Hydronium ions diffusion behavior in nafion membrane by mesoscopic simulation
نویسندگان
چکیده
منابع مشابه
Multiscale Simulation of a Polyelectrolyte Membrane for Fuel Cells
A multiscale simulation is presented to study the proton-conducting polyelectrolyte membrane Nafion for a fuel cell. Firstly, the mesoscopic structure of the hydrated Nafion membrane was predicted by dissipative particle dynamics simulation. In this method, a molecular structure is represented using a coarse-grained model, and the interaction parameters are estimated by calculating the energy o...
متن کاملDissipative Particle Dynamics simulation hydrated Nafion EW 1200 as fuel cell membrane in nanoscopic scale
The microphase separation of hydrated perfluorinated sulfonic acid membrane Nafion was investigated using Dissipative Particle Dynamics (DPD). The nafion as a polymer was modelled by connecting coarse grained beads which corresponds to the hydrophobic backbone of polytetrafluoroethylene and perfluorinated side chains terminated by hydrophilic end particles of sulfonic acid groups [1, 2]. Each f...
متن کاملOn the recombination of hydronium and hydroxide ions in water.
The recombination of hydronium and hydroxide ions following water ionization is one of the most fundamental processes determining the pH of water. The neutralization step once the solvated ions are in close proximity is phenomenologically understood to be fast, but the molecular mechanism has not been directly probed by experiments. We elucidate the mechanism of recombination in liquid water wi...
متن کاملUnique hydrogen-bonded complex of hydronium and hydroxide ions.
H3 O(+) and OH(-) , formed by the self-ionization of two coordinating water molecules during the crystal growing of a host molecule [1,3,5-tris(hydroxymethyl)2,4,6-triethylbenzene (1)], could be effectively stabilized by hydrogen-bonding interactions with the preorganized hydroxy groups of three molecules of 1. The binding motifs observed in the complex (1)3 ⋅H3 O(+) ⋅HO(-) show remarkable simi...
متن کاملdissipative particle dynamics simulation hydrated nafion ew 1200 as fuel cell membrane in nanoscopic scale
the microphase separation of hydrated perfluorinated sulfonic acid membrane nafion was investigated using dissipative particle dynamics (dpd). the nafion as a polymer was modelled by connecting coarse grained beads which corresponds to the hydrophobic backbone of polytetrafluoroethylene and perfluorinated side chains terminated by hydrophilic end particles of sulfonic acid groups [1, 2]. each f...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: AIP Advances
سال: 2018
ISSN: 2158-3226
DOI: 10.1063/1.5035366