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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 235 records · Page 13

Quantifying microbial control of soil organic matter dynamics at macrosystem scales

Soil organic matter (SOM) stocks, decomposition and persistence are largely the product of controls that act locally. Yet the controls are shaped and interact at multiple spatiotemporal scales, from which macrosystem patterns in SOM emerge. Theory on SOM turnover recognizes the resulting spatial and temporal conditionality in the effect sizes of controls that play out across macrosystems, and couples them through evolutionary and community assembly processes. For example, climate history shapes plant functional traits, which in turn interact with contemporary climate to influence SOM dynamics. Selection and assembly also shape the functional traits of soil decomposer communities, but it is less clear how in turn these traits influence temporal macrosystem patterns in SOM turnover. Here, we review evidence that establishes the expectation that selection and assembly should generate decomposer communities across macrosystems that have distinct functional effects on SOM dynamics. Representation of this knowledge in soil biogeochemical models affects the magnitude and direction of projected SOM responses under global change. Yet there is high uncertainty and low confidence in these projections. To address these issues, we make the case that a coordinated set of empirical practices are required which necessitate (1) greater use of statistical approaches in biogeochemistry that are suited to causative inference; (2) long-term, macrosystem-scale, observational and experimental networks to reveal conditionality in effect sizes, and embedded correlation, in controls on SOM turnover; and (3) use of multiple measurement grains to capture local- and macroscale variation in controls and outcomes, to avoid obscuring causative understanding through data aggregation. Here, when employed together, along with process-based models to synthesize knowledge and guide further empirical work, we believe these practices will rapidly advance understanding of microbial controls on SOM and improve carbon cycle projections that guide policies on climate adaptation and mitigation.

59 BASIC BIOLOGICAL SCIENCES↗

On the quality of tape-cast thin films of sulfide electrolytes for solid-state batteries

All-solid-state lithium batteries (ASSLBs) have the potential to increase energy density, improve safety, and allow for lower manufacturing costs compared to conventional, liquid-based Li-ion batteries. The thickness of solid electrolyte (SE) layer dictates the cell-level energy density and it is desirable to make the SE layer as thin as possible while maintaining uniformity and defect-free. Manufacturing a high- quality, thin sulfide SE layer at large-scale, however, is challenging. Previous studies have addressed the compatibility of materials used for manufacturing thin sulfide SE films, paving the way for further investigation of processing conditions and film quality. Here we report a strong correlation between the solid loading of dispersions and the quality of tape-casted thin sulfide SE films. We also demonstrate a method for quantifying the quality of thin SE films by observing both pin-hole defects and larger heterogeneous agglomerations of particles in the films. Our thin sulfide SE films containing ~5 wt% binder are defect-free and show similar ionic conductivity compared to a cold-pressed, binder-free, thick SE pellet, resulting in an ~11X reduction of area specific resistance. Here, this work on the solid loading of the dispersion used in a scalable tape casting process provides insight for manufacturing high-quality, thin sulfide SE films and to increase the cell-level energy density of ASSLB.

36 MATERIALS SCIENCE↗

Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering

Enhancing proton transport in polymer electrolytes is crucial for advancing next-generation solid-state batteries, yet our understanding of proton conductivity in nonaqueous environments remains limited due to a lack of atomic-scale insights. Here, in this study, we investigated the atomic-scale dynamics of 1,2,3-triazole, a small molecule capable of dynamic hydrogen bonding, as a model system for proton hopping in nonaqueous environments. Using the real-space correlation function determined by the double Fourier transformation of inelastic neutron scattering spectra, we identified that the self-motion of protons and intermolecular dynamics occur on comparable time scales. Furthermore, we observed that the activation energy associated with the intermolecular dynamics matches the energy barrier for molecular rotations determined through Density Functional Theory calculations. These findings underscore the importance of controlling molecular dynamics at the atomic scale to control proton transport. Additionally, we demonstrated that intermolecular dynamics in systems involving protons can be studied using inelastic neutron scattering even without deuteration, thereby providing a broader avenue for studying atomic-scale dynamics in soft matter systems.

Shinohara, Yuya [Oak Ridge National Laboratory (OR↗

Theory of the thermionic current beyond the traditional space charge limit enabled by trapped ions in the virtual cathode

We show that trapped ions in virtual cathode potential wells can raise the transmitted current of emitted electrons into a plasma much closer to the full emission than is predicted by cathode sheath theories without trapped ions. The transmitted current is controlled by the well barrier voltage, which must adjust to balance the creation of low-energy ions within the well, and their loss. Our model considers the case of a plasma-facing cathode where trapped ions are created passively via charge-exchange collisions and lost passively via thermal leakage over the well. We quantify these rates and estimate the current in terms of system parameters for thermionic emission into a plasma with several cathode geometries. A general prediction is that the current as a function of emitted flux does not saturate at the traditional space charge limit (the onset of a well) but can reach far higher values until the trapped ion balance breaks down, causing instability. The maximum stable current depends on parameters but in principle can be arbitrarily high if active techniques are used to manipulate the trapped ion balance. We conclude that major improvements in plasma technologies with hot cathodes might be achieved by optimizing the current enhancement enabled by trapped ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Neutrino-assisted early dark energy: theory and cosmology

