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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Canonical Structure and Orthogonality of Forces and Currents in Irreversible Markov Chains

We discuss a canonical structure that provides a unifying description of dynamical large deviations for irreversible finite state Markov chains (continuous time), Onsager theory, and Macroscopic Fluctuation Theory (MFT). For Markov chains, this theory involves a non-linear relation between probability currents and their conjugate forces. Within this framework, we show how the forces can be split into two components, which are orthogonal to each other, in a generalised sense. This splitting allows a decomposition of the pathwise rate function into three terms, which have physical interpretations in terms of dissipation and convergence to equilibrium. Similar decompositions hold for rate functions at level 2 and level 2.5. These results clarify how bounds on entropy production and fluctuation theorems emerge from the underlying dynamical rules. We discuss how these results for Markov chains are related to similar structures within MFT, which describes hydrodynamic limits of such microscopic models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Supported Organoiridium-Pincer Catalysts for the Nonoxidative Dehydrogenation of High-Density Polyethylene

The iridium-pincer complex {p-OP( t Bu) 2 -C 6 H 2 -2,6-OP( t Bu) 2 ] 2 }Ir(C 2 H 4 ) ( P [Ir]) has been reported as a stable and active catalyst toward alkane dehydrogenation in homogeneous and supported heterogeneous systems. Dehydrogenation has been shown as a practical method toward functional polyolefins, with dehydrogenated high-density polyethylene (deHDPE) demonstrated as a valuable synthon for upcycling, as orthogonal C-H strategies are key to end-of-life upcycling. The heterogenization of P [Ir] on oxides (SiO 2 , Al 2 O 3 , and TiO 2 ; P [Ir]/E y O x ) yields a mixture of organometallic Ir-fragments whose catalytic nonoxidative dehydrogenation activity is modulated by the binding modes of the active metal on the surface. The binding mode was elucidated by a combination of solid-state NMR and XAFS analyses and supported by DFT calculations. Surface binding through the ligand enables active organoiridium that catalyzes internal olefination of deHDPE up to 1.23 mol % at 200 °C under dynamic vacuum. Alternatively, when the organoiridium is bonded though the metal center (Ir-O SiO ), catalyst activity is negligible. Furthermore, the catalytic activity of P [Ir]/SiO 2 showed comparable reactivity with the homogeneous analogue under the same catalytic conditions, and the heterogenized catalyst can be reused up to three cycles. In conclusion, this work highlights the importance of understanding how organometallic precursors react with hydroxylated metal oxide surfaces to establish structure-property relationships.

Hunt, Samuel B. [Argonne National Laboratory (ANL)↗
DOE OSTI2026

Localizing tetrahedral aluminum in nitrate-bearing gibbsite to constrain defect-impurity coupling

The enhanced radiolytic stability of gibbsite (α-Al(OH) 3 ) containing trace nitrate (NO 3 − ) is a phenomenon in nuclear waste management, but its structural origins remain unresolved. Motivated by the detection of minority tetrahedral aluminum (T d ) defects in synthetic gibbsite, we hypothesized that these sites may participate in NO 3 − retention or mediate H 2 suppression. To evaluate this, we combined orthogonal techniques comprised of spatially selective solid-state 27 Al MAS NMR, comparative spectroscopy, and density functional theory (DFT) modeling. Paramagnetic editing and dynamic nuclear polarization (DNP) MAS NMR confirm that T d defects are confined to the particle interior. DFT calculations reveal no energetic stabilization of NO 3 − near T d sites. Comparative NMR analysis shows that T d is also present in chloride-bearing gibbsite, which exhibits high radiolytic hydrogen yields. These three independent disqualifications rule out T d as a structural contributor to nitrate-mediated suppression and narrow the scope of defect-driven explanations. The findings redirect mechanistic attention away from coordination defects and toward redox-active impurity pathways, providing a refined foundation for understanding radiation tolerance in Al(OH) 3 .

Graham, Trent R. [Pacific Northwest National Labor↗
DOE OSTI2016

Contact resonances of U-shaped atomic force microscope probes

Recent approaches used to characterize the elastic or viscoelastic properties of materials with nanoscale resolution have focused on the contact resonances of atomic force microscope (CR-AFM) probes. The experiments for these CR-AFM methods involve measurement of several contact resonances from which the resonant frequency and peak width are found. The contact resonance values are then compared with the noncontact values in order for the sample properties to be evaluated. The data analysis requires vibration models associated with the probe during contact in order for the beam response to be deconvolved from the measured spectra. To date, the majority of CR-AFM research has used rectangular probes that have a relatively simple vibration response. Recently, U-shaped AFM probes have created much interest because they allow local sample heating. However, the vibration response of these probes is much more complex such that CR-AFM is still in its infancy. In this article, a simplified analytical model of U-shaped probes is evaluated for contact resonance applications relative to a more complex finite element (FE) computational model. The tip-sample contact is modeled using three orthogonal Kelvin-Voigt elements such that the resonant frequency and peak width of each mode are functions of the contact conditions. For the purely elastic case, the frequency results of the simple model are within 8% of the FE model for the lowest six modes over a wide range of contact stiffness values. Results for the viscoelastic contact problem for which the quality factor of the lowest six modes is compared show agreement to within 13%. These results suggest that this simple model can be used effectively to evaluate CR-AFM experimental results during AFM scanning such that quantitative mapping of viscoelastic properties may be possible using U-shaped probes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Noncommutative Pfaffians associated with the orthogonal algebra

