Characterization of the solvation and transport of the hydrated proton in the perfluorosulfonic acid membrane Nafion

Article Abstract:

The solvation and transport properties of the sulfonate-hydronium ion pair are studied in hydrated Nafion through molecular dynamics simulation. Results show that, in general, the excess proton is solvated between two water molecules of a Zundel moiety while in the contact ion pair position, but then it transitions to an Eigen-like configuration in the solvent-separated pair position.

Solvation, Protons, Oxonium ions

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Chemical reactivity of single-walled carbon nanotubes to amidogen from density functional calculations

Article Abstract:

A study was conducted, using density functional theory calculations, to investigate the chemical reactivity on both the exterior and interior surfaces of (n,n) single-walled carbon nanotubes (SWNTs) to an amidogen radical for n ranging from 5 to 16. The result reveals the character of p-type semiconductors in the complexes of SWNTs with absorbed amidogens.

Chemical reactions, Density functionals, Density functional theory, Nanotubes

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Electronic structure calculation of the structures and energies of the three pure polymorphic forms of crystalline HMX

Article Abstract:

Quantum mechanical studies of the crystal structures of alpha-, beta- and delta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine are presented. The structures, relative energies of the polymorphs and bulk moduli were found to be in general agreement with the available experimental data.

Research, Crystalline polymers, Electronic structure, Atomic structure

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