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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effects of developmental exposure to perfluorooctanoic acid (PFOA) on long bone morphology and bone cell differentiation

Perfluorooctanoic acid (PFOA) is a ubiquitous and persistent environmental chemical, which has been used extensively due to its stability and surface tension-lowering properties. Toxicological effects include induction of neonatal mortality and reproductive toxicity. In this study, pregnant C57BL/6 mice were exposed orally to 0.3 mg PFOA/kg/day throughout pregnancy, and female offspring were studied at the age of 13 or 17 months. Morphometrical and biomechanical properties of femurs and tibias were analyzed with micro-computed tomography and 3-point bending, and bone PFOA concentrations were determined by mass spectrometry. The effects of PFOA on bone cell differentiation were studied in osteoclasts from C57BL/6 mice and in the MC3T3 pre-osteoblast cell line. PFOA exposed mice showed increased femoral periosteal area as well as decreased mineral density of tibias. Biomechanical properties of these bones were not affected. Bone PFOA concentrations were clearly elevated even at the age of 17 months. In osteoblasts, low concentrations of PFOA increased osteocalcin (OCN) expression and calcium secretion, but at PFOA concentrations of 100 μM and above osteocalcin (OCN) expression and calcium secretion were decreased. The number of osteoclasts was increased at all PFOA concentrations tested and resorption activity dose-dependently increased from 0.1–1.0 μM, but decreased at higher concentrations. The results show that PFOA accumulates in bone and is present in bones until the old age. PFOA has the potential to influence bone turnover over a long period of time. Therefore bone is a target tissue for PFOA, and altered bone geometry and mineral density seem to persist throughout the life of the animal. - Highlights: • Bone is a target tissue for PFOA both in vivo and in vitro. • Maternal exposure during pregnancy results in PFOA accumulation in bone of the offspring. • PFOA is present in bones until the old age. • PFOA causes mild alterations in bone morphometry and decreases bone mineral density. • Low PFOA concentrations stimulate the resorption activity of osteoclasts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Differentiating and Quantifying Gas-Phase Conformational Isomers Using Coulomb Explosion Imaging

Conformational isomerism plays a crucial role in defining the physical and chemical properties and biological activity of molecules ranging from simple organic compounds to complex biopolymers. However, it is often a significant challenge to differentiate and separate these isomers experimentally as they can easily interconvert due to their low rotational energy barrier. Here, we use the momentum correlation of fragment ions produced after inner-shell photoionization to distinguish conformational isomers of 1,2-dibromoethane (C 2 H 4 Br 2 ). We demonstrate that the three-body breakup channel, C 2 H 4 + + Br + + Br + , contains signatures of both sequential and concerted breakup, which are decoupled to distinguish the geometries of two conformational isomers and to quantify their relative abundance. The sensitivity of our method to quantify these yields is established by measuring the relative abundance change with sample temperature, which agrees well with calculations. Finally, our study paves the way for using Coulomb explosion imaging to track subtle molecular structural changes.

Photoionization↗
DOE OSTI2018

Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon

Here, we explore the electronic transport properties of a graphene allotrope composed of 5–6-7 carbon aromatic rings called phagraphene and compare with the results of the transition-voltage spectroscopy (TVS) and propose the behavior at low voltage characteristic of a topological insulator. Phagraphene properties were compared to those of graphene in a zigzag nanoribbon configuration, zigzag graphene vs zigzag phagraphene nanoribbon (zzGNR and zzPGNR). The molecular geometry and the electronic properties were calculated by density functional theory (DFT) without spin, and the electronic transport and TVS were obtained by means of DFT combined with non-equilibrium Green´s function when we couple the optimized geometry of zzGNR and zzPGNR to the leads (left and right), forming the molecular junction that will be subjected to the action of an external bias voltage (V e ) to generate the molecular device. The findings exhibit (i) a metal-insulator transition when V e is increased until V e = 1.4 V which corresponds to the nonlinear region (resonance), showing the field effect transistor behaviour for zzGNR junctions; and (ii) two nonlinear regions (two negative differential resistances), showing a resonant tunnel diode behaviour with two operation windows (V e = 0.5 V and V e = 1.7 V) for the zzPGNR junction. In addition, the zzPGNR junction exhibits topological insulator characteristics upon introducing topological defects such as pentagons and heptagons in the hexagonal lattice of graphene, and when V e = 1.7 V, there occurs a topological insulator-metal transition that can be seen in the behaviour of the density of states, transmittance, and frontier molecular orbitals with V e .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1976

