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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Laboratory Directed Research and Development Program: FY 2023 Completed Projects Report

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory. It possesses distinctive capabilities in a variety of fields, such as neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission “to ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to the specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) Program. Information about the laboratory and its programs is available on the ORNL website. The Laboratory Directed Research and Development (LDRD) Program at ORNL operates under the authority of the DOE Order 413.2C, Laboratory Directed Research and Development, which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD Program funds are obtained through a charge to all laboratory programs. Although it represents a relatively small portion of the overall research budget, the LDRD Program plays an essential role in maintaining the laboratory’s ability to respond to national needs. The program allows ORNL to improve its distinctive capabilities and to enhance its ability to conduct cutting-edge R&D. This report provides an overview of the LDRD Program at ORNL in FY 2023 and contains summaries of all the LDRD research projects that concluded between October 1, 2022, and September 30, 2023.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1972

Nutational stability of a dual-spin satellite under the influence of applied reaction torques.

The nutational stability of a dual-spin satellite under the influence of an applied reaction torque is analyzed. It is assumed that since the solar paddle attachments to the hub of the spacecraft are not rigidly locked, the effect of the solar panels can be replaced by a constant reaction torque acting on the hub of the spacecraft. This could result in the satellite having an equilibrium motion about an axis displaced from the nominal axis of symmetry. The variational equations of motion are developed about such an equilibrium position using the SAS-A spacecraft as a model. Energy dissipation on the rotor as well as the main body is included. This nonautonomous set of differential equations are linearized and transformed to an autonomous set using the Lyapunov Reducibility Theorem. The stability of the kinematically similar system is examined numerically using representative SAS-A parameters for the case when either pair of solar panels is assumed to be loosely attached. Stability is verified for small system nutation angles (0.1 degree) although the time constant associated with the least damped mode is approximately one order of magnitude larger than that for the SAS-A system without the influence of the reaction torques.

Bainum, P. M.↗
NASA NTRS1977

A perturbation solution for interlaminar stresses in bidirectional laminates

The paper considers a thin elastic bidirectional symmetric composite laminate subjected to a uniform axial strain. All interlaminar stresses are determined by a zeroth-order perturbation analysis of the governing equations. The method of solution considers the laminate to be composed of an interior region (removed from the free edge) and a boundary layer region. The interior region is analyzed by dropping terms related to powers of the thickness-to-width ratio in the dimensionless elasticity equations. The boundary layer region is studied by introducing a stretching transformation to the governing equations. A uniform solution is then formed by satisfying Prandtl's matching principle of perturbation theory. Results for a four-layer bidirectional graphite-epoxy laminate are compared with existing finite-difference results. It is shown that the perturbation analysis provides more insight into the stress distribution near the free edge.

Hsu, P. W.↗
NASA NTRS1991

An upper limit for the rate coefficient of the reaction of NH2 radicals with O2 using FTIR product analysis

Fourier transform infrared spectrometry has been used to study the products of the photooxidation of ammonia in the presence of oxygen at 296 K. The data have been used to derive an upper limit of 6 x 10 exp -21/cu cm molecule s for the reaction of NH2 radicals with O2 to produce NO(x) at 296 K. This upper limit, which is three orders of magnitude lower than previous estimates based on the kinetics of NH2 loss, rules out the importance of this reaction in the atmosphere and suggests that NH2 will be oxidized by O3 or NO2. The effect on the NO(x) and N2O budgets depends critically on the products of the NH2 + O3 reaction. Simulations of the experimental product yields also allow an evaluation of possible product channels for the reaction of NH2 with HO2.