Commutators of Pfaffians associated with the orthogonal algebra are found in skew-symmetric and root realizations of o{sub N}. A generating function of Pfaffians is proved to satisfy the reflection equation. A relation between Pfaffians in skew-symmetric and root realizations of o{sub N} is established. Using these results we construct an integrable equation of Knizhnik-Zamolodchikov type using the Capelli central elements in U(o{sub N}), which are sums of squares of the considered Pfaffians. A classical limit of the obtained Knizhnik-Zamolodchikov type equation turns out to be a very specific system of equations of isomonodromic deformations. Bibliography: 18 titles.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

Transition elements based on transfinite interpolation

In this study the transfinite interpolation methodology, a 'blending-function' method in particular, is utilized for the formulation of transition elements. The method offers a formal way of meeting continuity requirements in a transition element. Element shape functions are derived by blending the continuity requirements of individual boundary segments. The blending directions are naturally orthogonal in rectangular domains therefore interpolation of the boundaries over rectangular 2D and 3D elements can be performed with minimal effort. In triangular domains, however, the choice of blending directions and interpolants is not straightforward. For that reason, two interpolation techniques are proposed for blending of the boundaries of triangular domains. A series of transition elements of various classes compatible with elements of different orders and dimensions is developed and the full potential of the transfinite interpolation, as it applies to element formulation, is explored.

Odabas, Onur R.↗
DOE OSTI2019

Lanthanum Bromide Detector System for Mu2e Stopping Target Monitor

The stopping target monitor (STM) in the Mu2e experiment is used to normalize the muon decay branching ratio in the Mu2e experiment, by estimating the number of muons that have been captured on the Mu2e nuclear target. The STM measures the distinctive muonic atomic transition lines and muonic nuclear excitations produced in the Aluminum Stopping Target of Mu2e. These signals must be disentangled in the presence of high rate Bremsstrahlung and other backgrounds produced in the target. An HPGe detector with fine energy resolution, ~0.1% will be employed but has limited count rate capability, ~20kcps. Time-to-Decision, that is the time to make an estimate of the experiments observed luminosity, is inversely proportional to the signal rate squared. For this reason the STM will also use a Lanthanum Bromide(LaBr3) detector, having ~2% energy resolution but capable of ~1 Mcps counting rate. This higher rate will allow not only an orthogonal verification of the HPGe luminosity measurements, but will also yield much finer luminosity measurements as a function of time because of its significantly higher counting rate capabilities. Geant4 simulations are presented comparing the performance of different sized, LaBr3 crystals. The results highly favor the use of the commercially available right circular cylindrical, 3x3-in. detector. Modifications to the STM design are discussed in order to take full advantage of the LaBr3 high rate and fast decision making capabilities. A preliminary design will be presented for a custom read-out system needed to fulfill these requirements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

The dark energy cosmic clock: a new way to parametrise the equation of state

We propose a new parametrisation of the dark energy equation of state, which uses the dark energy density, Ω{sub e} as a cosmic clock. We expand the equation of state in a series of orthogonal polynomials, with Ω{sub e} as the expansion parameter and determine the expansion coefficients by fitting to SNIa and H(z) data. Assuming that Ω{sub e} is a monotonic function of time, we show that our parametrisation performs better than the popular Chevallier-Polarski-Linder (CPL) and Gerke and Efstathiou (GE) parametrisations, and we demonstrate that it is robust to the choice of prior. Expanding in orthogonal polynomials allows us to relate models of dark energy directly to our parametrisation, which we illustrate by placing constraints on the expansion coefficients extracted from two popular quintessence models. Finally, we comment on how this parametrisation could be modified to accommodate high redshift data, where any non-monotonicity of Ω{sub e} would need to be accounted for.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Mapping protein dynamics at high spatial resolution with temperature-jump X-ray crystallography

