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DOE OSTI2025

Chiral edge state control of thermoelectric effects

Thermoelectric responses in two-dimensional electron gases subjected to magnetic fields have the potential to provide unique information about quasiparticle statistics. In this study, we show that chiral edge states play a key role in thermoelectric Hall bar measurements by completely controlling the direction of the internal thermal gradient. To this end, we perform measurements of the magnetothermoelectric responses of cadmium arsenide quantum wells. The magnetothermoelectric responses in the quantum Hall regime agree with theoretical predictions if one considers the role of chiral edge states, which flow in opposite directions on either side of the Hall bar and establish an internal temperature gradient that is perpendicular to the externally applied thermal gradient. We show that the results are self-consistent within this picture under different measurement conditions. We discuss potential applications of the findings, such as in nanoscale control of local temperature gradients and thermoelectric effects along with the characterization of other topological systems with chiral edges states.

Science & Technology - Other Topics↗

DOE OSTI2024

Refining Microstructures in Additively Manufactured Al/Cu Gradients Through TiB 2 Inclusions

Here, the additive manufacture of compositionally graded Al/Cu parts by laser engineered net shaping (LENS) is demonstrated. The use of a blue light build laser enabled deposition on a Cu substrate. The thermal gradient and rapid solidification inherent to selective laser melting enabled mass transport of Cu up to 4 mm from a Cu substrate through a pure Al deposition, providing a means of producing gradients with finer step sizes than the printed layer thicknesses. Divorcing gradient continuity from layer or particle size makes LENS a potentially enabling technology for the manufacture of graded density impactors for ramp compression experiments. Printing graded structures with pure Al, however, was prevented by the growth of Al 2 Cu 3 dendrites and acicular grains amid a matrix of Al 2 Cu. A combination of adding TiB 2 grain refining powder and actively varying print layer composition suppressed the dendritic growth mode and produced an equiaxed microstructure in a compositionally graded part. Material phase was characterized for crystal structure and nanoindentation hardness to enable a discussion of phase evolution in the rapidly solidifying melt pool of a LENS print.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A time-parallel multiple-shooting method for large-scale quantum optimal control

Quantum optimal control plays a crucial role in quantum computing by providing the interface between compiler and hardware. Solving the optimal control problem is particularly challenging for multi-qubit gates, due to the exponential growth in computational complexity with the system's dimensionality and the deterioration of optimization convergence. To ameliorate the computational complexity of time-integration, this paper introduces a multiple-shooting approach in which the time domain is divided into multiple windows and the intermediate states at window boundaries are treated as additional optimization variables. Further, this enables parallel computation of state evolution across time-windows, significantly accelerating objective function and gradient evaluations. Since the initial state matrix in each window is only guaranteed to be unitary upon convergence of the optimization algorithm, the conventional gate trace infidelity is replaced by a generalized infidelity that is convex for non-unitary state matrices. Continuity of the state across window boundaries is enforced by equality constraints. A quadratic penalty optimization method is used to solve the constrained optimal control problem, and an efficient adjoint technique is employed to calculate the gradients in each iteration. We demonstrate the effectiveness of the proposed method through numerical experiments on quantum Fourier transform gates in systems with 2, 3, and 4 qubits, noting a speedup of 80x for evaluating the gradient in the 4-qubit case, highlighting the method's potential for optimizing control pulses in multi-qubit quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

A Systematic Way to Extend the Debye–Hückel Theory beyond Dilute Electrolyte Solutions

An extended Debye–Hückel theory with fourth order gradient term is developed for electrolyte solutions; namely, the electric potential φ(r) of the bulk electrolyte solution can be described by ∇ 2 φ(r) = κ 2 φ(r) + L Q 2 ∇ 4 φ(r), where the parameters κ and L Q are chosen to reproduce the first two roots of the dielectric response function of the bulk solution. Three boundary conditions for solving the electric potential problem are proposed based upon the continuity conditions of involving functions at the dielectric boundary, with which a boundary element method for the electric potential of a solute with a general geometrical shape and charge distribution is derived. Solutions for the electric potential of a spherical ion and a diatomic molecule are found and used to calculate their electrostatic solvation energies. In this work, the validity of the theory is successfully demonstrated when applied to binary as well as multicomponent primitive models of electrolyte solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 1. Characterizing Thermal–Hydrological–Mechanical Processes

