The Illumina HiSeq 4000 System Sequencer is a high-throughput DNA sequencer machine developed and manufactured by Illumina , and is designed for high throughput, production-scale sequencing laboratories. Built off the HiSeq 2500 System and harnessing the patterned flow cell technology originally...
Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error in computed shieldings due to basis sets...
The quantum mechanical treatment of both electrons and nuclei is crucial in nonadiabatic dynamical processes such as proton-coupled electron transfer. The nuclear−electronic orbital (NEO) method provides an elegant framework for including nuclear quantum effects beyond the Born–Oppenheimer...
Crystallization of Al3+-bearing solid phases from highly alkaline Na2O:Al2O3:H2O solutions commonly necessitates an Al3+ coordination change from tetrahedral to octahedral, but intermediate coordination states are often difficult to isolate. Here, a similar Al3+ coordination change process is...
Understanding mechanistic pathways to radiolytic hydrogen generation by metal oxyhydroxide nanomaterials is challenging because of the difficulties of distinguishing key locations of OH bond scission, from structural interiors to hydroxylated surfaces to physi-sorbed water molecules. Here we...
The stability of aluminum oxyhydroxide (AlOOH, boehmite) to radiolysis and dehydration to alumina (γ-Al2O3) under vacuum was investigated using TGA followed by detailed, structural analysis with Raman, powder X-Ray Diffraction (pXRD), high energy X-Ray Diffraction (heXRD), 27Al Magic Angle Spinning...
In highly alkaline “water-in-salt” Na2O/Al2O3/H2O solutions where the monomeric Al(OH)4– anion dominates, isolation of transitional species that seed crystallization of sodium aluminate salt hydrates has been challenging. For example, discrimination of dimeric [for example, Al2O(OH)62–] species via...
The incorporation of relatively minor impurity metals onto metal (oxy)hydroxides can strongly impact solubility. In complex highly alkaline multicomponent radioactive tank wastes such as those at the Hanford Nuclear Reservation, tests indicate that the surface area-normalized dissolution rate of...
Tetrahedrally coordinated aluminate Al(OH)4- and dialuminate Al2O(OH)62- anions are considered to be major species in aluminum-rich alkaline solutions. However, their relative abundance remains difficult to spectroscopically quantify due local structure similarities and poorly understood effects...
The accurate description of excited vibronic states is important for modeling a wide range of photoinduced processes. The nuclear–electronic orbital (NEO) approach, which treats specified protons on the same level as the electrons, can describe excited electronic–protonic states. Herein the...
Understanding, controlling, and preventing aggregation of suspended particles is of fundamental importance in a number of scientific and industrial fields. There are several methods for analyzing aggregate morphology and aggregation kinetics, but small-angle scattering (SAS) techniques provide...
The iron oxy-hydroxide lepidocrocite (𝛾γ-FeOOH) is an abundant mineral critical to a number of chemical and technological applications. Of particular interest are the ground state and finite temperature magnetic order and the subsequent impact this has upon crystal properties. The magnetic...
Understanding the reactivity behavior of aluminum oxyhydroxide phases, widely present in nuclear waste tanks, in radiation environments is essential to develop better nuclear waste processing approaches. Recent experiments using vibrational sum frequency generation, a surface sensitive technique...
Determining kinetic parameters such as activation energy (Ea), pre-exponential factor (A), rate constants, and reaction order (n) via thermal analysis techniques is important to material synthesis and fabrication, industrial production, biomedicals, energy storage, catalysis, etc. Various kinetic...
X-ray, energetic photon, and electron irradiation can ionize and electronically excite target atoms and molecules. These excitations undergo complicated relaxation and energy-transfer processes that ultimately determine the manifold system responses to the deposited excess energy. In weakly bound...