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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 667 records · Page 37

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DOE OSTI2020

Electron Beam Infrared Nano-Ellipsometry of Individual Indium Tin Oxide Nanocrystals

Leveraging recent advances in electron energy monochromation and aberration correction, we record the spatially resolved infrared plasmon spectrum of individual tin-doped indium oxide nanocrystals using electron energy-loss spectroscopy (EELS). Both surface and bulk plasmon responses are measured as a function of tin doping concentration from 1–10 atomic percent. Furthermore, these results are compared to theoretical models, which elucidate the spectral detuning of the same surface plasmon resonance feature when measured from aloof and penetrating probe geometries. We additionally demonstrate a unique approach to retrieving the fundamental dielectric parameters of individual semiconductor nanocrystals via EELS. This method, devoid from ensemble averaging, illustrates the potential for electron-beam ellipsometry measurements on materials that cannot be prepared in bulk form or as thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Hybrid MBE Route to Adsorption-Controlled Growth of BaTiO 3 Membranes with Robust Polarization Switching

Freestanding ferroelectric membranes are promising for flexible electronics, nonvolatile memory, photonics, and spintronics, but their synthesis is challenged by the need for reproducibility with precise stoichiometric control. Here, we demonstrate the adsorption-controlled growth of single-crystalline, epitaxial BaTiO 3 films by hybrid molecular beam epitaxy (MBE) on a binary oxide sacrificial layer. Using a simple water-droplet lift-off method, we obtained submillimeter- to millimeter-sized membranes that retained crystallinity, as confirmed by high-resolution X-ray diffraction, and exhibited robust tetragonal symmetry, as verified by Raman spectroscopy. Impedance spectroscopy confirmed a high dielectric constant of ∼1340, reflecting the robust dielectric response of the membranes. Ferroelectric functionality was revealed by piezoresponse force microscopy (PFM) and further verified by polarization-electric field (P-E) loop measurements with Positive-Up-Negative-Down (PUND). The P-E loops exhibited a remnant polarization of ∼5 μC cm –2 and a coercive field of ∼63 kV cm –1 . Furthermore, these results were interpreted in relation to c- and a-domain configurations.

Raman spectroscopy↗

DOE OSTI2020

Visualizing Charge Transport and Nanoscale Electrochemistry by Hyperspectral Kelvin Probe Force Microscopy

Charge-transport and electrochemical processes are heavily influenced by the local microstructure. Kelvin probe force microscopy (KPFM) is a widely used technique to map electrochemical potentials at the nanometer scale; however, it offers little information on local charge dynamics. In this study, we implement a hyperspectral KPFM approach for spatially mapping bias-dependent charge dynamics in timescales ranging from the sub-millisecond to the second regime. As a proof of principle, we investigate the role mobile surface charges play in a three-unit-cell LaAlO 3 /SrTiO 3 oxide heterostructure. We explore machine learning approaches to assist with visualization, pattern recognition, and interpretation of the information-rich data sets. Linear unmixing methods reveal hidden bias-dependent interfacial processes, most likely water splitting, which are essentially unnoticed by functional fitting of the dynamic response alone. Hyperspectral KPFM will be beneficial for investigating nanoscale charge transport and local reactivity in systems involving a possible combination of electronic, ionic, and electrochemical phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Strong Correspondence in Evapotranspiration and Carbon Dioxide Fluxes Between Different Eddy Covariance Systems Enables Quantification of Landscape Heterogeneity in Dryland Fluxes

Abstract The eddy covariance method is widely used to investigate fluxes of energy, water, and carbon dioxide at landscape scales, providing important information on how ecological systems function. Flux measurements quantify ecosystem responses to environmental perturbations and management strategies, including nature‐based climate‐change mitigation measures. However, due to the high cost of conventional instrumentation, most eddy covariance studies employ a single system, limiting spatial representation to the flux footprint. Insufficient replication may be limiting our understanding of ecosystem behavior. To address this limitation, we deployed eight lower‐cost eddy covariance systems in two clusters around two conventional eddy covariance systems in the Chihuahuan Desert of North America for a period of 2 years. These dryland settings characterized by large temperature variations and relatively low carbon dioxide fluxes represented a challenging setting for eddy covariance. We found very good closure of energy and water balance across all systems (within ±9% of unity). We found very good correspondence between the lower‐cost and conventional systems' fluxes of sensible heat (with concordance correlation coefficient (CCC) of ≥0.87), latent energy (evapotranspiration; CCC ≥ 0.89), and useful correspondence in the net ecosystem exchange ((NEE); with CCC ≥ 0.4) at the daily temporal resolution. Relative to the conventional systems, the low‐frequency systems were characterized by a higher level of random error, particularly in the NEE fluxes. Lower‐cost systems can enable wider deployment affording better replication and sampling of spatiotemporal variability at the expense of greater measurement noise that might be limiting for certain applications. Replicated eddy covariance observations may be useful when addressing gaps in the existing monitoring of critical and underrepresented ecosystems and for measuring areas larger than a single flux footprint.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Methane and Carbon Dioxide Fluxes in a Temperate Tidal Salt Marsh: Comparisons Between Plot and Ecosystem Measurements

