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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The local structure of 0.5Ba(Zr 0.2 Ti 0.8 )O 3 -0.5(Ba 0.7 Ca 0.3 )TiO 3 from neutron total scattering measurements and multi-edge X-ray absorption analysis

Neutron total scattering measurements and multi-edge X-ray absorption analysis were performed on a 0.5Ba(Zr 0.2 Ti 0.8 )O 3 -0.5(Ba 0.7 Ca 0.3 )TiO 3 powder sample. The TiIII-II edges showed that titanium is distorted in the rhombohedral [111] direction (in a BaTiO 3 -like chemical and bonding environment). Extended X-ray fine structure analysis (EXAFS) was performed on the zirconium K-edge and it was found that zirconium resides in the center of the ZrO 6 octahedra in cubic symmetry. Furthermore, the local structure was initially modelled with the orthorhombic Amm2 space group with unsatisfactory results. To better model the local structure, the results from the EXAFS analysis were incorporated into the small-box pair distribution function (PDF) refinements and the best fit of the observed data was a combination of barium calcium titanate (BCT) and barium calcium zirconate (BCZ) phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multimaterial 3D Printing in Activating Bath Enables In Situ Polymerization of Thermosets with Intricate Geometries and Diverse Elastic Behaviors

Polydicyclopentadiene, p(DCPD), is a high‐performance thermoset valued for its exceptional toughness, strength, and stiffness. When copolymerized with 1,5‐cyclooctadiene (COD), its mechanical properties can be tuned from glassy to rubbery at room temperature. While frontal polymerization enables a rapid and energy‐efficient route to 3D print DCPD‐based materials, challenges such as ink shelf life and gravitational distortion, especially in direct ink writing of soft COD‐rich formulations, must be considered. Here, a complementary chemical strategy is presented, embedded 3D printing, that enables localized in situ polymerization of printed DCPD/COD inks within a reactive support matrix. The matrix provides both physical support and a reservoir of chemical activator, which diffuses into the ink, activates a latent bis(N‐heterocyclic carbene) Ru precatalyst, and initiates ring‐opening metathesis polymerization. Curing begins at the ink–matrix interface and propagates inward via diffusion, stabilizing the interface and preventing capillary‐driven deformation regardless of the matrix yield stress. This approach eliminates the need for cold storage, external curing, or photoinitiation, significantly expanding the processing window. Using this method, diverse thermosetting and elastomeric architectures are fabricated with features as small as 5 µm and aspect ratios of 100, including interlinked chains, shallow spherical shells exhibiting snap‐through buckling, and hair‐like fin arrays inaccessible through traditional techniques.

chemical activation↗
DOE OSTI2020

Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap

Deuteration is a common chemical modification used in conjunction with experiments such as neutron scattering, NMR, and Fourier-transform infrared for the study of molecular systems. Under the Born–Oppenheimer (BO) approximation, while the underlying potential energy surface remains unchanged by isotopic substitutions, isotopic substitution still alters intramolecular vibrations, which in turn may alter intermolecular interactions. Molecular mechanics (MM) force fields used in classical molecular dynamics simulations are assumed to represent local approximations of the BO potential energy surfaces, and hence, MD simulations using simple isotopic mass substitutions should capture BO-compatible isotope effects. However, standard MM force-field parameterizations do not directly fit to the local harmonic quantum mechanical (QM) Hessian that describes the BO surface, but rather to QM normal-modes and/or mass-dependent internal-coordinate derived distortion energies. In this study, using tetrahydrofuran (THF)–water mixtures as our model system, we show that not only does a simple mass-substitution approach fail to capture an experimentally characterized deuteration effect (the loss of the closed-loop miscibility gap associated with the complete deuteration of THF) but also it is necessary to generate new MM force-field parameters that correctly describe isotopic dependent vibrations to capture the experimental deuteration effect. We show that the origin of this failure is a result of using mass-dependent features to fit the THF MM force field, which unintentionally biases the bonded terms of the force field to represent only the isotopologue used during the original force-field parameterization. In addition, we make use of our isotopologue-corrected force field for D 8 THF to examine the molecular origins of the isotope-dependent loss of the THF–water miscibility gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Three-dimensional charge density wave in the dual heavy fermion system UPt 2 Si 2

