Molecular dynamics study of the methanol effect on the membrane morphology of perfluorosulfonic ionomers

Article Abstract:

The membranes of a perfluorosulfonic acid polymer swollen in 10-80 wt % methanol solution were investigated to elucidate the methanol effect on their morphologies, such as size of the solvent cluster, solvent location, and polymer structure, by using isothermal-isobaric molecular dynamics simulations. The partial radial distribution functions between solvent oxygen and fluorocarbons that were composed of the main chain show that methanol was located closer to the polymer matrix than water.

Structure, Ionomers

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Solvation of calcium ions in methanol-water mixtures: molecular dynamics simulation

Article Abstract:

The molecular dynamics simulations studies of solvation of the calcium ions in different concentrations of methanol-water mixtures are demonstrated. The studies provide understanding of antidipole arrangement of solvent molecules and H-bonding of the solvent molecules coordinated by Calcium ions.

Calcium ions, Solvation, Mechanical properties

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Diffusion of methanol in Zeolite NaY: A molecular dynamics study

Article Abstract:

Molecular dynamics simulations are performed to understand the self-diffusion mechanism of methanol in the zeolite NaY system. A new force-field term is derived to describe the interactions between the methanol molecules and the extra framework cations.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Zeolites

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