Tidal wetlands are comprised of complex interdependent pathways where measurements of carbon exchange are often scale dependent. Common data collection methods (i.e., chambers and eddy covariance) are inherently constrained to different spatial and temporal scales which could generate biased information for applications of carbon accounting, identifying functional relationships and predicting future responses to climate change. Consequently, it is needed to systematically evaluate measurements derived from multiple approaches to identify differences and how techniques complement each other to reconcile interpretations. For our study, to accomplish this, we tested ecosystem-scale eddy covariance with plot-scale chamber measurements within a temperate salt marsh. We found good agreement (R 2 = 0.71–0.95) when comparing measurements of CH 4 emissions and CO 2 exchange but this agreement was dependent upon canopy phenology with discrepancies mainly arising during senescence and dormancy phenophases. The environmental drivers for CH 4 and CO 2 fluxes were mostly preserved across different measurement techniques, but the number of drivers increases while their individual strength decreases at the ecosystem scale. Empirical upscaling models parameterized with chamber measurements overestimated annual net ecosystem exchange (NEE; 108%) and gross primary production (GPP; 12%) while underestimating ecosystem respiration (Reco; 14%) and CH 4 emissions (69%) compared to eddy covariance measurements. Our results suggest that the environmental complexity of CH 4 and CO 2 fluxes in salt marshes may be underestimated by chamber-based measurements, and highlights how different techniques are complementary while considering limitations at each level of measurement.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

The truncated Wigner approximation to quantum dynamics in phase space is explored in the context of computing vibronic line shapes for monomer linear optical spectra. We consider multiple model potential forms including a shifted harmonic oscillator with both equal and unequal frequencies on the ground and excited state potentials as well as a shifted Morse potential model. For the equal-frequency shifted harmonic oscillator model, we derive an analytic expression for the exact vibronic line shape that emphasizes the importance of using a quantum mechanical distribution of phase space initial conditions. For the unequal-frequency shifted harmonic oscillator model, we are no longer able to obtain an exact expression for the vibronic line shape in terms of independent deterministic classical trajectories. We show how one can rigorously account for corrections to the truncated Wigner approximation through nonlinear responses of the line shape function to momentum fluctuations along a classical trajectory and demonstrate the qualitative improvement in the resulting spectrum when the leading-order quantum correction is included. Finally, we numerically simulate absorption spectra of a highly anharmonic shifted Morse potential model. We find that, while finite quantization and the dissociation limit are captured with reasonable accuracy, there is a qualitative breakdown of the quasi-classical trajectory ensemble’s ability to describe the vibronic line shape when the relative shift in Morse potentials becomes large. The work presented here provides clarity on the origin of unphysical negative features known to contaminate absorption spectra computed with quasi-classical trajectory ensembles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Expanded capabilities of the CarMa code in modeling resistive wall mode dynamics with 3-D conductors

In this work, an improved version of the CarMa code is presented, called CarMa-D, for the analysis of resistive wall modes (RWMs) in fusion devices, simultaneously considering the effects of volumetric three-dimensional conducting structures, plasma dynamics, toroidal rotation or drift-kinetic damping. Unlike static CarMa, CarMa-D does not rely on the simplifying assumptions such as neglecting the plasma mass, toroidal rotation and kinetic damping. The new coupling strategy is based on matrix-based Padé rational functions approximation of plasma a response. The arising mathematical model is formally equivalent to the original CarMa model, but with a higher number of degrees of freedom to model the dynamics of the plasma. CarMa-D overcomes the main limitations of the original CarMa, in particular: (i) the massless assumption for the plasma is removed, allowing modeling of global modes growing both on ideal kink time scales and in the typical RWM growth rate regime, with a suitable treatment of the model; (ii) the effects of toroidal plasma flow and drift kinetic damping can be included into the new model, providing a powerful tool to study macroscopic phenomena where both plasma dynamics and 3-D conducting structures play important roles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Calculations of electronic excitation by protons and alpha particles in silicon