Three-dimensional aspects of interplanetary shock waves

The three-dimensional geometries of two classes of interplanetary shock waves are analyzed: (1) the more or less spherical shock wave originating from some short-lived solar event, such as a solar flare, and (2) the corotating shock pair formed by the interaction of long-lived solar wind streams. The systematic distortion of a spherical wave due to persistent latitudinal solar wind structure should amount to 25 deg for an equator-to-pole solar wind speed differential of 200 km/sec. A geometrical argument is given for determining the heliocentric distance of the onset of corotating shocks formed by contiguous long-lived solar streams. Estimates are obtained for the heliocentric distance to the inner edges of shock waves as a function of speed difference between the streams and as a function of heliographic latitude. Means by which the three-dimensional structures studied can be observed by out-of-the-ecliptic space missions are discussed.

Siscoe, G. L.↗
DOE OSTI2017

In-pile measurements of fuel rod dimensional changes utilizing the test reactor loop pressure for motion - 359

Different types of materials are being considered for fuel, cladding, and structures in existing and advanced nuclear reactors. These materials can undergo significant dimensional changes during irradiation. Currently in the US, such changes are measured with the 'cook and look' method (i.e. repeatedly irradiating a specimen for a specified period of time, and then removing it from the reactor for evaluation) - which leads to costly and time consuming experiments. In addition, such techniques provide limited data, and handling may disturb the phenomena of interest. Therefore, in-pile detection of geometric changes is needed to understand real-time behavior during irradiation testing of fuels and materials in high flux US Material and Test Reactors (MTRs). The developmental results of an advanced Linear Variable Differential Transformer (LVDT)-based test rig capable of detecting real-time changes in diameter or length of fuel rods or other material samples during irradiation in US MTRs are presented. The LVDT is being developed at the Idaho National Laboratory (INL), and will provide experimenters with the capability to measure dimensional changes associated with fuel and clad swelling, pellet-clad interaction, and crud buildup. The LVDT design utilizes the MTR's loop pressure to drive the test specimen at a constant rate. This leads to a simplified construction which only requires three pressure boundary penetrations. Further, the LVDT pressure boundary is a leak tight hydraulic ram capable of actuating under low differential pressure (e.g. 1 psid), and is able to survive the high irradiation tests at Pressurized Water Reactor (PWR) conditions. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Extreme high temperature redox kinetics in ceria: exploration of the transition from gas-phase to material-kinetic limitations

The redox kinetics of undoped ceria (CeO 2-δ ) are investigated by the electrical conductivity relaxation method in the oxygen partial pressure range of -4.3 ≤ log(pO 2 /atm) ≤ -2.0 at 1400 °C. It is demonstrated that extremely large gas flow rates, relative to the mass of the oxide, are required in order to overcome gas phase limitations and access the material kinetic properties. Using these high flow rate conditions, the surface reaction rate constant k chem is found to obey the correlation log(k chem /cm s -1 ) = (0.84 ± 0.02) × log(pO 2 /atm) - (0.99 ± 0.05) and increases with oxygen partial pressure. This increase contrasts the known behavior of the dominant defect species, oxygen vacancies and free electrons, which decrease in concentration with increasing oxygen partial pressure. For the sample geometries employed, diffusion was too fast to be detected. At low gas flow rates, the relaxation process becomes limited by the capacity of the sweep gas to supply/remove oxygen to/from the oxide. An analytical expression is derived for the relaxation in the gas-phase limited regime, and the result reveals an exponential decay profile, identical in form to that known for a surface reaction limited process. Thus, measurements under varied gas flow rates are required to differentiate between surface reaction limited and gas flow limited behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2015