Heavy fermion liquids offer via their Kondo lattice diverse possibilities for exotic ground states. Using variable-temperature atomic pair distribution function analysis, we study the local atomic structure of the "dual" heavy fermion liquid UPt 2 Si 2 , which exhibits antiferromagnetism consistent with localized 5f-electron states and transport properties characteristic to itinerant 5f-"spd" hybridized electron systems. We show that UPt 2 Si 2 exhibits periodic lattice distortions (PLDs) involving both uranium and platinum atoms that are characteristic to three-dimensional charge density waves. Here, the temperature evolution of the PLDs tracks that of the transport and magnetic properties, suggesting the presence of little-known 5f-electron-lattice interactions. We argue that PLDs in heavy fermion liquids in general, and in particular in UPt 2 Si 2 , appear as new degrees of freedom that entangle competing electronic states and, as such, must be accounted for when their rich physics is considered.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Opto-mechanical subsystem of a 10 micrometer wavelength receiver terminal. Waveguide laser local oscillator. Servo system

An engineering model opto-mechanical subsystem for a 10.6-micrometer laser heterodyne receiver is developed, and a CO2 waveguide local oscillator and servo electronics are provided for the receiver. Design goals are presented for the subsystems and overall package design is described. Thermal and mechanical distortion loading tests were performed and the results are included.

Source record↗
NASA NTRS1992

Measurements in a leading-edge separation bubble due to a simulated airfoil ice accretion

The separation bubble formed on an airfoil at low Reynolds number behind a simulated leading-edge glaze ice accretion is studied experimentally. Surface pressure and split hot-film measurements as well as flow visualization studies of the bubble reattachment point are reported. The simulated ice generates an adverse pressure gradient that causes a laminar separation bubble of the long bubble type to form. The boundary layer separates at a location on the ice accretion that is independent of angle of attack and reattaches at a downstream location 5-40 percent chord behind the leading edge, depending on the angle of attack. Velocity profiles show a large region of reverse flow that extends up from the airfoil surface as much as 2.5 percent chord. After reattachment, a thick distorted turbulent boundary layer exists. The separation bubble growth and reattachment are clearly seen in the plots of boundary-layer momentum thickness vs surface distance. Local minima and maxima in the boundary-layer momentum thickness development compare well with the shear layer transition point as indicated by the surface pressures and the reattachment point as measured from surface oil flow, respectively.

Bragg, M. B.↗
NASA NTRS2000

Shape-dependent control of cell growth, differentiation, and apoptosis: switching between attractors in cell regulatory networks

Development of characteristic tissue patterns requires that individual cells be switched locally between different phenotypes or "fates;" while one cell may proliferate, its neighbors may differentiate or die. Recent studies have revealed that local switching between these different gene programs is controlled through interplay between soluble growth factors, insoluble extracellular matrix molecules, and mechanical forces which produce cell shape distortion. Although the precise molecular basis remains unknown, shape-dependent control of cell growth and function appears to be mediated by tension-dependent changes in the actin cytoskeleton. However, the question remains: how can a generalized physical stimulus, such as cell distortion, activate the same set of genes and signaling proteins that are triggered by molecules which bind to specific cell surface receptors. In this article, we use computer simulations based on dynamic Boolean networks to show that the different cell fates that a particular cell can exhibit may represent a preprogrammed set of common end programs or "attractors" which self-organize within the cell's regulatory networks. In this type of dynamic network model of information processing, generalized stimuli (e.g., mechanical forces) and specific molecular cues elicit signals which follow different trajectories, but eventually converge onto one of a small set of common end programs (growth, quiescence, differentiation, apoptosis, etc.). In other words, if cells use this type of information processing system, then control of cell function would involve selection of preexisting (latent) behavioral modes of the cell, rather than instruction by specific binding molecules. Importantly, the results of the computer simulation closely mimic experimental data obtained with living endothelial cells. The major implication of this finding is that current methods used for analysis of cell function that rely on characterization of linear signaling pathways or clusters of genes with common activity profiles may overlook the most critical features of cellular information processing which normally determine how signal specificity is established and maintained in living cells. Copyright 2000 Academic Press.