Understanding and controlling protein motion at atomic resolution is a hallmark challenge for structural biologists and protein engineers because conformational dynamics are essential for complex functions such as enzyme catalysis and allosteric regulation. Time-resolved crystallography offers a window into protein motions, yet without a universal perturbation to initiate conformational changes the method has been limited in scope. Here we couple a solvent-based temperature jump with time-resolved crystallography to visualize structural motions in lysozyme, a dynamic enzyme. We observed widespread atomic vibrations on the nanosecond timescale, which evolve on the submillisecond timescale into localized structural fluctuations that are coupled to the active site. An orthogonal perturbation to the enzyme, inhibitor binding, altered these dynamics by blocking key motions that allow energy to dissipate from vibrations into functional movements linked to the catalytic cycle. Because temperature jump is a universal method for perturbing molecular motion, the method demonstrated here is broadly applicable for studying protein dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Effective collision strengths for fine-structure transitions in Si VII

The effective collision strengths for electron-impact excitation of fine-structure transitions in Si VII are calculated as a function of electron temperature in the range 5000-2,000,000 K. The B-spline Breit-Pauli R-matrix method has been used to calculate collision strengths by electron impact. The target wave functions have been obtained using the multi-configuration Hartree-Fock method with term-dependent non-orthogonal orbitals. The 92 fine-structure levels belonging to the 46 LS states of 2s {sup 2}2p {sup 4}, 2s2p {sup 5}, 2p {sup 6}, 2s {sup 2}2p {sup 3}3s, 2s {sup 2}2p {sup 3}3p, 2s {sup 2}2p {sup 3}3d, and 2s2p {sup 4}3s configurations are included in our calculations of oscillator strengths and collision strengths. There are 4186 possible fine-structure allowed and forbidden transitions among the 92 levels. The present excitation energies, oscillator strengths, and collision strengths have been compared with previous theoretical results and available experimental data. Generally, a good agreement is found with the 6 LS-state close-coupling approximation results of Butler and Zeippen and the 44 LS-state distorted wave calculation of Bhatia and Landi.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2007

Paired Pulse Basis Functions for the Method of Moments EFIE Solution of Electromagnetic Problems Involving Arbitrarily-shaped, Three-dimensional Dielectric Scatterers

A pair of basis functions is presented for the surface integral, method of moment solution of scattering by arbitrarily-shaped, three-dimensional dielectric bodies. Equivalent surface currents are represented by orthogonal unit pulse vectors in conjunction with triangular patch modeling. The electric field integral equation is employed with closed geometries for dielectric bodies; the method may also be applied to conductors. Radar cross section results are shown for dielectric bodies having canonical spherical, cylindrical, and cubic shapes. Pulse basis function results are compared to results by other methods.

MacKenzie, Anne I.↗
DOE OSTI2013

The equation-transform model for Dirac–Morse problem including Coulomb tensor interaction

The approximate solutions of Dirac equation with Morse potential in the presence of Coulomb-like tensor potential are obtained by using Laplace transform (LT) approach. The energy eigenvalue equation of the Dirac particles is found and some numerical results are obtained. By using convolution integral, the corresponding radial wave functions are presented in terms of confluent hypergeometric functions. -- Highlights: •The Dirac equation with tensor interaction is solved by using Laplace transform. •For solving this equation, we introduce the equation-transform model. •Numerical results and plots for pseudospin and spin symmetric solutions are given. •The obtained numerical results by using transform method are compared with orthogonal polynomial method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

To the Theory of C{sub 0}-Operator Orthogonal Polynomials

Operator orthogonal polynomials are considered whose arguments are generators of strongly continuous semigroups of transformations of class C{sub 0} acting in a Banach space. Earlier such polynomials were considered by the authors in the case of the Chebyshev polynomials of the first and second kind. In this paper, more general classes of operator orthogonal polynomials are considered, which include the Jacobi and Aptekarev polynomials. Integral representations of operator fractional-rational functions and also of Bessel operator-valued functions of an imaginary argument are presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Mechanism of Mesoscale Woodpile Development via Photoelectrochemical Deposition of Se–Te

A combination of experiments and optical modeling provided insight into the mechanism of mesoscale woodpile formation in response to an orthogonal shift in polarization during photoelectrochemical deposition of Se–Te. Cathodic deposition of semiconducting Se–Te using spatially uniform, linearly polarized illumination produced arrays of lamellae that were aligned parallel to the optical E-field oscillation. Continued deposition in conjunction with an orthogonal shift in the polarization direction then produced aligned bridging features that spanned the void space between, and were orthogonal to, the preexisting lamellae. The height and pitch, respectively, in each layer of the woodpile were a function of the charge density and illumination wavelength during deposition. A Monte Carlo model, in which material addition was scaled by the absorption magnitude obtained from electromagnetic simulations, produced morphologies that were nominally identical to those observed experimentally. Here, the formation of mesoscale woodpiles is consistent with a mechanism that involves a series of spontaneously initiated, concerted light–matter interactions during the photoelectrochemical deposition process.

absorption↗
DOE OSTI2016

Calibration of photoelastic modulator based dichrometers: maintaining constant phase across the spectrum