MO-F-CAMPUS-J-05: Toward MRI-Only Radiotherapy: Novel Tissue Segmentation and Pseudo-CT Generation Techniques Based On T1 MRI Sequences

Purpose: To develop and validate a 4 class tissue segmentation approach (air cavities, background, bone and soft-tissue) on T1 -weighted brain MRI and to create a pseudo-CT for MRI-only radiation therapy verification. Methods: Contrast-enhanced T1-weighted fast-spin-echo sequences (TR = 756ms, TE= 7.152ms), acquired on a 1.5T GE MRI-Simulator, are used.MRIs are firstly pre-processed to correct for non uniformity using the non parametric, non uniformity intensity normalization algorithm. Subsequently, a logarithmic inverse scaling log(1/image) is applied, prior to segmentation, to better differentiate bone and air from soft-tissues. Finally, the following method is enrolled to classify intensities into air cavities, background, bone and soft-tissue:Thresholded region growing with seed points in image corners is applied to get a mask of Air+Bone+Background. The background is, afterward, separated by the scan-line filling algorithm. The air mask is extracted by morphological opening followed by a post-processing based on knowledge about air regions geometry. The remaining rough bone pre-segmentation is refined by applying 3D geodesic active contours; bone segmentation evolves by the sum of internal forces from contour geometry and external force derived from image gradient magnitude.Pseudo-CT is obtained by assigning −1000HU to air and background voxels, performing linear mapping of soft-tissue MR intensities in [-400HU, 200HU] and inverse linear mapping of bone MR intensities in [200HU, 1000HU]. Results: Three brain patients having registered MRI and CT are used for validation. CT intensities classification into 4 classes is performed by thresholding. Dice and misclassification errors are quantified. Correct classifications for soft-tissue, bone, and air are respectively 89.67%, 77.8%, and 64.5%. Dice indices are acceptable for bone (0.74) and soft-tissue (0.91) but low for air regions (0.48). Pseudo-CT produces DRRs with acceptable clinical visual agreement to CT-based DRR. Conclusion: The proposed approach makes it possible to use T1-weighted MRI to generate accurate pseudo-CT from 4-class segmentation.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1974

Energy transfer in volume-reflecting heat shields

An approximate analysis of radiative transfer in highly scattering materials was developed based on the Kubelka-Munk differential equations--a set of two differential equations representing the spatial rate of change of radiative half-fluxes within the scattering media. These approximate solutions of the Kubelka-Munk equations together with analytic solutions for the steady state temperature distribution for two types of boundary conditions are given. These solutions show the influence of back surface reflectance, scattering power, incident radiative flux parameter and boundary conductive flux parameter on overall reflectance and temperature distributions. This radiation field analysis, adapted to spherical geometry, was applied to the evaluation of the thermal performance of teflon and fritted quartz as heat protection materials for entry into the atmosphere of Jupiter.

Weston, K. C.↗
NASA NTRS1984

Dynamics of early planetary gear trains

A method to analyze the static and dynamic loads in a planetary gear train was developed. A variable-variable mesh stiffness (VVMS) model was used to simulate the external and internal spur gear mesh behavior, and an equivalent conventional gear train concept was adapted for the dynamic studies. The analysis can be applied either involute or noninvolute spur gearing. By utilizing the equivalent gear train concept, the developed method may be extended for use for all types of epicyclic gearing. The method is incorporated into a computer program so that the static and dynamic behavior of individual components can be examined. Items considered in the analysis are: (1) static and dynamic load sharing among the planets; (2) floating or fixed Sun gear; (3) actual tooth geometry, including errors and modifications; (4) positioning errors of the planet gears; (5) torque variations due to noninvolute gear action. A mathematical model comprised of power source, load, and planetary transmission is used to determine the instantaneous loads to which the components are subjected. It considers fluctuating output torque, elastic behavior in the system, and loss of contact between gear teeth. The dynamic model has nine degrees of freedom resulting in a set of simultaneous second order differential equations with time varying coefficients, which are solved numerically. The computer program was used to determine the effect of manufacturing errors, damping and component stiffness, and transmitted load on dynamic behavior. It is indicated that this methodology offers the designer/analyst a comprehensive tool with which planetary drives may be quickly and effectively evaluated.

