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Showing 1 to 20 of 59 for “"coordination number"”.
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Coordination Number of Vanadium (Plus Three) Complexes
… disagreement in the literature as to the usual coordination number of vanadium in the plus three oxidation state. According to the literature, the discrepancy is this: Moeller states that the coordination number of vanadium III is four, indicating a complex compound such as KVF4 which upon …
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High coordination number compounds of thorium borohydride, and of calcium and strontium N,N-dimethylaminodiboranates
… thorium atom do not describe a simple regular coordination polyhedron, although it is possible to view the arrangement as a highly distorted bicapped hexagonal antiprism. The metal centers are linked into a three-dimensional polymer that consists of interconnected helical chains wound about …
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Mechanisms of multielectron redox catalysis with low-valent cobalt: defining the roles of coordination number, stereoelectronics and field effects in selectivity for two-electron chemistry
Embargo set by: Seth Robbins for item 91490 Lift date: 2018-03-08T17:22:13Z Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system
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Study of micro-sized particle deposition using DEM, CFD-DEM and SPH approach
… simulation results are presented using porosity, coordination number, RDF and force distribution. It was observed that the particles with Gaussian distribution always have the lowest packing density while the mono-sized particles normally have the highest packing density. For cohesive particles, …
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Epitaxial Niobium (011) Surfaces as a Template for Cu(3)Au
Cu3Au films are grown under a number of conditions, which isolates step nucleation as the key to the stacking bias. The stacking ratio has a sinusoidal dependance on miscut azimuth. The ratio depends on miscut magnitude first linearly but with a rapid increase for miscuts; near 1°. This …
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Monte Carlo simulations of amphiphilic systems.
… micellar region). The weight average aggregation number, N[w], increases linearly with the square root of the concentration of micellised surfactant as predicted theoretically. The dilute solution excess chemical potential (beta[0n] --- beta[01]) is determined from the cluster size distribution. …
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Memory and fluctuations in chemical dynamics
… Using these methods, I show that the local coordination number around a CO molecule plays a crucial role in the transition states of the adsorption/desorption process, and that CO tends to increase its coordination number before desorbing. Part III develops a machine learning and electronic …
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Use Of 17o-Nmr Spectroscopy To Study The Coordination Chemistry Of Trivalent Lanthanide Ions In Solution
… lanthanide (Ln3+)-containing complexes have a number of important applications in molecular imaging, catalysis, medical diagnosis, information storage, and environmental sensing. The properties of Ln3+-containing complexes that are useful for these applications are influenced by coordination …
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Lanthanide-Based Precatalysts For Carbon-Carbon Bond-Forming Reactions In Aqueous Media
… enantiomeric ratios. An understanding of water-coordination number, counter anion identitiy, solvent system, and ligand type effect(s) are necessary to improve upon existing Ln<sup>3+</sup>-based precatalysts.</p> <p> I used luminescence-decay measurements and high performance liquid …
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Understanding bulk behavior of particulate materials from particle scale simulations
… size, surface energy, and aspect ratio on the coordination number, porosity, and packing structures. The simulation results show that particle sizes, surface energy, and aspect ratio all influence the porosity of packing to various degrees. The heterogeneous force networks within particle …
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Selective Recovery of Rare Earth Elements using Green Foam Flotation
… Theory, DFT) to understand the pH effects on the coordination number of La3+ and stable hydroxylation states. The DFT optimized La3+ geometries showed that the most stable coordination number is 9 water molecules, followed by 8 and 7. The DFT and experimental NMR revealed La(H2O)6(OH)2 to be the …
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Anisotropic and tunable characteristics of the colloidal behavior of metal oxide surfaces
… explained in terms of differences in both the coordination number and density of (Lewis) acidic and basic sites on the surface. The results were supported by angle-resolved X-ray photoelectron spectroscopy (XPS) measurements of a nominal monolayer of palladium metal deposited on each of the …
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Monte Carlo computer simulation of sub-critical Lennard-Jones particles
… equilibrium region of the LJ fluid. The cluster number distribution is used to analyze the distribution of clusters above and below the percolation threshold. Using scaling theory, the critical exponent, Ï , is determined from the cluster distributions. Deviation from the scaling law is evaluated …
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Electrochemisty, Spectroelectrochemistry And/Or Electrosynthesis of Pi-Extended Porphyrins in Nonaqueous Media
… were observed in acidic media, with the exact number depending on the number of fused quinoxaline groups on the compounds. Electrochemical and thin-layer spectroelectrochemical properties of mono- and bis-beta, beta'-porphyrins containing a beta, beta'-fused tetraazaanthracene (TA) group were …
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Modeling and simulation of the dissolution of a physical system with application to head-end operations in aqueous reprocessing
… of cubic crystals (for both face-centered cubic, coordination number Z = 12, and simple cubic, Z = 6 systems). Results are compared to existing theoretical predictions for dissolution. Qualitative agreement with results presented in literature is found for simple- and face-centered-cubic crystals. …
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Applications of a three-body potential model and crystal field calculations to the simulation of EU³⁺, Er³⁺ and Yb³⁺ environments in PbO.SiO₂ glass
… more as network formers, and an increase in PbO coordination was observed due to the lead ions sharing neighbouring oxygens. The presence of lead rich regions predominated in the glass and the two networks (silicon and lead) were found to be connected via edge-sharing oxygens. Simulations of the …
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Dynamic simulation of particulate and molecular systems
… measure the final granular structure, coordination number, porosity, radial distribution function and force distribution are calculated. As to millimeter-scale particles packing structures, the contact force distribution is studied. As to micrometer-scale particles packing structures, …
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Model Chromia Surface Chemistry: C<sub>2</sub> Alkyl Fragment Reactions and Probe Molecule Interactions
… Water is sensitive to the difference in coordination number of Cr surface cations between the two surfaces, and on the α-Cr₂O₃ (001) surface, water has also demonstrated sensitivity to the degree of surface Cr cation reduction (and/or reduced coordination). These observations allowed for …
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DEM [Discrete Element Method] simulations of drained and undrained behaviour
… is shown to strongly correlate with mechanical coordination number, and liquefaction is shown to be related to structural mechanism. An attempt has been made to compare the axisymmetric compression and plane strain deformation for the drained and undrained conditions respectively. Shear strength …
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Synthesis of Isotopically Labeled Fe and S-alkylated Iron-Sulfur Clusters
… containing a unique alkylated Fe site with a coordination number greater than four is likely generated in these processes, although a stable cluster of this type has yet to isolated and crystallographically characterized. This work reports the synthesis of α-²H and α-¹³C isotopically labeled …
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