Abstract Bentonite clay is widely used in engineered barrier systems for the permanent disposal of high‐level radioactive waste due to its low permeability, high swelling capacity, and thermal stability. However, the complex thermal‐hydrological‐mechanical (THM) processes induced by heating from decaying radioactive waste and hydration from surrounding rock can lead to heterogeneous changes that are difficult to measure and predict. This study develops an Electrical Resistivity Tomography (ERT)‐based framework for monitoring THM processes, progressing from sample‐scale to bench‐scale tests, to inform field‐scale applications. Sample‐scale tests analyzed small bentonite samples under controlled variations in water content, temperature, and porosity to establish fundamental resistivity relationships. Bench‐scale tests involved larger bentonite columns subjected to heating (up to 200°C) and hydration under controlled pressure, simulating repository conditions. ERT measurements, complemented by X‐ray CT imaging, temperature monitoring, and tracing sensors, revealed coupled THM processes, such as hydration‐induced compression, swelling, and thermal gradients, leading to complex resistivity patterns. The results demonstrate the potential of ERT for capturing THM‐induced resistivity changes, though challenges remain in upscaling and quantitative analysis. This study evaluates laboratory test capabilities and proposes future improvements for understanding THM‐induced resistivity responses. A conceptual framework for ERT implementation in field‐scale monitoring is presented, synthesizing findings from both scales and exploring how ERT data can inform long‐term modeling and reduce prediction uncertainties. Overall, this ERT‐based framework offers a robust method for monitoring bentonite buffers, aiding in early issue detection and supporting the safe long‐term disposal of radioactive waste in geological repositories, while highlighting the need for future development. Plain Language Summary Bentonite clay is crucial in engineered barrier systems (EBS) for containing high‐level radioactive waste due to its ability to absorb water, swell, seal and remain stable under high temperatures. When bentonite absorbs water and heats up from radioactive decay, it experiences complex changes in its physical and mechanical properties. Understanding these changes is important for ensuring the long‐term safety and effectiveness of EBS. This study used Electrical Resistivity Tomography (ERT), a non‐invasive method that measures electrical conductivity to monitor these changes during laboratory experiments. The ERT data revealed significant variations in resistivity corresponding to changes in water content, temperature, and density, providing detailed spatial and temporal insights into the behavior of bentonite. These findings enhance our ability to predict the long‐term performance of bentonite barriers, ensuring the safe containment of radioactive waste. By improving our understanding of bentonite's behavior, this research supports the development of more reliable and effective barrier systems for radioactive waste disposal, protecting the environment and public health. Key Points ERT monitoring was employed to capture resistivity changes in bentonite during controlled heating and hydration experiments, providing insights into THM processes ERT data reveal significant resistivity changes correlated with water content, temperature, and mechanical effects, enhancing the understanding of THM dynamics in bentonite This study explores the potential of the framework for application in field‐scale EBS monitoring, emphasizing the need for integrating additional geophysical methods for comprehensive subsurface imaging

Chen, Hang↗

DOE OSTI2025

Impact of Orographic Drag Schemes on East Asia Rainfall

Current generation of climate models often has significant biases in mountainous regions where the gradient of elevation is steep, and the terrain is complex. Potential reasons for these biases include under‐representation of orographic drag process in climate models. In this study, we assess the impact of orographic drag on East Asia rainfall by comparing the impact of a new orographic drag scheme that considers 3D orographic anisotropy (3D‐oro) with a 2‐D scheme in a general circulation model. Two sets of simulations (medium‐range and seasonal forecast) are carried out for the comparison and validation against observation. It is shown that through local/remote forcing of the drag in the mountainous regions, the 3D‐oro alleviates part of the excessive rainfall in west Tibetan Plateau and parts of insufficient rainfall in Southeast China by about 25%∼50% in the January/winter forecasts; it alleviates about 25%∼50% of the rainfall bias in part of south Tibetan Plateau and of East Asia in the July/summer forecasts. The results suggest the importance of improved orographic drag process and its impact in climate modeling for those regions that are prone to significant impact of hydroclimate events.