Review↗
DOE OSTI2023

Temperature-Dependent Optical and Structural Properties of Chiral Two-Dimensional Hybrid Lead-Iodide Perovskites

Layered hybrid halide perovskites gain chirality via the incorporation of chiral organic cations in the spacer layer. These so-called chiral two-dimensional (2D) halide perovskites have attracted considerable interest recently for chiral optoelectronic, spintronic, and ferroelectric applications. However, the effect of temperature on these materials, especially how the structure changes with temperature and its impact on the chiral optoelectronic properties, remains an open question. Here, we study the effect of temperature change on chiral optoelectronic and structural properties through temperature-dependent circularly polarized photoluminescence (CPPL) microscopy and synchrotron powder X-ray diffraction as well as pair distribution function analysis to elucidate the intrinsic chiral optoelectronic and structural variations for R-, S-, and racemic-methylbenzylamine lead iodide. Here our results show that the temperature-induced band gap changes indicate a strong electron–phonon coupling compared to the thermal-induced lattice expansion in chiral 2D perovskites. From powder diffraction measurements, a monotonic lattice expansion is observed on heating with no structural phase transitions over 90–360 K detected for the three samples studied herein. Locally, a strongly anisotropic and even negative expansion in some components of the instantaneous Pb–I pair-distance distribution is suggestive of coupling between dynamical intralayer distortions and lattice expansion. This work provides insights into the fundamental understanding of the temperature effect on chiral optoelectronic and structural properties of chiral 2D perovskites, which can lead to new chiral materials design strategies for future chiral optoelectronic applications.

36 MATERIALS SCIENCE↗
NASA NTRS1973

A method for digital image registration using a mathematical programming technique

A new algorithm based on a nonlinear programming technique to correct the geometrical distortions of one digital image with respect to another is discussed. This algorithm promises to be superior to existing ones in that it is capable of treating localized differential scaling, translational and rotational errors over the whole image plane. A series of piece-wise 'rubber-sheet' approximations are used, constrained in such a manner that a smooth approximation over the entire image can be obtained. The theoretical derivation is included. The result of using the algorithm to register four channel S065 Apollo IX digitized photography over Imperial Valley, California, is discussed in detail.

Yao, S. S.↗
NASA NTRS1956

Effect of an Adjustable Supersonic Inlet on the Performance up to Mach Number 2.0 of a J34 Turbojet Engine

A J34 turbojet engine was investigated at free-stream Mach numbers of 0.12 and 1.6 to 2.0 to determine the effect of supersonic inlet operation on engine performance. With the excepetion of ideal jet thrust, the use of generalized engine parameters correlated the engine data satisfactorily when the exit nozzle was choked. Large total-pressure distortations did not affect compressor efficiency. During inlet pulsing, the engine operated with compressor-inlet total-pressure variations as large as 18 percent of the local average and at frequnecies of 17 plus or minus 2 cycles per second. Total-pressure amplitudes propagated through the engine and caused ideal-gross-thrust changes up to 12 percent.

Beke, Andrew↗
DOE OSTI2024

Enhancing Chiroptoelectronic Activity in Chiral 2D Perovskites via Chiral–Achiral Cation Mixing