Abstract The tension between measurements of the Hubble constant obtained at different redshifts may provide a hint of new physics active in the relatively early universe, around the epoch of matter-radiation equality. A leading paradigm to resolve the tension is a period of early dark energy, in which a scalar field contributes a subdominant part of the energy budget of the universe at this time. This scenario faces significant fine-tuning problems which can be ameliorated by a non-trivial coupling of the scalar to the standard model neutrinos. These become non-relativistic close to the time of matter-radiation equality, resulting in an energy injection into the scalar that kick-starts the early dark energy phase, explaining its coincidence with this seemingly unrelated epoch. We present a minimal version of this neutrino-assisted early dark energy model, and perform a detailed analysis of its predictions and theoretical constraints. We consider both particle physics constraints — that the model constitute a well-behaved effective field theory for which the quantum corrections are under control, so that the relevant predictions are within its regime of validity — and the constraints provided by requiring a consistent cosmological evolution from early through to late times. Our work paves the way for testing this scenario using cosmological data sets.

Astronomy & Astrophysics↗

Designing strong and tunable magnetoelectric coupling in 2D trilayer heterostructures

Abstract The quest for electric-field control of nanoscale magnetic states such as skyrmions, which would impact the field of spintronics, has led to a challenging search for multiferroic materials or structures with strong magnetoelectric coupling and efficient electric-field control. Here we report a theoretical prediction that such phenomena can be realized in two-dimensional (2D) bilayer FE/PMM and trilayer FE/PMM/FE heterostructures (two-terminal and three-terminal devices), where FE is a 2D ferroelectric and PMM is a polar magnetic metal with strong spin–orbit coupling. Such a PMM has strong Dzyaloshinskii-Moriya interactions (DMI) that can generate skyrmions, while the FE can generate strong magnetoelectric coupling through polarization-polarization interactions. In trilayer heterostructures, contact to the metallic PMM layer enables multiple polarization configurations for electric-field control of skyrmions. We report density-functional-theory calculations for particular material choices that demonstrate the effectiveness of these arrangements, with the key driver being the polarization-polarization interactions between the PMM and FE layers. The present findings provide a method to achieve strong magnetoelectric coupling in the 2D limit and a new perspective for the design of related spintronics.

Materials Science↗

Many-Electron System on Helium and Color Center Spectroscopy

Electrons on the helium surface display sharp resonant absorption lines related to the transitions between the subbands of quantized motion transverse to the surface. A magnetic field parallel to the surface strongly affects the absorption spectrum.We show that the effect results from admixing the intersubband transitions to the in-plane quantum dynamics of the strongly correlated electron liquid or a Wigner crystal. This is similar to the admixing of electron transitions in color centers to phonons. Furthermore, the spectrum permits a direct characterization of the many-electron dynamics and also enables testing the theory of color centers in a system with controllable coupling.

36 MATERIALS SCIENCE↗

Predictive Integrated Modeling of Heated Tokamak Plasmas (Final Technical Report)

The research carried out by the Lehigh University fusion group during this reporting period: (1) Self-consistent predictive core-pedestal ITER scenario modeling; (2) Microtearing instabilities and electron thermal transport in standard and spherical tokamak discharges; (3) Neural network model of the Multi-Mode anomalous transport module; (4) Anomalous transport in KSTAR, JET, EAST, Alcator C-Mod and DIII-D discharges; (5) Theory for transport in magnetized plasmas; (6) Control-oriented modeling of the q-profile dynamic response in preparation for advanced scenario control in KSTAR and in EAST; (7) Modeling of edge harmonic oscillation in DIII-D QH mode discharges; (8) Elucidating plasma dynamics in Hasegawa-Wakatani turbulence by information geometry; (9) Non-linear Langevin and Fractional Fokker–Planck equations for anomalous diffusion by Levy stable processes; and (10) Investigation of the plasma shaping effects on the H-mode pedestal structure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

EMITTANCE GROWTH DUE TO RF PHASE NOISE IN CRAB CAVITIES

The Electron-Ion Collider (EIC) incorporates beam crabbing to recover geometric luminosity loss from the nonzero crossing angle at the interaction point (IP). It is well-known that crab cavity imperfections can cause growth of colliding beam emittances, thus degrading collider performance. Here we report a particle tracking study to quantify these effects. Presently the study is focused on crab cavity RF phase noise. Simulations were carried out using Bmad. Dependence of emittance growth on phase noise level was obtained which could be used for developing crab cavity phase control specifications. We also benchmarked these simulations with theory.