Tyndall, G. S.↗
NASA NTRS1990

Reliable and Efficient Parallel Processing Algorithms and Architectures for Modern Signal Processing

Least-squares (LS) estimations and spectral decomposition algorithms constitute the heart of modern signal processing and communication problems. Implementations of recursive LS and spectral decomposition algorithms onto parallel processing architectures such as systolic arrays with efficient fault-tolerant schemes are the major concerns of this dissertation. There are four major results in this dissertation. First, we propose the systolic block Householder transformation with application to the recursive least-squares minimization. It is successfully implemented on a systolic array with a two-level pipelined implementation at the vector level as well as at the word level. Second, a real-time algorithm-based concurrent error detection scheme based on the residual method is proposed for the QRD RLS systolic array. The fault diagnosis, order degraded reconfiguration, and performance analysis are also considered. Third, the dynamic range, stability, error detection capability under finite-precision implementation, order degraded performance, and residual estimation under faulty situations for the QRD RLS systolic array are studied in details. Finally, we propose the use of multi-phase systolic algorithms for spectral decomposition based on the QR algorithm. Two systolic architectures, one based on triangular array and another based on rectangular array, are presented for the multiphase operations with fault-tolerant considerations. Eigenvectors and singular vectors can be easily obtained by using the multi-pase operations. Performance issues are also considered.

Liu, Kuojuey Ray↗
NASA NTRS1996

Heat and Momentum Transfer Studies in High Reynolds Number Wavy Films at Normal and Reduced Gravity Conditions

We examined the effect of the gas flow on the liquid film when the gas flows in the countercurrent direction in a vertical pipe at normal gravity conditions. The most dramatic effect of the simultaneous flow of gas and liquid in pipes is the greatly increased transport rates of heat, mass, and momentum. In practical situations this enhancement can be a benefit or it can result in serious operational problems. For example, gas-liquid flow always results in substantially higher pressure drop and this is usually undesirable. However, much higher heat transfer coefficients can be expected and this can obviously be of benefit for purposes of design. Unfortunately, designers know so little of the behavior of such two phase systems and as a result these advantages are not utilized. Due to the complexity of the second order boundary model as well as the fact that the pressure variation across the film is small compared to the imposed gas phase pressure, the countercurrent gas flow affect was studied for the standard boundary layer model. A different stream function that can compensate the shear stress affect was developed and this stream function also can predict periodic solutions. The discretized model equations were transformed to a traveling wave coordinate system. A stability analysis of these sets of equations showed the presence of a Hopf bifurcation for certain values of the traveling wave velocity and the shear stress. The Hopf celerity was increased due to the countercurrent shear. For low flow rate the increases of celerity are more than for the high flow rate, which was also observed in experiments. Numerical integration of a traveling wave simplification of the model also predicts the existence of chaotic large amplitude, nonperiodic waves as observed in the experiments. The film thickness was increased by the shear.

Balakotaiah, V.↗
NASA NTRS1996

Variations on the Davenport Gyroscope Calibration Algorithm

This paper presents a number of variations on the Davenport algorithm for in-flight gyroscope recalibration, or first order initial calibration, specifically tailored for use with a minimum of satellite telemetry data. Central to one of the techniques described is the use of onboard integration of gyroscope data together with a detailed model of scheduled satellite slew profiles. Methods are presented for determining adjustments to either parameters for the standard linear model (i.e., a drift rate bias vector and/or a scale factor/alignment transformation matrix) or individual gyroscope scale parameters, both linear and nonlinear, in cases where the alignments are well known. The results of applying the methods in an analysis of the temporal evolution and nonlinear response of the gyroscopes installed on the Hubble Space Telescope following its first servicing mission are discussed. The two effects, when working coherently, have been found to result in slew errors of almost 1 arcsecond per degree. Procedures for selecting optimal operational gyroscope parameters subject to the constraint of using a linear model are discussed.

