was successfully dispersed in EG at a concentration of 9.

Quantitative Evaluation of the Dispersion of Graphene Sheets With and Without Functional Groups Using Molecular Dynamics Simulations.

Nanofluids with enhanced thermal properties are candidates for thermal management in automotive systems, with scope for improving energy efficiency. In particular, many studies have reported on dispersions of nanoparticles with long-term stability in the base fluid, with qualitative evaluations of the dispersion stability via either the naked eye or optical instruments. Additives such as surfactants can be used to enhance the dispersion of nanoparticles; however, this may diminish their intrinsic thermal properties.