Atomistic simulation of nafion membrane. 2. dynamics of water molecules and hydronium ions

Article Abstract:

A detailed and comprehensive analysis of the dynamics of water molecules and hydronium ions in hydrated Nafion are conducted using classical molecular dynamics simulations with the DREIDING force field. Results provide insights into slow proton dynamics observed in neutron scattering experiments and are consistent with the Gebel model of Nafion structure.

Usage, Molecular dynamics

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Temperature-dependent dynamics of water confined in Nafion membranes

Article Abstract:

Neutron scattering spectroscopy is used to examine the dynamical behavior of water absorbed in Nafion at low hydration level as a function of temperature in the range 200-300 K. The results have emphasized the presence of a dynamical transition at around 260 K, which can be related to the temperature behavior of proton conductivity.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Sulfonic Acids, Neutrons, Water

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Neutron scattering study of the dynamics of hydronium Ion in (H3O)Zr2(PO4)3 nasicon across the order-disorder transition

Article Abstract:

Neutron incoherent scattering measurement were performed on (H3O)Zr2(PO4)3 nasicon by the quasi-elastic spectrometer IN13(ILL, Grenoble), to characterize the slow proton dynamics of the H3O (super +1) ion in the compound. Results of the elastic scans vs. momentum transfer and temperature are analyzed and discussed.

Chemistry, Physical and theoretical, Physical chemistry

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