Welter, G.↗
NASA NTRS2005

Shock Waves in a Bose-Einstein Condensate

A paper presents a theoretical study of shock waves in a trapped Bose-Einstein condensate (BEC). The mathematical model of the BEC in this study is a nonlinear Schroedinger equation (NLSE) in which (1) the role of the wave function of a single particle in the traditional Schroedinger equation is played by a space- and time-dependent complex order parameter (x,t) proportional to the square root of the density of atoms and (2) the atoms engage in a repulsive interaction characterized by a potential proportional to | (x,t)|2. Equations that describe macroscopic perturbations of the BEC at zero temperature are derived from the NLSE and simplifying assumptions are made, leading to equations for the propagation of sound waves and the transformation of sound waves into shock waves. Equations for the speeds of shock waves and the relationships between jumps of velocity and density across shock fronts are derived. Similarities and differences between this theory and the classical theory of sound waves and shocks in ordinary gases are noted. The present theory is illustrated by solving the equations for the example of a shock wave propagating in a cigar-shaped BEC.

Kulikov, Igor↗
NASA NTRS2019

Systematic Error Cancellation for a Four-Port Interferometric Polarimeter

The Primordial Inflation Explorer (PIXIE) is an Explorer-class mission concept to measure the gravitational-wave signature of primordial inflation through its distinctive imprint on the linear polarization of thecosmic microwave background (CMB). Its optical system couples a polarizing Fourier transform spectrometerto the sky to measure the differential signal between orthogonal linear polarization states from two co-pointedbeams on the sky. The double differential nature of the four-port measurement mitigates beam-related systematic errors common to the two-port systems used in most CMB measurements. Systematic errors coupling unpolarized temperature gradients to a false polarized signal cancel to first order for any individual detector. Thiscommon-mode cancellation is performed optically, prior to detection, and does not depend on the instrumentcalibration. Systematic errors coupling temperature to polarization cancel to second order when comparing signals from independent detectors. We describe the polarized beam patterns for PIXIE and assess the systematicerror for measurements of CMB polarization.

Kogut, Alan J.↗
DOE OSTI2022

Highly ordered graphite (HOPG) to hexagonal diamond (lonsdaleite) phase transition observed on picosecond time scales using ultrafast x-ray diffraction

Here, the response of rapidly compressed highly oriented pyrolytic graphite (HOPG) normal to its basal plane was investigated at a pressure of ~80 GPa. Ultrafast x-ray diffraction using ~100 fs pulses at the Materials Under Extreme Conditions sector of the Linac Coherent Light Source was used to probe the changes in crystal structure resulting from picosecond timescale compression at laser drive energies ranging from 2.5 to 250 mJ. A phase transformation from HOPG to a highly textured hexagonal diamond structure is observed at the highest energy, followed by relaxation to a still highly oriented, but distorted graphite structure following release. We observe the formation of a highly oriented lonsdaleite within 20 ps, subsequent to compression. This suggests that a diffusionless martensitic mechanism may play a fundamental role in phase transition, as speculated in an early work on this system, and more recent static studies of diamonds formed in impact events.

58 GEOSCIENCES↗
DOE OSTI2020

Efficient and Flexible Hierarchical Data Layouts for a Unified Encoding of Scalar Field Precision and Resolution

To address the problem of ever-growing scientific data sizes making data movement a major hindrance to analysis, we introduce a novel encoding for scalar fields: a unified tree of resolution and precision, specifically constructed so that valid cuts correspond to sensible approximations of the original field in the precision-resolution space. Furthermore, we introduce a highly flexible encoding of such trees that forms a parameterized family of data hierarchies. We discuss how different parameter choices lead to different trade-offs in practice, and show how specific choices result in known data representation schemes such as zfp[52], idx[58], and jpeg2000 [76]. Lastly, we provide system-level details and empirical evidence on how such hierarchies facilitate common approximate queries with minimal data movement and time, using real-world data sets ranging from a few gigabytes to nearly a terabyte in size. Experiments suggest that our new strategy of combining reductions in resolution and precision is competitive with state-of-the-art compression techniques with respect to data quality, while being significantly more flexible and orders of magnitude faster, and requiring significantly reduced resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions

