Proton environments in hydrous aluminosilicate glasses: a 1H MAS, 1H/27Al, and 1H/23Na TRAPDOR NMR study

Article Abstract:

A study of hydrous aluminosilicate glasses was conducted using 1H magic angle spinning, 1H/27Al and 1H/23Na transfer of populations in double resonance nuclear magnetic resonance spectroscopy. The glasses, composed of NaAlSi8O18, NaAlSi3O8, NaAlSi2O6 and NaAlSiO4, were placed in two different molecular water environments. The results indicate that the aluminosilicate framework goes through the process of depolymerization as a result of water dissolution.

Analysis, Nuclear magnetic resonance spectroscopy, Glass research

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Study of the nature and mechanism of the rhombohedral-to-cubic phase transition in alpha-AIF(sub 3) with molecular dynamics simulations

Article Abstract:

Alpha-AIF3 undergoes a phase transition to the cubic ReO3 structure at 466 degree C, which is studied using molecular dynamics (MD) simulations performed with a polarizable ion model (PIM). The results are compared to information obtained from experimental diffraction data, and analogies to the tilting schemes of the structurally related perovskite phases are made.

Phase transformations (Statistical physics), Phase transitions (Physics), Chemical properties, Rhenium alloys

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Surface tensions in NaCl-water-air systems from MD simulations

Article Abstract:

Classical molecular dynamic (MD) simulations were used for examining the surface tensions in the NaCl-water-air systems. Results suggest a weak, positive dependence of the simulated surface tension on pressure for NaCl-air, water-air and NaCl-solution.

Medicinal and Botanical Manufacturing, Medicinals and botanicals, Saline Solution, Observations, Surface tension, Properties, Physiologic salines

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