The interactions of phenazino-crown ether ligands with alkali, alkaline earth and selected toxic species were investigated using density functional theory modelling by employing B3PW91/6-311G ++ (d, p) level of theory. The complex stability was analysed in terms of binding energies, perturbation energies, position of highest molecular orbital and energy gap values. In general, the complexes for...

Proposed carbon dioxide sequestration scenarios in sedimentary reservoirs require investigation into the interactions between supercritical carbon dioxide, brines, and the mineral phases found in the basin and overlying caprock. Molecular simulations can help to understand the partitioning of metal cations between aqueous solutions and supercritical carbon dioxide where limited experimental dat...

Leucites are tetrahedrally coordinated silicate framework structures with some of the silicon cations partially replaced by divalent or trivalent cations. These have general formulae A 2 B Si 5 O 12 and AC 6 ; where is a monovalent alkali metal cation, C cation. In this paper, we report Rietveld refinements three more synthetic leucite analogues stoichiometries Cs NiSi , RbGaSi CsGaSi . Ia $\ba...