To determine the structure of aqueous sodium hydroxide solutions, results obtained from x-ray diffraction and computer simulation (molecular dynamics and Car-Parrinello) have been compared. The capabilities and limitations of the methods in describing the solution structure are discussed. For the solutions studied, diffraction methods were found to perform very well in describing the hydration spheres of the sodium ion and yield structural information on the anion’s hydration structure. Classical molecular dynamics simulations were not able to correctly describe the bulk structure of these solutions. However, Car-Parrinello simulation proved to be a suitable tool in the detailed interpretation of the hydration sphere of ions and bulk structure of solutions. The results of Car-Parrinello simulations were compared with the findings of diffraction experiments.

Molecular dynamics simulation has been performed to study the structure of water-methanol mixtures. Besides the evaluation of partial radial distribution functions describing the hydrogen-bonded structure of the mixtures with different composition, the statistical analysis of configurations was introduced resulting in a new insight in the clustering properties and topology of hydrogen-bonded network. The results have shown that mixtures of methanol and water exhibit extended structures in solution. At low methanol concentration the water molecules form a percolated network, the methanol molecules are incorporated as monomers or short chains and together form a percolated system. In methanol-rich mixtures short water chains and longer methanol chains build up the hydrogen-bonded clusters in the system. On the basis of the statistical analysis of configurations obtained from molecular dynamics simulation it has been found that more methanol molecules are connected to non-cyclic entities, while more water molecules form rings that might have been predicted on the basis of the stoichiometry of the mixtures. This finding can be explained by the presence of microscopic configurational inhomogeneity in water-methanol mixtures.

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We introduce a unique material ensemble to boost the photocatalytic activity of m-BiVO4 by creating dual heterojunction of bismuth oxybromide nanosheets and Pd nanodomains.