This paper presents an ab initio method of calculating the valence electron contribution to the stopping and interaction cross sections of swift ions in matter using linear response calculations of the dielectric function in crystals. We estimate the contribution to the stopping and cross sections by repeated electron capture and stripping of the projectile ion by the medium. We also predict the electronic stopping of protons and alpha particles in silicon and compare to measured values. The predictions generally agree with the data at ion speeds greater than 1 atomic unit. We find that electron capture and stripping is at most a small contribution to the stopping for both ions studied.

electron excitation, silicon, nuclear interactions↗

DOE OSTI2021

First-principles modeling of plasmons in aluminum under ambient and extreme conditions

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. In this work, we highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

A Method of Moments Wide Band Adaptive Rational Interpolation Method for High-Quality Factor Resonant Cavities

A new adaptive rational interpolation method is proposed to obtain the wideband frequency response of a resonant cavity simulated with the method of moments (MoM). This interpolation method uses both the Loewner matrix to construct a rational expression for the solution vector of MoM’s matrix system and an error estimator generated by the solution vectors and their derivatives. This error estimator is implemented in the adaptive procedure to gain a minimum set of frequencies and solution vectors required in the interpolation. The resulting set of frequencies and solution vectors is applied to interpolate other system variables, such as shielding effectiveness and input impedance. Here numerical results of a slotted cylindrical cavity supporting high-quality factor resonances are presented, showing that the new rational interpolation method is accurate and efficient in interpolating the complicated resonant response of the solution vector functions.

42 ENGINEERING↗

DOE OSTI2022

Ransomware Exercise Phase 2 Executive Briefing [Slides]

In 2021: Los Alamos National Laboratory (LANL) conducted a Technical Ransomware Event (Phase 1). Phase 1 activities to restore to operations were successful, mission essential functions were restored. All incident response notifications derived during Phase 1 were completed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

SyPro Poplar: Improving Poplar Biomass Production under Abiotic Stress Conditions: an Integrated Omics, Bioinformatics, Synthetic Biology and Genetic Engineering Approach (Final Report)

SyPro Poplar: Improving Poplar Biomass Production under Abiotic Stress Conditions: an Integrated Omics, Bioinformatics, Synthetic Biology and Genetic Engineering Approach In the SyPro Poplar project, we aimed to integrate omics, bioinformatics, synthetic biology, and genetic engineering approaches to develop transgenic poplar trees with sustained photosynthetic activity and increased biomass production under individual and the simultaneous occurrence of water deficit, increased soil salinity, and elevated temperatures. Specifically, we intended to (i) study the functions of selected stress-responsive genes at tissue and cell type-specific levels, (ii) discover novel motifs and construct stress-responsive synthetic promoters, and (iii) use these promoters to drive the expression of genes shown to confer abiotic stress tolerance in a variety of crops and develop abiotic stress-tolerant poplars in a coordinated fashion.

09 BIOMASS FUELS↗

DOE OSTI2024

Hydrogen Effects on Cladding Performance during Simulated Loss of Coolant Accident Testing

Fresh Zircaloy cladding segments were charged with hydrogen and subjected to simulated Loss of Coolant Accident (LOCA) conditions to assess the impact of hydrogen on the cladding mechanical performance and rupture resistance. The cladding rupture temperature decreased by 10 °C for every 100 wppm H added into the system for two different internal pressurization cases. Post-test analysis showed a loss of ductility with increasing hydrogen content, evident through decreased balloon sizes, smaller rupture openings, and sharper rupture interfaces. Digital image correlation was used to map the cladding strain in situ for two cladding segments. An elevated intermediate temperature uniform strain was visible for the hydride cladding, occurring prior to the decreased ductility during balloon and rupture determined from posttest fractography and microscopy. The thermal stability of Zr alloys as a function of hydrogen concentration and the thermal stability of Zr hydride as a function of temperature are likely responsible for the uniform deformation behavior at intermediate temperatures. The present framework for rapid assessment of hydrogen effects on cladding rupture can be utilized as an initial comparison to high burnup cladding thermomechanical response to a LOCA, where local regions may contain high concentrations of precipitated Zr hydride phase.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Hydrogen Effects on Cladding Performance during Simulated Loss of Coolant Accident Testing