Alchemical relative binding free energy calculations have recently found important applications in drug optimization. A series of congeneric compounds are generated from a preidentified lead compound, and their relative binding affinities to a protein are assessed in order to optimize candidate drugs. While methods based on equilibrium thermodynamics have been extensively studied, an approach based on nonequilibrium methods has recently been reported together with claims of its superiority. However, these claims pay insufficient attention to the basis and reliability of both methods. Here we report a comparative study of the two approaches across a large data set, comprising more than 500 ligand transformations spanning in excess of 300 ligands binding to a set of 14 diverse protein targets. Ensemble methods are essential to quantify the uncertainty in these calculations, not only for the reasons already established in the equilibrium approach but also to ensure that the nonequilibrium calculations reside within their domain of validity. If and only if ensemble methods are applied, we find that the nonequilibrium method can achieve accuracy and precision comparable to those of the equilibrium approach. Compared to the equilibrium method, the nonequilibrium approach can reduce computational costs but introduces higher computational complexity and longer wall clock times. There are, however, cases where the standard length of a nonequilibrium transition is not sufficient, necessitating a complete rerun of the entire set of transitions. This significantly increases the computational cost and proves to be highly inconvenient during large-scale applications. Our findings provide a key set of recommendations that should be adopted for the reliable implementation of nonequilibrium approaches to relative binding free energy calculations in ligand-protein systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Photosynthesis of a Photocatalyst: Single Atom Platinum Captured and Stabilized by an Iron(III) Engineered Defect

Single atom (SA), noble metal catalysts are of interest due to high projected catalytic activity while minimizing cost. Common issues facing many synthesis methodologies include complicated processes, low yields of SA product, and production of mixtures of SA and nanoparticles (NPs). Herein we report a simple, room-temperature synthesis of single Pt-atom decorated, anatase Fe-doped TiO 2 particles that leverages the Fe dopant as an engineered defect site to photodeposit and stabilize atomically dispersed Pt. Both particle morphology and Fe dopant location are based on thermodynamic principles (Gibbs-Wulff construction). CO-DRIFTS (diffuse reflectance infrared Fourier transform spectroscopy) reveals absence of bridge-bonded CO signal, confirming atomically dispersed Pt. XAS (x-ray absorption spectroscopy) of both Pt and Fe indicates Fe-O-Pt bonding that persists through catalytic cycling. Mass balance indicates Pt loading on single particles is 2.5 wt% Pt; single Pt-atom decorated nanoparticle yield is 17%. Pt containing particles show more than an order-of-magnitude increased photo-oxidation efficiency relative to particles containing only Fe. High single-atom-Pt yield, ease of synthesis, and high catalytic activity demonstrate the utility and promise of this method. In conclusion, the principles of this photodeposition synthesis allow for its generalizability towards other SA metals of catalytic interest.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Partially polaron-transformed quantum master equation for exciton and charge transport dynamics

Polaron-transformed quantum master equation (PQME) offers a unified framework to describe the dynamics of quantum systems in both limits of weak and strong couplings to environmental degrees of freedom. Thus, the PQME serves as an efficient method to describe charge and exciton transfer/transport dynamics for a broad range of parameters in condensed or complex environments. However, in some cases, the polaron transformation (PT) being employed in the formulation invokes an over-relaxation of slow modes and results in premature suppression of important coherence terms. A formal framework to address this issue is developed in the present work by employing a partial PT that has smaller weights for low frequency bath modes. In this work, it is shown that a closed form expression of a second order time-local PQME including all the inhomogeneous terms can be derived for a general form of partial PT, although more complicated than that for the full PT. All the expressions needed for numerical calculation are derived in detail. Applications to a model of a two-level system coupled to a bath of harmonic oscillators, with test calculations focused on those due to homogeneous relaxation terms, demonstrate the feasibility and the utility of the present approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fast and programmable locomotion of hydrogel-metal hybrids under light and magnetic fields

