A molecular dynamics study of alkaline earth metal-chloride complexation in aqueous solution and on a gibbsite surface
Proposed for publication in Geochimica et Cosmochimica Acta.
Abstract not provided.
Publications
Silicate glass and mineral dissolution :calculated reaction paths and activation energies for hydrolysis of a Q[3]Si by H[3]O[+] using ab initio methods
Proposed for publication in The Journal of Physical Chemistry A.
Abstract not provided.
An assessment of reactive transport modeling of inorganic contaminants in subsurface environments
Proposed for publication in American Geophysical Union Transactions.
Abstract not provided.
Adsorption processes: at what spatial scale do we need to understand them?
Abstract not provided.
Synthesis, structure, and molecular modeling of a titanoniobate isopolyanion
Proposed for publication in the Journal of Solid-State Chemistry.
Polyoxoniobate chemistry, both in the solid state and in solution is dominated by [Nb{sub 6}O{sub 19}]{sup 8-}, the Lindquist ion. Recently, we have expanded this chemistry through use of hydrothermal synthesis. The current publication illustrates how use of heteroatoms is another means of diversifying polyoxoniobate chemistry. Here we report the synthesis of Na{sub 8}[Nb{sub 8}Ti{sub 2}O{sub 28}] {center_dot} 34H{sub 2}O [{bar 1}] and its structural characterization from single-crystal X-ray data. This salt crystallizes in the P-1 space group (a = 11.829(4) {angstrom}, b = 12.205(4) {angstrom}, c = 12.532(4) {angstrom}, {alpha} = 97.666(5){sup o}, {beta} = 113.840(4){sup o}, {gamma} = 110.809(4){sup o}), and the decameric anionic cluster [Nb{sub 8}Ti{sub 2}O{sub 28}]{sup 8-} has the same cluster geometry as the previously reported [Nb{sub 10}O{sub 28}]{sup 6-} and [V{sub 10}O{sub 28}]{sup 6-}. Molecular modeling studies of [Nb{sub 10}O{sub 28}]{sup 6-} and all possible isomers of [Nb{sub 8}Ti{sub 2}O{sub 28}]{sup 8-} suggest that this cluster geometry is stabilized by incorporating the Ti{sup 4+} into cluster positions in which edge-sharing is maximized. In this manner, the overall repulsion between edge-sharing octahedra within the cluster is minimized, as Ti{sup 4+} is both slightly smaller and of lower charge than Nb{sup 5+}. Synthetic studies also show that while the [Nb{sub 10}O{sub 28}]{sup 6-} cluster is difficult to obtain, the [Nb{sub 8}Ti{sub 2}O{sub 28}]{sup 8-} cluster can be synthesized reproducibly and is stable in neutral to basic solutions, as well.
Molecular simulations of the adsorption of anionic and molecular species onto zinc oxide surfaces for the controlled growth of nanoarrays
Proposed for publication in Molecular Simulation.
Abstract not provided.
Geochemical news, quarterly for the geochemical society
Abstract not provided.
Biomimetic synthesis and morphology control of large arrays of oriented ZnO nanostructures
Proposed for publication in JACS or Nature Materials.
Abstract not provided.
Results 126–133 of 133