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The first-order structural transition in NiO at high pressure
Insulator-metal transition in NiO and concomitant collapse of spin and magnetism in the material are important subjects in studies of strong electronic correlations and as such they generate multiple theoretical and experimental efforts aimed at understanding the complicated physics of strongly correlated electronic systems. We report here the iso-structural transition in NiO accompanying the previously observed by us transition to the metallic state. These findings resolve some experimental controversies regarding the transition. We also discuss the latest theoretical results in detail and show that our data confirm some recent theoretical models. Given the simplicity of the material and its fundamental importance to the understanding of strongly correlated electronic systems, our findings should stimulate further experimental and theoretical efforts to understand this prototype Mott insulator.
Higher-order structural characterisation of native proteins and complexes by top-down mass spectrometry
Top-down mass spectrometry techniques break up native proteins and complexes to reveal all levels of structural information.
Structural Ordering and Elemental Dependence in Heterometallic Metal-Organic Frameworks
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A computational approach to the control of large-order structures
The independent modal space control (IMSC) method is described and compared with the coupled controls method. Although the coupled controls require fewer actuators, the IMSC provides: larger choice of control techniques, including nonlinear control; lower computational effort; lower computer storage requirement; lower control energy; provable robustness; and actuator location flexibility.
A model of the excitation of orderly structures in a shear layer
The artificial excitation of shear layers is investigated theoretically and experimentally. The present paper describes quantitatively the coupling between exciting sound field and shear layer fluctuations. The mathematical model is restricted to low Strouhal numbers at which large scale structures are occurring. The theory does not contain any empirical constants and it is confirmed by the experiments in the expected validity range.
Accuracy of eigenvalue derivatives from reduced-order structural models
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A second-order structural identification procedure via state space-based system identification
A theory is presented for transforming the system theory-based realization models into the corresponding physical coordinate-based structural models. The theory has been implemented into a computational procedure and applied to several example problems. The results show that the present transformation theory yields an objective model basis possessing a unique set of structural parameters from an infinite set of equivalent system realization models. For proportionally damped systems, the transformation directly and systematically yields the normal modes and modal damping. When non-proportional damping is present, the relative magnitude and phase of the damped model shapes are separately characterized, and a corrective transformation is then employed to capture the undamped normal modes and non-diagonal modal damping matrix.
Monte Carlo approach in assessing damage in higher order structures of DNA
We have developed a computer monitor of nuclear DNA in the form of chromatin fibre. The fibres are modeled as a ideal solenoid consisting of twenty helical turns with six nucleosomes per turn. The chromatin model, in combination with are Monte Carlo theory of radiation damage induces by charged particles, based on general features of tack structure and stopping power theory, has been used to evaluate the influence of DNA structure on initial damage. An interesting has emerged from our calculations. Our calculated results predict the existence of strong spatial correlations in damage sites associated with the symmetries in the solenoidal model. We have calculated spectra of short fragments of double stranded DNA produced by multiple double strand breaks induced by both high and low LET radiation. The spectra exhibit peaks at multiples of approximately 85 base pairs (the nucleosome periodicity), and approximately 1000 base pairs (solenoid periodicity). Preliminary experiments to investigate the fragment distributions from irradiated DNA, made by B. Rydberg at Lawrence Berkeley Laboratory, confirm the existence of short DNA fragments and are in substantial agreement with the predictions of our theory.
NASA Engineering and Safety Center Technical Bulletin No. 22-04: Uncertainty Quantification of Reduced Order Structural Dynamic Models
Uncertainty quantification (UQ) provides statistical bounds on prediction accuracy based on finite element model (FEM) uncertainty. An alternate method for UQ, called the Hybrid Parametric Variation (HPV) combines a parametric variation of the Hurty/Craig-Bampton (HCB) fixed-interface (FI) modal frequencies with a nonparametric variation (NPV) method. This provides a UQ method that can be traced to test data, which can be updated as additional data and improved correlated models become available.
Review of second-order wave structure
Second order wave structure of aerodynamic body in supersonic flow
Growth and structural transitions of core-shell nanorods in nanocrystalline Al-Ni-Y
Unique nanorod precipitates with a core-shell structure are found to nucleate from the grain boundaries of a bulk nanocrystalline Al-Ni-Y alloy fabricated via powder consolidation, contributing significantly to stabilization and strengthening. The local structure, chemistry, and evolution of these features during annealing are reported here. In the as-consolidated state, the nanorods can be either structurally ordered or disordered, yet a consistent chemical patterning is found where the core is primarily Al plus C while the shell is enriched with Y. As annealing time increases, more nanorods transform to an ordered structure as they coarsen while the core composition remains unchanged. In contrast, the shell chemistry transitions from Y-rich to Ni-rich with longer annealing treatments, most likely due to the different diffusivities of Y and Ni in Al. Furthermore, a spatial and chemical correlation between the nanorods and amorphous complexions is observed, suggesting that these complexions serve as preferential nucleation sites.