The design of soft matter in which internal fuels or an external energy input can generate locomotion and shape transformations observed in living organisms is a key challenge. Such materials could assist in productive functions that may range from robotics to smart management of chemical reactions and communication with cells. In this context, hydrated matter that can function in aqueous media would be of great interest. Here, we report the design of hydrogels containing a scaffold of high–aspect ratio ferromagnetic nanowires with nematic order dispersed in a polymer network that change shape in response to light and experience torques in rotating magnetic fields. The synergistic response enables fast walking motion of macroscopic objects in water on either flat or inclined surfaces and also guides delivery of cargo through rolling motion and light-driven shape changes. The theoretical description of the response to the external energy input allowed us to program specific trajectories of hydrogel objects that were verified experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High pressure induced atomic and mesoscale phase behaviors of one-dimensional TiO 2 anatase nanocrystals

Here, we report the high pressure phase and morphology behavior of ordered anatase titanium dioxide (TiO 2 ) nanocrystal arrays. One-dimensional TiO 2 nanorods and nanorices were synthesized and self-assembled into ordered mesostructures. Their phase and morphological transitions at both atomic scale and mesoscale under pressure were studied using in situ synchrotron wide- and small-angle x-ray scattering (WAXS and SAXS) techniques. At the atomic scale, synchrotron WAXS reveals a pressure-induced irreversible amorphization up to 35 GPa in both samples but with different onset pressures. On the mesoscale, no clear phase transformations were observed up to 20 GPa by synchrotron SAXS. Intriguingly, sintering of TiO 2 nanorods at mesoscale into nano-squares or nano-rectangles, as well as nanorices into nanowires, were observed for the first time by transmission electron microscopy. Such pressure-induced nanoparticle phase-amorphization and morphological changes provide valuable insights for design and engineering structurally stable nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Toward nonthermal control of excited quantum materials: framework and investigations by ultrafast electron scattering and imaging

Quantum material systems upon applying ultrashort laser pulses provide a rich platform to access excited material phases and their transformations that are not entirely like their equilibrium counterparts. The addressability and potential controls of metastable or long-trapped out-of-equilibrium phases have motivated interests both for the purposes of understanding the nonequilibrium physics and advancing the quantum technologies. Thus far, the dynamical spectroscopic probes eminently focus on microscopic electronic and phonon responses. For characterizing the long-range dynamics, such as order parameter fields and fluctuation effects, the ultrafast scattering probes offer direct sensitivity. Bridging the connections between the microscopic dynamics and macroscopic responses is central toward establishing the nonequilibrium physics behind the light-induced phases. Here, we present a path toward such understanding by cross-examining the structure factors associated with different dynamical states obtained from ultrafast electron scattering, imaging, and modeling. We give the basic theoretical framework on describing the non-equilibrium scattering problems and briefly describe how such framework relates to the out-of-equilibrium phenomena. We give effective models outlining the emergences of nonthermal critical points, hidden phases, and non-equilibrium relaxational responses from vacuum-suspended rare-earth tritellurides, tantalum disulfides thin films, and vanadium dioxide nanocrystalline materials upon light excitations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1983

Preconditioners for the spectral multigrid method

The systems of algebraic equations which arise from spectral discretizations of elliptic equations are full and direct solutions of them are rarely feasible. Iterative methods are an attractive alternative because Fourier transform techniques enable the discrete matrix-vector products to be computed with nearly the same efficiency as is possible for corresponding but sparse finite difference discretizations. For realistic Dirichlet problems preconditioning is essential for acceptable convergence rates. A brief description of Chebyshev spectral approximations and spectral multigrid methods for elliptic problems is given. A survey of preconditioners for Dirichlet problems based on second-order finite difference methods is made. New preconditioning techniques based on higher order finite differences and on the spectral matrix itself are presented. The preconditioners are analyzed in terms of their spectra and numerical examples are presented.

Phillips, T. N.↗