orographic anisotropy↗

DOE OSTI2023

Design study for a compact, two-stage, laser-plasma-based source of positron beams

Owing to their large accelerating gradients, plasma-based accelerators have attracted considerable interest as potential drivers for future, compact electron–positron colliders. Despite great progress achieved in plasma-based electron acceleration, positron acceleration still remains a challenging task, with an efficient positron source being the prerequisite for such acceleration. Here a concept for a compact, two-stage plasma-based positron source is discussed. In the first stage the positrons are created by a multi GeV electron beam produced by a laser-plasma accelerator interacting with a solid density foil. In the second stage the positrons are captured and accelerated in a plasma wave driven by either an electron beam or a laser pulse. Three potential configurations of such a source are considered: (i) a single electron beam is used for both the creation of positrons in the foil and for driving the wakefield in the second stage; (ii) a train of two electron beams is used: the positrons produced by the trailing beam in the foil are captured and accelerated in the second stage by the plasma wave generated by the leading beam; and (iii) a single electron beam is used to produce positrons in the foil and an independent laser pulse is coupled to the second stage to drive the plasma wave. In conclusion, these three configurations show different degrees of effectiveness with positron capture efficiency, varying from less than a percent to almost half of all produced positrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Nitrification is a minor source of nitrous oxide (N 2 O) in an agricultural landscape and declines with increasing management intensity

Abstract The long‐term contribution of nitrification to nitrous oxide (N 2 O) emissions from terrestrial ecosystems is poorly known and thus poorly constrained in biogeochemical models. Here, using Bayesian inference to couple 25 years of in situ N 2 O flux measurements with site‐specific Michaelis–Menten kinetics of nitrification‐derived N 2 O, we test the relative importance of nitrification‐derived N 2 O across six cropped and unmanaged ecosystems along a management intensity gradient in the U.S. Midwest. We found that the maximum potential contribution from nitrification to in situ N 2 O fluxes was 13%–17% in a conventionally fertilized annual cropping system, 27%–42% in a low‐input cover‐cropped annual cropping system, and 52%–63% in perennial systems including a late successional deciduous forest. Actual values are likely to be <10% of these values because of low N 2 O yields in cultured nitrifiers (typically 0.04%–8% of NH 3 oxidized) and competing sinks for available in situ. Most nitrification‐derived N 2 O was produced by ammonia‐oxidizing bacteria rather than archaea, who appeared responsible for no more than 30% of nitrification‐derived N 2 O production in all but one ecosystem. Although the proportion of nitrification‐derived N 2 O production was lowest in annual cropping systems, these ecosystems nevertheless produced more nitrification‐derived N 2 O (higher V max ) than perennial and successional ecosystems. We conclude that nitrification is minor relative to other sources of N 2 O in all ecosystems examined.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

NeuroFEM

SAND2025-00525O NeuroFEM is a software tool that demonstrates a neuromorphic algorithm for solving finite element problems. It sets up a 2D finite element problem for the Poisson equation on a disk, constructs synaptic matrices, and simulates neural dynamics to solve the resulting sparse linear system. The software illustrates how the algorithm converges to the solution and plots the results, showcasing a neuromorphic counterpart to traditional methods like Conjugate Gradient or GMRES. This tool is designed to highlight the potential of neuromorphic algorithms for solving sparse linear systems, which are prevalent in various computational applications. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗

DOE OSTI2023

Resolving intragranular stress fields in plastically deformed titanium using point-focused high-energy diffraction microscopy