Second-order wave structure - Planar flows
Second order wave structure theory for shock wave system from body in supersonic flight analyzed for planar flows
Charge ordering and structural transition in the new organic conductor {delta}'-(BEDT-TTF){sub 2}CF{sub 3}CF{sub 2}SO{sub 3}.
We report structural, transport, and optical properties and electronic structure calculations of the delta'-(BEDT-TTF) 2CF3CF2SO3 (BEDT-TTF = bis(ethylenedithio)-tetrathiafulvalene) organic conductor that has been synthesized by electrocrystallization. Electronic structure calculations demonstrate the quasi-one-dimensional Fermi surfaces of the compound, while the optical spectra are characteristic for a dimer-Mott insulator. The single-crystal X-ray diffraction measurements reveal the structural phase transition at 200 K from the ambient-temperature monoclinic P2(1)/m phase to the low-temperature orthorhombic Pca2(1) phase, while the resistivity measurements clearly show the first order semiconductor-semiconductor transition at the same temperature. This transition is accompanied by charge-ordering as it is confirmed by splitting of charge-sensitive vibrational modes observed in the Raman and infrared spectra. The horizontal stripe charge-order pattern is suggested based on the crystal structure, band structure calculations, and optical spectra.
Probability learning - First-order Markov structures of quarternary events
First order Markov structures of quaternary events applied to probability learning
Confocal Raman Microscopy for Measuring In Situ Temperature-Dependent Structural Changes in Poly(Ethylene Oxide) Thin Films
Crystallization from the melt is a critical process governing the properties of semi-crystalline polymeric materials. While structural analyses of melting and crystallization transitions in bulk polymers have been widely reported, in contrast, those in thin polymer films on solid supports have been underexplored. Herein, in situ Raman microscopy and self-modeling curve resolution (SMCR) analysis are applied to investigate the temperature-dependent structural changes in poly(ethylene oxide) (PEO) films during melting and crystallization phase transitions. By resolving complex overlapping sets of spectra, SMCR analysis reveals that the thermal transitions of 50 µm thick PEO films comprise two structural phases: an ordered crystalline phase and a disordered amorphous phase. The ordered structure of the crystalline PEO film entirely disappears as the polymer is heated; conversely, the disordered structure of the amorphous PEO film reverts to the ordered structure as the polymer is cooled. Broadening of the Raman bands was observed in PEO films above the melting temperature (67 °C), while sharpening of bands was observed below the crystallization temperature (45 °C). The temperatures at which these spectral changes occurred were in good agreement with differential scanning calorimetry (DSC) measurements, especially during the melting transition. The results illustrate that in situ Raman microscopy coupled with SMCR analysis is a powerful approach for unraveling complex structural changes in thin polymer films during melting and crystallization processes. Furthermore, we show that confocal Raman microscopy opens opportunities to apply the methodology to interrogate the structural features of PEO or other surface-supported polymer films as thin as 2 µm, a thickness regime beyond the reach of conventional thermal analysis techniques.
OPTICON: Pro-Matlab software for large order controlled structure design
A software package for large order controlled structure design is described and demonstrated. The primary program, called OPTICAN, uses both Pro-Matlab M-file routines and selected compiled FORTRAN routines linked into the Pro-Matlab structure. The program accepts structural model information in the form of state-space matrices and performs three basic design functions on the model: (1) open loop analyses; (2) closed loop reduced order controller synthesis; and (3) closed loop stability and performance assessment. The current controller synthesis methods which were implemented in this software are based on the Generalized Linear Quadratic Gaussian theory of Bernstein. In particular, a reduced order Optimal Projection synthesis algorithm based on a homotopy solution method was successfully applied to an experimental truss structure using a 58-state dynamic model. These results are presented and discussed. Current plans to expand the practical size of the design model to several hundred states and the intention to interface Pro-Matlab to a supercomputing environment are discussed.
Structural representation for analysis of a controlled structure
The purpose was to determine what reduced order structural representation is most appropriate for coupling with a control system. The goal was to choose a reduced order structural model which retains as closely as possible the characteristics of the closed loop model with a full order structural representation. By characteristics of the closed loop model, it is meant that the closed loop eigenvalues and the closed loop transfer functions from commands to loads and from commands to response. This process does not address the accuracy of the full order model (usually a finite element model) but only the loss of accuracy associated with reducing th model. For the purposes of this study, only collocated sensors and actuators are examined. The choice of a structural representation for noncollocated sensors and actuators is not so clear.