Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited state intramolecular proton transfer have been the subject of much research. One of the promising theoretical methods to describe these processes is the nuclear–electronic orbital (NEO) approach. This approach...
Understanding molecular-scale factors governing the precipitation of aluminum hydroxides, such as gibbsite, under alkaline conditions is important for the formation of laterite deposits, as well as aluminum processing. However, mechanisms enabling tetrahedral aluminate ions to assemble into...
To better understand the effects of solution chemistry on particle aggregation in the complex legacy tank wastes at the Hanford (WA) and Savannah River (SC) sites, we have performed a series of tumbler small- and ultra-small-angle neutron scattering experiments on 20 wt % solid slurries of...
he production and release of H2 and O2 during and after electron (100–1000 eV) irradiation of boehmite nanoplatelet films was studied. H2 and O2 produced during irradiation likely correspond to electron-induced dissociation of the hydroxyls primarily in the terminal surface layers of the boehmite...
While Zavitsas’ hydration model has been used to determine the activity of water in electrolyte solutions, it has not previously been demonstrated to model the activities of solutes. The present study derives the equations for the activity of solutes in aqueous electrolyte solution mixtures for...
Understanding radiation-induced chemical and physical transformations at material interfaces is important across diverse fields, but experimental approaches are often limited to either ex situ observations or in situ electron microscopy or synchrotron-based methods, in which cases the radiation type...
Aluminate salts precipitated from caustic alkaline solutions exhibit a correlation between the anionic speciation and the identity of the alkali cation in the precipitate, with the aluminate ions occurring either in monomeric (Al(OH)4–) or dimeric (Al2O(OH)62–) forms. The origin of this correlation...
Although nanometer-sized aluminum hydroxide clusters (i.e., ϵ-Al13, [Al13O4(OH)24(H2O)12]7+) command a central role in aluminum ion speciation and transformations between minerals, measurement of their translational diffusion is often limited to indirect methods. Here, 27Al pulsed field gradient...
In highly alkaline solution, aluminum speciates as the tetrahedrally coordinated aluminate monomer, Al(OH)4− and/or dimer Al2O(OH)62−, yet precipitates as octahedrally coordinated gibbsite (Al(OH)3). This tetrahedral to octahedral transformation governs Al precipitation, which is crucial to...
Amongst the challenges for a variety of research fields are the visualization of solid-liquid interfaces and understanding how they are affected by the solution conditions such as ion concentrations, pH, ligands, and trace additives, as well as the underlying crystallography and chemistry. In this...
Particle-based crystallization is an important pathway to synthesize advanced materials with complex structures. Unlike monomer-by-monomer addition or Ostwald ripening, particle-based crystallization occurs via particle-by-particle addition to form larger crystals. This chapter reviews the...
Gibbsite [α-Al(OH)3] is the solubility limiting phase for aluminum across a wide pH range, and it is a common mineral phase with many industrial applications. The growth mechanism of this layered-structure material, however, remains incompletely understood. Synthesis of gibbsite at low to...
Pending Review Microbiomes contribute to multiple ecosystem services by transforming organic matter in soil. Extreme shifts in the environment, such as drying-rewetting cycles during drought, can impact microbial metabolism of organic matter by altering their physiology and function. These...