Abstract The response of a polycrystalline material to a mechanical load depends not only on the response of each individual grain, but also on the interaction with its neighbors. These interactions lead to local, intragranular stress concentrations that often dictate the initiation of plastic deformation and consequently the macroscopic stress–strain behavior. However, very few experimental studies have quantified intragranular stresses across bulk, three-dimensional volumes. In this work, a synchrotron X-ray diffraction technique called point-focused high-energy diffraction microscopy (pf-HEDM) is used to characterize intragranular deformation across a bulk, plastically deformed, polycrystalline titanium specimen. The results reveal the heterogenous stress distributions within individual grains and across grain boundaries, a stress concentration between a low and high Schmid factor grain pair, and a stress gradient near an extension twinning boundary. This work demonstrates the potential for the future use of pf-HEDM for understanding the local deformation associated with networks of grains and informing mesoscale models. Graphical abstract

36 MATERIALS SCIENCE↗

DOE OSTI2024

2024 OES-Environmental 2024 State of the Science Report, Chapter 2: Progress in Understanding Environmental Effects of Marine Renewable Energy

Over the past two decades, researchers, in collaboration with the marine renewable energy (MRE) industry and regulatory agencies, have examined the potential effects of MRE, focusing on the stressor-receptor approach to categorize the most significant potential risks for tidal stream, riverine, persistent ocean currents, and wave energy devices (Copping et al. 2024). Recent interest in examining potential effects of ocean thermal energy conversion (OTEC) and salinity gradient energy production has initiated investigations in those areas as well.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

Data from: Nitrification is a minor source of nitrous oxide (N2O) in an agricultural landscape and declines with increasing management intensity

The long-term contribution of nitrification to nitrous oxide (N2O) emissions from terrestrial ecosystems is poorly known and thus poorly constrained in biogeochemical models. Here, using Bayesian inference to couple 25 years of in situ N2O flux measurements with site-specific Michaelis-Menten kinetics of nitrification-derived N2O, we test the relative importance of nitrification-derived N2O across six cropped and unmanaged ecosystems along a management intensity gradient in the U.S. Midwest. We found that the maximum potential contribution from nitrification to in situ N2O fluxes was 13-17% in a conventionally fertilized annual cropping system, 27-42% in a low-input cover-cropped annual cropping system, and 52-63% in perennial systems including a late successional deciduous forest. Actual values are likely to be less than 10% of these values because of low N2O yields in cultured nitrifiers (typically 0.04 to 8% of NH3 oxidized) and competing sinks for available NH4+ in situ. Most nitrification-derived N2O was produced by ammonia oxidizing bacteria (AOB) rather than archaea (AOA), who appeared responsible for no more than 30% of nitrification-derived N2O production in all but one ecosystem. Although the proportion of nitrification-derived N2O production was lowest in annual cropping systems, these ecosystems nevertheless produced more nitrification-derived N2O (higher Vmax) than perennial and successional ecosystems. We conclude that nitrification is minor relative to other sources of N2O in all ecosystems examined.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1971

Fabrication of titanium thermal protection system panels by the NOR-Ti-bond process

A method for fabricating titanium thermal protection system panels is described. The method has the potential for producing wide faying surface bonds to minimize temperature gradients and thermal stresses resulting during service at elevated temperatures. Results of nondestructive tests of the panels are presented. Concepts for improving the panel quality and for improved economy in production are discussed.

Wells, R. R.↗

NASA NTRS1975

Research and development of low cost processes for integrated solar arrays

Si reduction, purification and sheet generation work has been concentrated on gaining information about a reduction process combined with purification (higher purity arc furnace with gas blowing and gradient freezing), transport process with purification and polycrystal sheet growth potential (SiF2), plastic deformation for sheet generation, and float zone sheet recrystallization.

Wolf, M.↗

NASA NTRS1988

Daily spectral energy conversions of the global circulation during 10-27 January 1979

A modified version of ECMWF Level III-b analyses is used to examine the energetics of the daily low and middle latitude wave activity that occurred over the globe during part of FGGE. The results indicate that the eddy available potential is increased by sensible heat transport down the temperature gradient at all wavenumbers; it is immediately converted to eddy kinetic energy through warmer air rising and/or colder air sinking. In the present study, particular attention is given to Southern Hemispheric energetics.