Rational design of chiral two-dimensional hybrid organic–inorganic perovskites is crucial to achieve chiroptoelecronic, spintronic, and ferroelectric applications. Here, in this study, an efficient way to manipulate the chiroptoelectronic activity of 2D lead iodide perovskites is reported by forming mixed chiral (R- or S-methylbenzylammonium (R-MBA + or S-MBA + )) and achiral (n-butylammonium (nBA + )) cations in the organic layer. The strongest and flipped circular dichroism signals are observed in (R/S-MBA 0.5 nBA 0.5 ) 2 PbI 4 films compared to (R/S-MBA) 2 PbI 4 . Moreover, the (R/S-MBA 0.5 nBA 0.5 ) 2 PbI 4 films exhibit pseudo-symmetric, unchanged circularly polarized photoluminescence peak as temperature increases. First-principles calculations reveal that mixed chiral–achiral cations enhance the asymmetric hydrogen-bonding interaction between the organic and inorganic layers, causing more structural distortion, thus, larger spin-polarized band-splitting than pure chiral cations. Temperature-dependent powder X-ray diffraction and pair distribution function structure studies show the compressed intralayer lattice with enlarged interlayer spacing and increased local ordering. Overall, this work demonstrates a new method to tune chiral and chiroptoelectronic properties and reveals their atomic scale structural origins.

2D perovskites↗
NASA NTRS1990

A tangent subsolar merging line

A global magnetospheric model is described with a single subsolar merging line whose position is determined neither locally by the relative orientations and strengths of the merging fields nor globally by the orientation of a separator line (the governing parameters of most previous models) but by the condition of tangential contact between the external field and the magnetopause. Attention is given to the case of finite leakage and partial penetration, which distort the IMF into a draped pattern, thus changing the locus of tangency to the sphere. In the special case where the penetrating IMF flux is balanced by an equal amount of earth flux leakage, the tangent merging line bisects the angle between the IMF and earth's northward subsolar field. This result is identical to the local merging line model result for merging fields with equal magnitude. Here, a global flux balance condition replaces the local equal magnitude condition.

Crooker, N. U.↗
DOE OSTI2020

Distortions of the Rain Distribution With Warming, With and Without Self-Aggregation

We investigate how mesoscale circulations associated with convective aggregation can modulate the sensitivity of the hydrologic cycle to warming. We quantify changes in the full distribution of rain across radiative-convective equilibrium states in a cloud-resolving model. For a given Sea Surface Temperature (SST), the shift in mean rainfall between disorganized and organized states is associated with a shift in atmospheric radiative cooling, and is roughly analogous to the effect of a 4K SST increase. With rising temperatures, the increase in mean rain rate is insensitive to the presence of organization, while extremes can intensify faster in the aggregated state, leading to a faster amplification in the sporadic nature of rain. When convection aggregates, heavy rain is enhanced by 20%–30% and nonlinear behaviors are observed as a function of SST and strength of aggregation feedbacks. First, radiative- and surface-flux aggregation feedbacks have multiplicative effects on extremes, illustrating a non-trivial sensitivity to the degree of organization. Second, alternating Clausius-Clapeyron and super-Clausius-Clapeyron regimes in extreme rainfall are found as a function of SST, corresponding to varying thermodynamic and dynamic contributions, and a large sensitivity to precipitation efficiency variations in some SST ranges. The potential for mesoscale circulations in amplifying the hydrologic cycle is established. However, these nonlinear distortions question the quantitative relevance of idealized self-aggregation. This calls for a deeper investigation of relationships which capture the coupling between global energetics, aggregation feedbacks and local convection, and for systematic tests of their sensitivity to domain configurations, surface boundary conditions, microphysics, and turbulence schemes.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1983

The structure of boron in boron fibres

The structure of noncrystalline, chemically vapour-deposited boron fibres was investigated by computer modelling the experimentally obtained X-ray diffraction patterns. The diffraction patterns from the models were computed using the Debye scattering equation. The modelling was done utilizing the minimum nearest-neighbour distance, the density of the model, and the broadening and relative intensity of the various peaks as boundary conditions. The results suggest that the fibres consist of a continuous network of randomly oriented regions of local atomic order, about 2 nm in diameter, containing boron atoms arranged in icosahedra. Approximately half of these regions have a tetragonal structure and the remaining half a distorted rhombohedral structure. The model also indicates the presence of many partial icosahedra and loose atoms not associated with any icosahedra. The partial icosahedra and loose atoms indicated in the present model are in agreement with the relaxing sub-units which have been suggested to explain the anelastic behavior of fibre boron and the loosely bound boron atoms which have been postulated to explain the strengthening mechanism in boron fibres during thermal treatment.