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Dynamic Multipoles in the RCS

The Rapid Cycling Synchrotron (RCS) of the Electron--Ion Collider (EIC) will accelerate polarized electrons up to 18 GeV at a repetition rate of 1 Hz. Dynamic multipoles driven by eddy currents in the vacuum chamber can affect beam dynamics and polarization preservation during the energy ramp. Building on the analytical treatment of S.Y. Lee for a ramped normal-conducting dipole magnet, we use conformal transformations to derive compact expressions for dynamic multipoles in higher-order ramped magnets with circular beam pipes. We further derive analytical frequency-domain transfer functions for both self-response and cross-response multipoles, providing compact dynamical models for their evolution during arbitrary ramp waveforms. The resulting analytical predictions are benchmarked against finite-element simulations, including the effects of practical pole geometry and beam-pipe misalignment. Finally, the expected dynamic multipoles in the RCS magnets are estimated and their implications for beam dynamics and polarization preservation are discussed.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

M/P Ratios—A Call for Consistency

This is an article for the Illuminating Engineering Society's LD+A magazine. It addresses Melanopic/Photopic ratios, a metric that roughly calculates the portion of the visible spectrum from a light source that contributes to the ipRGC response, relative to the traditional photopic response. The paper explains weighting functions, and that there are four ways to calculate M/P ratios. These four methods produce different values, so it is incumbent on recommendations for M/P ratios (usually for health-related design) to list the method to use. Better still, the lighting and medical communities should standardize on one approach.

M/P ratios, melanopic/photopic ratios, spectral we↗

DOE OSTI2021

Heat transport in liquid water from first-principles and deep neural network simulations

In this work, we compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the electronic ground state of density functional theory (DFT) and the corresponding analytical expression is used for the energy flux. In the other, the PES is represented by a deep neural network (DNN) trained on DFT data, whereby the PES has an explicit local decomposition and the energy flux takes a particularly simple expression. By virtue of a gauge invariance principle, established by Marcolongo, Umari, and Baroni, the two approaches should be equivalent if the PES were reproduced accurately by the DNN model. We test this hypothesis by calculating the thermal conductivity, at the GGA (PBE) level of theory, using the direct formulation and its DNN proxy, finding that both approaches yield the same conductivity, in excess of the experimental value by approximately 60%. Besides being numerically much more efficient than its direct DFT counterpart, the DNN scheme has the advantage of being easily applicable to more sophisticated DFT approximations, such as meta-GGA and hybrid functionals, for which it would be hard to derive analytically the expression of the energy flux. We find in this way that a DNN model, trained on meta-GGA (SCAN) data, reduces the deviation from experiment of the predicted thermal conductivity by about 50%, leaving the question open as to whether the residual error is due to deficiencies of the functional, to a neglect of nuclear quantum effects in the atomic dynamics, or, likely, to a combination of the two.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Conditional Karhunen–Loève regression model with Basis Adaptation for high-dimensional problems: Uncertainty quantification and inverse modeling

Here, we propose a methodology for improving the accuracy of surrogate models of the observable response of physical systems as a function of the systems’ spatially heterogeneous parameter fields, with applications to uncertainty quantification and parameter estimation in high-dimensional problems. Practitioners often formulate finite-dimensional representations of spatially heterogeneous parameter fields using truncated unconditional Karhunen–Loève expansions (KLEs) for a certain choice of unconditional covariance kernel and construct surrogate models of the observable response with respect to the KLE coefficients. When direct measurements of the parameter fields are available, we propose improving the accuracy of these surrogate models by representing the parameter fields via conditional Karhunen-Loève expansions (CKLEs). CKLEs are constructed by conditioning the covariance kernel of the unconditional expansion on the direct measurements of the parameter field via Gaussian process regression, and then truncating the corresponding KLE. We apply the proposed methodology to constructing surrogate models via the Basis Adaptation (BA) method of the stationary hydraulic head response, measured at spatially discrete observation locations, of a groundwater flow model of the Hanford Site, as a function of the 1000-dimensional representation of the model’s log-transmissivity field. We find that BA surrogate models of the hydraulic head based on CKLEs are more accurate than BA surrogate models based on unconditional expansions for forward uncertainty quantification tasks. Furthermore, we find that inverse estimates of the hydraulic transmissivity field computed using CKLE-based BA surrogate models are more accurate than those computed using unconditional BA surrogate models.

97 MATHEMATICS AND COMPUTING↗