August, R.↗
NASA NTRS2006

Initial On-Orbit Spatial Resolution Characterization of OrbView-3 Panchromatic Images

Characterization was conducted under the Memorandum of Understanding among Orbital Sciences Corp., ORBIMAGE, Inc., and NASA Applied Sciences Directorate. Acquired five OrbView-3 panchromatic images of the permanent Stennis Space Center edge targets painted on a concrete surface. Each image is available at two processing levels: Georaw and Basic. Georaw is an intermediate image in which individual pixels are aligned by a nominal shift in the along-scan direction to adjust for the staggered layout of the panchromatic detectors along the focal plane array. Georaw images are engineering data and are not delivered to customers. The Basic product includes a cubic interpolation to align the pixels better along the focal plane and to correct for sensor artifacts, such as smile and attitude smoothing. This product retains satellite geometry - no rectification is performed. Processing of the characterized images did not include image sharpening, which is applied by default to OrbView-3 image products delivered by ORBIMAGE to customers. Edge responses were extracted from images of tilted edges in two directions: along-scan and cross-scan. Each edge response was approximated with a superposition of three sigmoidal functions through a nonlinear least-squares curve-fitting. Line Spread Functions (LSF) were derived by differentiation of the analytical approximation. Modulation Transfer Functions (MTF) were obtained after applying the discrete Fourier transform to the LSF.

Blonski, Slawomir↗
NASA NTRS2019

Streamlined Convergence Acceleration for CFD Codes

Enigma, a simplified interface to the PETSc library, is shown to enable the rapid solution of discrete partial differential equations. Two CFD codes, LAURA and HyperSolve, use Enigma to compute steady solutions of the Navier-Stokes equations. Using PETSc, Enigma is shown to provide a Jacobian-Free Newton-Krylov method (JFNK), globalized with pseudotransient continuation, that improves efficiency over the point-implicit relaxation method traditionally used by LAURA. It is shown that iterative error has a large impact on surface heat transfer predicted by LAURA on an axisymmetric sphere-cone geometry. Also, the convergence rate of HyperSolve simulating subsonic flow over a delta wing geometry with the JFNK method is shown to be more efficient than employing a defect correction method as the nonlinear solver.

Thompson, Kyle B.↗
DOE OSTI2020

Algebraic multigrid preconditioning of the Hessian in optimization constrained by a partial differential equation

Summary We construct an algebraic multigrid (AMG) based preconditioner for the reduced Hessian of a linear‐quadratic optimization problem constrained by an elliptic partial differential equation. While the preconditioner generalizes a geometric multigrid preconditioner introduced in earlier works, its construction relies entirely on a standard AMG infrastructure built for solving the forward elliptic equation, thus allowing for it to be implemented using a variety of AMG methods and standard packages. Our analysis establishes a clear connection between the quality of the preconditioner and the AMG method used. The proposed strategy has a broad and robust applicability to problems with unstructured grids, complex geometry, and varying coefficients. The method is implemented using the Hypre package and several numerical examples are presented.