Bhardwaj, J.↗
NASA NTRS1985

Correction and Geological Analysis of Lunar 3.8 Cm Radar Data

Earth based radar observations of the Moon have been taken at many wavelengths during the last ten years -- at 3.8, 70 cm, and most recently, 7.5 cm. Radar returns have been collected in both polarized and depolarized form so that is possible to derive both topographic and local surface roughness from the data. Until recently, work with 3.8 cm radar data had consisted of qualitative correlation of photographic and thermal IR data with individual depolarized radar data frames (local surface roughness) at different wavelengths. These studies provided results which demonstrated that the relationships between surface roughness (measured by either thermal emission or radar reflectivity) at different wavelengths can be used as an index of a crater's state of degradation (age). However, systematic studies of craters, or other local terrain features, as well as regional or global studies of major terrains (involving a number of data frames), cannot be done until individual frames are calibrated, geometric distortion is removed, and corrected frames are mosaicked.

Clark, P. E.↗
NASA NTRS1985

Experimental and numerical investigation of supersonic flow through a square duct

Steady, developing, adiabatic supersonic flow in a square duct is investigated for an inlet Mach number of 3.91 and a unit Reynolds number of 1.8 x 10 to the 6th/m. The numerical results for laminar flow show that two secondary flow cells develop in the near vicinity of the corner which are centered about the corner bisector and distort the primary flow in this region. For turbulent flow, the experimental results indicate that two secondary flow cells also develop about the corner bisector, but are directed in an opposite sense to that observed for the laminar case. Numerical results based on the Baldwin-Lomax model show that this model is incapable of predicting turbulence-generated secondary flow cells. For a suitable choice of constants, the Gessner-Emery model is able to predict the strength of these cells, but is deficient with respect to predicting their positions in the flow and their distorting influence on the primary flow. These observations are based on comparisons made in this paper between predicted and measured total pressure contours, cross flow velocity profiles, and local wall shear stress distributions.

Davis, D. O.↗
NASA NTRS1991

Evolution of streamwise vortices and generation of small-scale motion in a plane mixing layer

The present study investigates the evolution of streamwise vortices in a plane mixing layer and their role in the generation of small-scale 3D motion in a closed-return water facility. Spanwise-periodic streamwise vortices are excited by a time-harmonic wavetrain with spanwise-periodic amplitude variations synthesized by a mosaic of 32 surface film heaters flush-mounted on the low partition. The onset of streamwise vortices is accompanied by significant distortion in the transverse distribution of the streamwise velocity component. The presence of inflexion points, absent in corresponding velocity distributions of the unforced flow, suggests the formation of locally unstable regions of large shear in which broadband perturbations already present in the base flow undergo rapid amplification, followed by breakdown to small-scale motion. The cores of the primary vortices are significantly altered as a result of spanwise nonuniform excitation. The 3D features of the streamwise vortices and their interaction with the base flow are inferred from surfaces or rms velocity fluctuations and an approximation to cross-stream vorticity using 3D single component velocity data.

Nygaard, K. J.↗
NASA NTRS2013

Nonlinear Dynamic Behavior of Impact Damage in a Composite Skin-Stiffener Structure

One of the key issues in composite structures for aircraft applications is the early identification of damage. Often, service induced damage does not involve visible plastic deformation, but internal matrix related damage, like delaminations. A wide range of technologies, comprising global vibration and local wave propagation methods can be employed for health monitoring purposes. Traditional low frequency modal analysis based methods are linear methods. The effectiveness of these methods is often limited since they rely on a stationary and linear approximation of the system. The nonlinear interaction between a low frequency wave field and a local impact induced skin-stiffener failure is experimentally demonstrated in this paper. The different mechanisms that are responsible for the nonlinearities (opening, closing and contact) of the distorted harmonic waveforms are separated with the help of phase portraits. A basic analytical model is employed to support the observations.

Ooijevaar, T. H.↗