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Pair distribution function analysis: The role of structural degrees of freedom in the high-pressure insulator to metal transition of VO 2
The evolution of the local structure of VO 2 was investigated across the pressure-induced insulator to metal transition (IMT) by means of pair distribution function measurements. The pressure behavior of the V-V and V-O bond lengths have been determined. The data demonstrated that the pressure-driven IMT is not activated by the suppression of the Peierls-type distortion. A clear octahedra symmetrization is observed in the metallic phase, suggesting a link between structural degree of freedom and the metallization process.
Density functional modeling and total scattering analysis of the atomic structure of a quaternary Ca
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First-principles analysis of intercalated Pb structures under buffer-layer graphene on SiC(0001): Pb(111)-, plumbene-, and amorphous-like Pb layers
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Synthesis, Characterization, Crystal Structure, and Hirshfeld Surface Analysis of Ethyl 2-(4-bromophenyl)-1-cyclohexyl-1H-benzo[d]imidazole-5-carboxylate
The title compound, C{sub 22}H{sub 23}N{sub 2}BrO{sub 2} was synthesized via one-pot reductive cyclization method and characterized by CNH analysis, FT-IR, UV-visible, mass, {sup 1}H and {sup 13}C NMR spectra, thermogravimetric analysis (TGA) and single crystal X-ray diffraction method. The compound crystallizes in monoclinic crystal system: sp. gr. P2{sub 1}/c, Z = 4. The crystal data reveals that the intermolecular interactions of the C–H···π and π···π type connect the molecules which was also visualized with the help of Hirshfeld surface analysis.
A Simple Demonstration of Concrete Structural Health Monitoring Framework
Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on existing code margins of safety. Structural health monitoring of concrete structures aims to understand the current health condition of a structure based on heterogeneous measurements to produce high confidence actionable information regarding structural integrity that supports operational and maintenance decisions. This ongoing research project is seeking to develop a probabilistic framework for health diagnosis and prognosis of aging concrete structures in a nuclear power plant subjected to physical, chemical, environment, and mechanical degradation. The proposed framework consists of four elements—damage modeling, monitoring, data analytics, and uncertainty quantification. This report describes a proof-of-concept example on a small concrete slab subjected to a freeze-thaw experiment that explores techniques in each of the four elements of the framework and their integration. An experimental set-up at Vanderbilt University’s Laboratory for Systems Integrity and Reliability is used to research effective combination of full-field techniques that include infrared thermography, digital image correlation, and ultrasonic measurement. The measured data are linked to the probabilistic framework: the thermography, digital image correlation data, and ultrasonic measurement data are used for Bayesian calibration of model parameters, for diagnosis of damage, and for prognosis of future damage. The proof-of-concept demonstration presented in this report highlights the significance of each element of the framework and their integration.
A System Engineering Approach in the Analysis of Electrochemical and Structural Properties of Ionic Liquids [Slides]
This project aims to investigate room temperature ionic liquids morphology; and the impact their chemical properties have on the electron transfer processes of simple inorganic ions.
Data-Driven Whitney Forms for Structure-Preserving Control Volume Analysis.
Abstract not provided.
Computational Analysis of 3D Lattice Structures for Skin in Real-Scale Camber Morphing Aircraft
Conventional or fixed wings require a certain thickness of skin material selection that guarantees structurally reliable strength under expected aerodynamic loadings. However, skin structures of morphing wings need to be flexible as well as stiff enough to deal with multi-axial structural stresses from changed geometry and the coupled aerodynamic loadings. Many works in the design of skin structures for morphing wings take the approach either of only geometric compliance or a simplified model that does not fully represent 3D real-scale wing models. Thus, the main theme of this study is (1) to numerically identify the multi-axial stress, strain, and deformation of skin in a camber morphing wing aircraft under both structure and aerodynamic loadings, and then (2) to show the effectiveness of a direct approach that uses 3D lattice structures for skin. Various lattice structures and their direct 3D wing models have been numerically analyzed for advanced skin design.
Transient Biocompatible Polymeric Platforms for Long-Term Controlled Release of Therapeutic Proteins and Vaccines
Polymer-based interpenetrating networks (IPNs) with controllable and programmable degradation and release kinetics enable unique opportunities for physisorption and controlled release of therapeutic proteins or vaccines while their chemical and structural integrities are conserved. This paper presents materials, a simple preparation method, and release kinetics of a series of long-term programmable, biocompatible, and biodegradable polymer-based IPN controlled release platforms. Release kinetics of the gp41 protein was controlled over a 30-day period via tuning and altering the chemical structure of the IPN platforms. Post-release analysis confirmed structural conservation of the gp41 protein throughout the process. Cell viability assay confirmed biocompatibility and non-cytotoxicity of the IPNs.
Risk Informed Design and Analysis Criteria for Nuclear Structures
Target performance can be achieved by defining design basis ground motion from results of a probabilistic seismic hazards assessment, and introducing known levels of conservatism in the design above the DBE. ASCE 4, 43, DOE-STD-1020 defined the DBE at 4x10-4 and introduce only slight levels of conservatism in response. ASCE 4, 43, DOE-STD-1020 assume code capacities shoot for about 98% NEP. There is a need to have a uniform target (98% NEP) for code developers (ACI, AISC, etc.) to aim for. In considering strengthening options, one must also consider cost/risk reduction achieved.
Experimental Structural Dynamics: Test and Analysis Collaboration.
Abstract not provided.
Exploiting Model Structure for Global Sensitivity Analysis in E3SM Land Model.
Abstract not provided.
1520 Poster 3 of 5: Experimental structural dynamics and modal analysis unlock the principal components of dynamics.
Abstract not provided.
Orbital hybridisation effects in B2 phase Cr doped Co 2 MnAl
Here we investigate here the magnetic, transport, local structural and electronic properties of Co 2 Mn 1−x Cr x Al (x = 0, 0.05, 0.1 and 0.2). Our results show that all the compounds stabilise in B2 phase and are ferromagnets. The results reveal disorder at the structural and magnetic levels. X-ray absorption near edge structure (XANES) analysis reveal signature of antisite disorder between Mn and Al atoms with equal ratio. The electronic structure calculations suggest enhancement in the half metallicity, localisation of electrons at the Fermi level and an increment in density of states with doping. The combined results of electronic structure calculations and XANES studies suggest transfer of electrons to the Co site. The results of high temperature resistivity measurements suggest the conduction electrons are undergoing transition from delocalisation to weak localisation to activated behaviour with Cr doping. The extended x-ray absorption spectroscopic analysis shows that the local structure around Mn atom is different from the global structure as obtained from the x-ray diffraction results. The behaviour of the edge region is in line with the trend as obtained from the compositional analysis. We observe link between the hybridisation of 3d like states at the Mn, Cr sites with that at the Co site and the transport properties. This could help in understanding the unusual decrement in the lattice parameter with doping. These results reveal the role of local structure in understanding the physical properties of such systems.