Barker, Andrew T.↗
DOE OSTI2026

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units

Here, this Letter introduces excited-state molecular dynamics in PYSEQM, a GPU-accelerated semiempirical quantum chemistry engine implemented in PyTorch. The new module enables Born–Oppenheimer molecular dynamics (BOMD) using configuration-interaction singles and random phase approximation for excited states, allowing long trajectories and large statistical ensembles to be simulated efficiently on a single GPU. We also implement an extended Lagrangian excited-state BOMD (XL-ESMD) scheme that propagates auxiliary electronic variables, enabling relaxed ground and excited-state convergence thresholds without compromising energy conservation. The excited-state BOMD implementation scales smoothly from small chromophores to a nearly 900-atom dendrimer (taking 6.5 s per MD step). PYSEQM also supports batched execution, allowing many geometries or trajectories to be evaluated in a single GPU launch, substantially increasing throughput and making ensemble-based protocols routine. As a demonstration, we compute absorption, emission, and infrared spectra from trajectories propagated on the ground and first excited states. The XL-ESMD scheme yields identical spectra at significantly lower computational cost, establishing the role of extended Lagrangian based dynamics for efficient excited-state BOMD simulations. Beyond raw performance, PYSEQM’s PyTorch foundation provides automatic differentiation for forces, efficient GPU batching, and seamless interfacing with machine learning models. These capabilities position PYSEQM as a practical platform for machine learning-augmented excited-state dynamics and lay the foundation for future data-driven nonadiabatic excited-state dynamics modeling of ultrafast spectroscopic probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Stresses in a three-dimensional unidirectional composite containing broken fibers

An approximate solution is developed for the determination of the interlaminar normal and shear stresses in the vicinity of a crack in a three dimensional composite containing unidirectional linearly elastic fibers in an infinite linearly elastic matrix. In order to reduce the complexity of the formulation, certain assumptions are made as to the physically significant stresses to be retained. These simplifications reduce the partial differential equations of elasticity to differential-difference equations which are tractable using Fourier transform techniques. This 'material modeling' approach is in contrast with solutions developed by considering each lamina as a homogeneous, orthotropic layer. The resulting solution does not contain the classical singular stress field for the fibers and the influence of broken fibers on unbroken fibers is felt by a change in stress concentration factors. The matrix stresses however, are unbounded as the fiber spacing vanishes and an equivalent fiber-matrix geometry is proposed which gives the correct singular behavior. The numerical solution is considered in detail and several specific examples are presented. The potential for damaged or debonded zones to be generated by an embedded crack is discussed, and stress concentration factors for fibers near the crack are given. Detailed comparisons are made between the present solution, the analogous two-dimensional problem, and corresponding shear-lag models.

Goree, J. G.↗
NASA NTRS1983

Preferred orbit planes in the gravitational field of a tumbling spheroidal galaxy

An analytic method is described by means of which the preferred planes into which gas will settle by dissipative differential precession in a slightly nonspherical, nonstatic potential can be determined. Attention is given to the analysis of circular orbit precession in the external potential of a slightly prolate spheroidal mass that is tumbling about a short axis, providing a crude model for barred spiral galaxies as well as for prolate elliptical ones. The results obtained agree with previous work on the existence, orientation, and stability of periodic orbits in triaxial potentials. Depending on the source and injection geometry of the gas and on the nature of dissipation in the gas, the orbital dynamics presented could lead to enhanced, or even catastrophic, radial inflow and to steady state warped structures.

Durisen, R. H.↗
DOE OSTI2017

Formic Acid Dissociative Adsorption on NiO(111): Energetics and Structure of Adsorbed Formate

Here, the dissociative adsorption of carboxylic acids on oxide surfaces is important for understanding adsorbed carboxylates, which are important as intermediates in catalytic reactions, for the organo-functionalization of oxide surfaces, and in many other aspects of oxide surface chemistry. We present here the first direct experimental measurement of the heat of dissociative adsorption of any carboxylic acid on any single-crystal oxide surface. The enthalpy of the dissociative adsorption of formic acid, the simplest carboxylic acid, to produce adsorbed formate and hydrogen (as a surface hydroxyl) on a (2 × 2)-NiO(111) surface is measured by single crystal adsorption calorimetry. The differential heat of adsorption decreases with formic acid coverage from 202 to 99 kJ/mol at saturation (0.25 ML). The structure of the adsorbed products is clarified by density functional theory (DFT) calculations, which provide energies in reasonable agreement with the calorimetry. These calculations show that formic acid readily dissociates on both the oxygen and Ni terminations of the octapolar NiO(111) surfaces, donating its acid H to a surface lattice oxygen, while HCOO adsorbs preferentially with bridging-type geometry near the M-O 3 /O-M 3 sites. The calculated energetics at low coverages agrees well with experimental data, while larger differences are observed at high coverage (0.25 ML). The large decrease in experimental heat of adsorption with coverage can be brought into agreement with the DFT energies if we assume that both types of octapolar surface terminations (O- and Ni-) are present on the starting surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Deciphering supramolecular and polymer-like behavior in metallogels: real-time insights into temperature-modulated gelation and rapid self-assembly dynamics