Huang, Huo-Jin↗

NASA NTRS1985

A time dependent anatomically detailed model of cardiac conduction

In order to understand the determinants of transitions in cardiac electrical activity from normal patterns to dysrhythmias such as ventricular fibrillation, we are constructing an anatomically and physiologically detailed finite element simulation of myocardial electrical propagation. A healthy human heart embedded in paraffin was sectioned to provide a detailed anatomical substrate for model calculations. The simulation of propagation includes anisotropy in conduction velocity due to fiber orientation as well as gradients in conduction velocities, absolute and relative refractory periods, action potential duration and electrotonic influence of nearest neighbors. The model also includes changes in the behaviour of myocardial tissue as a function of the past local activity. With this model, we can examine the significance of fiber orientation and time dependence of local propagation parameters on dysrhythmogenesis.

Computer Simulation↗

NASA NTRS2008

Thermally Actuated Hydraulic Pumps

Thermally actuated hydraulic pumps have been proposed for diverse applications in which direct electrical or mechanical actuation is undesirable and the relative slowness of thermal actuation can be tolerated. The proposed pumps would not contain any sliding (wearing) parts in their compressors and, hence, could have long operational lifetimes. The basic principle of a pump according to the proposal is to utilize the thermal expansion and contraction of a wax or other phase-change material in contact with a hydraulic fluid in a rigid chamber. Heating the chamber and its contents from below to above the melting temperature of the phase-change material would cause the material to expand significantly, thus causing a substantial increase in hydraulic pressure and/or a substantial displacement of hydraulic fluid out of the chamber. Similarly, cooling the chamber and its contents from above to below the melting temperature of the phase-change material would cause the material to contract significantly, thus causing a substantial decrease in hydraulic pressure and/or a substantial displacement of hydraulic fluid into the chamber. The displacement of the hydraulic fluid could be used to drive a piston. The figure illustrates a simple example of a hydraulic jack driven by a thermally actuated hydraulic pump. The pump chamber would be a cylinder containing encapsulated wax pellets and containing radial fins to facilitate transfer of heat to and from the wax. The plastic encapsulation would serve as an oil/wax barrier and the remaining interior space could be filled with hydraulic oil. A filter would retain the encapsulated wax particles in the pump chamber while allowing the hydraulic oil to flow into and out of the chamber. In one important class of potential applications, thermally actuated hydraulic pumps, exploiting vertical ocean temperature gradients for heating and cooling as needed, would be used to vary hydraulic pressures to control buoyancy in undersea research vessels. Heretofore, electrically actuated hydraulic pumps have been used for this purpose. By eliminating the demand for electrical energy for pumping, the use of the thermally actuated hydraulic pumps could prolong the intervals between battery charges, thus making it possible to greatly increase the durations of undersea exploratory missions.

Jones, Jack↗

NASA NTRS2024

Comparative Analysis of Type III Radio Bursts and Solar Flares: Spatial Localization and Correlation with Solar Flare Intensity

We present a comprehensive study of type III radio bursts and their association with solar flares of magnitude M1.0 and larger, as observed by four widely separated spacecraft (Parker Solar Probe, Solar Orbiter, STEREO-A, and Wind). Our main focus is the introduction and validation of two methods for localizing radio bursts using the available multispacecraft data. The first method utilizes intensity fitting with a circular Gaussian distribution, while the second method is based on the time arrival of radio bursts. We demonstrate the effectiveness of these methods through the analysis of a single type III burst event and compare their results with the traditional radio triangulation technique. Furthermore, we conduct a statistical study of 17 type III bursts associated with M- and X-class solar flares in years 2020–2022. Our findings suggest a possible correlation between solar flare intensities and longitudes, with east limb flares tending to be weaker than west limb flares. We also observe a systematic drift of radio burst longitudes toward the east, potentially explained by a poleward component of the local density gradient. Our results suggest a strong correlation between solar flare intensities and radio burst properties, enhancing our understanding of the relationship between solar flares and type III radio bursts.

Radio astronomy↗