Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 19 of 19 for “"average structure"”.
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DISORDERING IN PYROCHLORE PHASES FOR RADIONUCLIDES DISPOSAL: A MULTISCALE STRUCTURE STUDY
… the general formula A2B2O7 and the pyrochlore structure have drawn much attention in the field of radionuclides immobilization. The Gd2Zr2O7 composition, in particular, has demonstrated high radiation resistance, making it an ideal host-matrix for encapsulating radioactive elements within the …
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Local structure of hybrid metal-halide perovskites
… effects of static and dynamic disorder on the structure and op- toelectronic properties of the hybrid metal halide perovskite family MAPbX3 (MA+ = methylammonium, CH3NH+3 , X = Cl−, Br−). Static disorder was introduced by halide substitution through solid state synthesis, providing better …
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Structure and function relationship of cytochrome c studied by NMR and molecular dynamics simulations
High resolution solution structures of ferro- and ferricytochrome c have been determined using a combination of multidimensional $\sp1$H-NMR techniques and hybridized distance geometry-simulated annealing calculations. A family of 44 individually refined structures was obtained for each redox …
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Non-equilibrium Phase Transitions and Steady States in Biased Diffusion of Two Species
… Furthermore, we study the steady-state structure factors in the disordered phase where homogeneous configurations are stable against small harmonic perturbations. The average structure factors show a discontinuity singularity at the origin which in real space predicts an intricate …
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The crystal chemistry of titanite
… become diffuse, eventually disappearing as the average structure attains space group A2/a.
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A study of the large-scale structure in a supersonic slot injected flow field
Large-scale structures were studied in a supersonic stream of air (M = 3) with tangential supersonic slot injection of air (M = 1.7). A dual constant temperature hot-wire probe was used to determine the average structure angles and the characteristic length of the turbulent structures. A zero …
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Solution Structure of the Apocalmodulin/neuro-P Complex
… range. This thesis presents the solution structure of the apoCaM. Neurop complex. The 1H, 13C, and 15N resonance assignments for the calmodulin and Neurop components of the complex were determined using multidimensional, multinuclear and triple resonance NMR methods. NOE-derived distance …
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Prehnite at the Atomic Scale: Al/Si Ordering, Hydrogen Environment, and High-Pressure Behavior
… Ca2(Al,Fe,Mn)(AlSi3O10)(OH)2, is a layered structure consisting of double-sheets of (Al,Si)O4 and SiO4 tetrahedra alternating with single sheets of AlO4(OH)2 octahedra. To understand the ordering in the structure and differences between various samples of prehnite, single-crystal X-ray …
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Investigation of structural changes in vanadium containing transition metal oxides
… for use in a comprehensive study of the local-structure changes as a function of molybdenum composition and have made large strides in interpreting some of the major changes found in this study. For these experiments, single crystals of molybdenum substituted VO2 with the formula V1-xMoxO2 were …
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Nuclear Magnetic Resonance Spectroscopic Studies of Molecular Interactions with Special Reference to their Stereo-Specificity
… intention in this work was to determine the time-average structure of the complexes, the thermo-— dynamic parameters pertaining to their formation, the nature of the interactions involved and the effect of substituents in the solute and solvent molecules. The equilibrium quotients for the …
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Deep learning methods to study structurally heterogeneous macromolecules in vitro and in situ
… RNA, and other biomolecules form complex 3-D structures that dynamically interact to carry out essential biological processes. These macromolecular complexes are often structurally heterogeneous, which is key to executing or regulating their specific biological functions. To understand the …
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Structure determination of proteins and peptides in solution: simulation, chirality and NMR studies
… for improving our knowledge of the protein structures. In this thesis this challenging problem is tackled by means of molecular dynamics, chirality and NMR studies. In the last decades, many algorithms were designed for the protein secondary structure assignment, which reveals the local …
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An Assessment of the Viability of LandScan Data to Estimate Structure Location in Wildland Fire Management and Planning
… by wildfire. Therefore, knowing the location of structures is paramount for planners and fire managers attempting to reduce the threats posed to structures by wildfire, and for the attainment of land management goals and objectives for reducing hazardous fuels surrounding them. Yet, no …
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An Assessment of the Viability of LandScan Data to Estimate Structure Location in Wildland Fire Management and Planning
… by wildfire. Therefore, knowing the location of structures is paramount for planners and fire managers attempting to reduce the threats posed to structures by wildfire, and for the attainment of land management goals and objectives for reducing hazardous fuels surrounding them. Yet, no …
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Coarse-grained Modeling of Protein Dynamics using Elastic Network Models
… binding of substrates, but without changing its average conformation. In contrast, the homotrimeric vesicular stomatitis virus glycoprotein G (VSV-G), which triggers the pH-dependent fusion of viral and host membrane, undergoes a large structural rearrangement. A striking difference between the …
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Jahn-Teller distortions in layered nickel oxides
… Jahn-Teller-distorted octahedra in crystal structures, via calculation of the Van Vleck modes, and sheds new insight onto the Jahn-Teller distortion in layered nickel oxides LiNiO<sub>2</sub> and NaNiO<sub>2</sub>. A new method for calculating the van Vleck modes is presented which, in …
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Vortex detection and tracking in massively separated and turbulent flows
… are used along with the Lagrangian coherent structures (LCS) analyses including the finite-time Lyapunov exponent (FTLE), the geodesic LCS, and the Lagrangian-Averaged Vorticity Deviation (LAVD). Each of \h{these} Lagrangian methods \h{is} applied at the centers and boundaries of the vortices …
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Multinuclear NMR Investigations of Local Structure, Distortions and Redox Mechanisms in Layered Lithium Ion Battery Cathode Materials
… state NMR is a powerful tool to study local structure and ^{6/7}Li NMR has been used extensively to probe many aspects of local structure and dynamics in Li-ion batteries. Less commonly studied nuclei, such as ^{59}Co and ^{17}O can also offer complementary information, although their …
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Synthesis-Structure-Property Relationships in Lead-Free Piezoelectric Materials
… properties of known compositions through microstructure optimization, domain engineering and multilayering. All these approaches are challenging and require innovation to make a significant impact on the current state-of-the-art. In this thesis, the later line of research was focused which is …