Photoelastic modulators can alter the polarization state of a beam of ultraviolet, visible or infrared photons by means of periodic stress-induced differences in the refractive index of a transparent material that forms the optical element of the device and is isotropic in the absence of stress. Furthermore, they have found widespread application in instruments that characterize or alter the polarization state of a beam in fields as diverse as astronomy, structural biology, materials science and ultraviolet lithography for the manufacture of nano-scale integrated circuits. Measurement of circular dichroism, the differential absorption of left- and right circularly polarized light, and of strain-induced birefringence of optical components are major applications. Instruments using synchrotron radiation and photoelastic modulators with CaF 2 optical elements have extended circular dichroism measurements down to wavelengths of about 130 nm in the vacuum ultraviolet. Maintaining a constant phase shift between two orthogonal polarization states across a spectrum requires that the amplitude of the modulated stress be changed as a function of wavelength. For commercially available photoelastic modulators, the voltage that controls the amplitude of modulation required to produce a specified phase shift, which is a surrogate for the stress modulation amplitude, has been shown to be an approximately linear function of wavelength in the spectral region where the optical element is transparent. But, extrapolations of such straight lines cross zero voltage at a non-zero wavelength, not at zero-wavelength. For modulators with calcium fluoride and fused silica optical elements, the zero-crossing wavelength is always in the spectral region where the optical element of the modulator strongly absorbs the incident radiation, and at a wavelength less than the longest-wavelength apparent resonance deduced from experimental values of the refractive index fit to the Sellmeier equation. Using a model that relates the refractive indices of a stressed optical element to the refractive index of its unstressed state, an expression for the modulator control voltage was derived that closely fits the experimental data. Our result provides a theoretical rational for the apparently linear constant-phase programming voltage, and thus provides theoretical backing for the calibration procedure frequently used for these modulators. Lastly there are other factors that can influence the calibration of a photoelastic modulator, including temperature and atmospheric pressure, are discussed briefly.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

Orthogonality catastrophe as a consequence of qubit embedding in an ultracold Fermi gas

We investigate the behavior of a two-level atom coupled to a one-dimensional, ultracold Fermi gas. The sudden switching on of the scattering between the two entities leads to the loss of any coherence in the initial state of the impurity and we show that the exact dynamics of this process is strongly influenced by the effect of the orthogonality catastrophe within the gas. We highlight the relationship between the Loschmidt echo and the retarded Green's function - typically used to formulate the dynamical theory of the catastrophe - and demonstrate that the effect is reflected in the impurity dynamics. We show that the expected nonexponential decay of the spectral function can be observed using Ramsey interferometry on the two-level atom and comment on finite temperature effects.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Linking Domain Structure Evolution at a Grain Boundary to Piezoelectric Response via Nano‐Diffraction

Electric-field-induced domain structure switching in a 1 𝜇⁢m -thick Pb 0.99 (Zr 0.45 Ti 0.55 ) 0.98 Nb 0.02 O 3 (Nb-doped PZT) bicrystal film was characterized in situ via nano-focused synchrotron diffraction. The epitaxial film was deposited on a (100) SrTiO 3 bicrystal substrate. The changes in domain structure were mapped within a 5 𝜇⁢m × 5 𝜇⁢m area at and around an in-plane tilt-type (23.6°) grain boundary with 50 nm spatial resolution. Rocking curves collected at each point of the mapped area provided the ability to reconstruct spatially-varying three-dimensional (3D) reciprocal space maps around the grain boundary. The 3D reciprocal space maps reveal how different tilted 𝑎 -type domain variants interact with the grain boundary as a function of increasing electric field. Initially, a subset of 𝑎 -type domain variants with their polarization vectors largely orthogonal to the grain boundary were found in greater abundance within 570 nm of the grain boundary, possibly due to X-ray beam-induced local increases in the electrical conductivity, but after the coercive field was exceeded, reconfiguration of the ferroelastic domains was observed. The spatially-varying reciprocal space maps also facilitated evaluation of the strain field across the mapped area, along with 𝑑 33,𝑓 . Significant spatial heterogeneity of strain and 𝑑 33,𝑓 are observed, especially at the coercive field, which was attributed to maintaining deformation compatibility and correlated ferroelastic switching.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Laser beam steering device

Agile beam steering is a critical requirement for airborne and space based LIDAR and optical communication systems. Design and test results are presented for a compact beam steering device with low inertia which functions by dithering two complementary (positive and negative) binary optic microlens arrays relative to each other in directions orthogonal to the direction of light propagation. The miniaturized system has been demonstrated at scan frequencies as high as 300 Hz, generating a 13 x 13 spot array with a total field of view of 2.4 degrees. The design is readily extendable to a 9.5 degree field of view and a 52 x 52 scan pattern. The system is compact - less than 2 in. on a side. Further size reductions are anticipated.

Motamedi, M. E.↗