Bis(pyridyl) urea-based gelators, namely L2 and its isomeric mixture ( L1 + L2 ), are known to self-assemble into 1D architectures capable of inducing supramolecular gelation. Coordination with metal ions such as Ag( I ), Cu( II ), and Fe( III ) introduces structural reinforcement, enabling the formation of distinct 3D networks governed by metal-specific coordination geometries. Here, we present a comprehensive investigation into the temperature-responsive behavior (20–60 °C) of L2 and L1 + L2 , both in the absence and presence of Ag( I ), Dy( III ), Fe( III ), Cu( II ), and Ho( III ), using real-time small-angle neutron scattering (SANS). To probe long-term structural evolution/kinetics of self-assembly, real-time small-angle X-ray scattering (SAXS) was employed on L2 + Ag gels, complemented by differential scanning calorimetry (DSC) to evaluate thermal transitions. Our results reveal strikingly divergent gelation behaviors: L2 forms a highly rigid, covalent polymer-like network, while L1 + L2 exhibits remarkable thermal adaptability. Upon metal coordination, the assemblies exhibit pronounced crystallinity and exceptional thermal stability, as evidenced by persistent Bragg reflections and invariant d-spacings. Intriguingly, L2 : Fe (2 : 1) and L1 : L2 : Fe (0.5 : 0.5 : 1) in acetonitrile-d 3 (ACN-d 3 ) deviate from this trend, forming thermally labile amorphous gels. These systems show a complete loss of crystalline order, reduced Porod exponents—indicative of collapsed or branched fiber morphologies—and prominent melting and glass transition events in DSC. Fitting SANS and SAXS data to the correlation length model unveiled insightful nanostructural features. While most systems displayed minimal temperature-induced variation in mesh size or surface morphology, L2 : Ag in dimethyl sulfoxide-d 6 (DMSO-d 6 )/D 2 O and L2 : Fe (1 : 1) in ACN-d 3 exhibited a rare combination of thermally stable correlation lengths and increasing high- q exponents—strongly suggesting progressive fiber densification or surface smoothing within a robust gel framework. These findings highlight the tunability and structural resilience of supramolecular gels through precise control of ligand architecture, metal coordination, and temperature, offering valuable design principles for functional soft materials.

Pajoubpong, Jinnipha [Univ. of Cincinnati, OH (Uni↗
NASA NTRS1977

Ray trajectories in a torus: An application of MACSYMA to a complex numerical computation

The study of ray trajectories of plasma waves in a torodial geometry using MACSYMA is an example of how symbolic, numerical, and graphical facilities can be used in concert to accomplish a complex computational goal. Computational features of this study which are of particular significance include: the derivation of code (i.e. writing functions to generate program fragments), the use of array functions to simplify the specification of a numerical iteration scheme, and the graphical presentation of the results. Mathematically, this study originates in the solution of a linear inhomogeneous partial differential equation in 3 dimensions by the method of characteristics. While it is possible to describe this equation compactly by using vector notation, and by specifying the spatial variation of the coefficients in terms of intermediate parameters, the transformation of the equation into a form amenable to solution is very tedious. A MACSYMA program is presented for obtaining description of the rf field structure excited by a waveguide located at the edge of a toroidal plasma confinement device.

Kulp, J. L.↗