Huang, H.↗

Design Principles for Efficient and Stable Water Splitting Photoelectrocatalysts

Photoelectrochemical water splitting is a promising avenue for sustainable production of hydrogen used in the chemical industry and hydrogen fuel cells. The basic components of most photoelectrochemical water splitting systems are semiconductor light absorbers coupled to electrocatalysts, which perform the desired chemical reactions. A critical challenge for the design of these systems is the lack of stability for the majority of desired semiconductors under operating water splitting conditions. One strategy to address this issue is to protect the semiconductor by covering it with a stabilizing insulator layer, creating a metal–insulator–semiconductor (MIS) architecture, which has demonstrated improved stability. In addition to enhanced stability, the insulator layer may significantly affect the electron and hole transfer, which governs the recombination rates. Furthermore, the insertion of an insulator layer leads to the introduction of additional insulator/electrocatalyst and insulator/semiconductor interfaces. These interfaces can impact the system’s performance significantly, and they need to be carefully engineered to optimize the efficiencies of MIS systems. In this Account, we describe our recent progress in shedding light on the critical role of the insulator and the interfaces on the performance of MIS systems. We discuss our findings by focusing on the concrete example of planar n-type Si protected by a HfO 2 insulator layer and coupled to a Ni or Ir electrocatalyst that performs the oxygen evolution reaction, one of the water splitting half-reactions. To improve our fundamental understanding of the insulator layer, we precisely control the HfO 2 insulator thickness using atomic layer deposition (ALD), and we perform a series of rigorous electrochemical experiments coupled with theory and modeling. We demonstrate that by tuning the insulator thickness, we can control the flux and recombination of photogenerated electrons and holes to optimize the generated photovoltage. Despite optimizing the thickness, we find that the maximum generated photovoltage in MIS systems is often significantly lower than the upper performance limit, i.e., there are additional losses in the system that could not be addressed by optimizing the insulator thickness. We identify the sources of these losses and describe strategies to minimize them by a combination of improving the semiconductor light absorption, removing nonidealities associated with interfacial defects, and finding alternative insulators with improved charge carrier selectivity. Finally, we quantify the improvements that can be obtained by implementing these specific strategies. Our collective work outlines strategies to analyze MIS systems, identify the sources of efficiency losses, and optimize the design to approach the fundamental performance limits. Furthermore, these general approaches are broadly applicable to photoelectrochemical materials that utilize sunlight to produce value-added chemicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lighting Control in Patient Rooms: Understanding Nurses’ Perceptions of Hospital Lighting Using Qualitative Methods

Here, this study differs in its methodological approach from previously published research by interpreting qualitative results against existing literature to understand how nurses conceptualize medical–surgical patient rooms as productive settings in relation to lighting, as well as the ways in which nurses believe these spaces could be enhanced for patient satisfaction. Content analysis was used to interpret themes emerging from nurses’ subjective responses to open-ended items. Three of the facilities had older, traditional lighting systems; one had a contemporary framework. A theme of environmental control over both overhead and task lighting emerged from data from all items. Although controllability was among the “best” lighting attributes, more refinement is necessary for optimal staff productivity and patient satisfaction. Daylighting was also considered to be among the best attributes. Control over light level via additional dimming capability for patients, as well as additional light sources, was prominent across the four hospitals. Unique to the more modern facility, trespassing of light was problematic for nurses considering the experiences of patients—even where modern models exist, more attention can be paid to the ways in which window shades, and light sources outside of rooms, penetrate spaces and affect users. Finally, the finding that nurses and patients desire greater control over the lighting in patient rooms is consistent with Ulrich’s theory of supportive design for healthcare and coincides with advances in lighting technology. Despite differences in the level of sophistication in lighting among the four facilities, control continues to be a primary concern for nurses.

60 APPLIED LIFE SCIENCES↗

CODARcode/MGARD

MGARD is a software providing error-controlled lossy compression and data refactoring based on multi-grid theories. It transforms floating-point scientific data into a multilevel representation, followed by quantization and lossless encoding processes, resulting in a self-describing compressed buffer. It supports diverse data topologies, error control norms, and computing architectures.

Chen, Jieyang [University of Oregon]↗

Commercial Building Sensors and Controls Systems: Barriers, Drivers, and Costs

Building sensors and controls systems, including building automation systems, consists of the sensor-based devices installed in buildings and the control and automation of those devices. Optimized sensors and controls systems could lead to 29% annual energy savings in commercial buildings and are integral to the growth of grid-interactive efficient buildings. Only 8% of small commercial buildings, however, have installed sensors and controls systems. This is largely due to cost barriers. This work seeks to increase the transparency of system costs and identify specific barriers and drivers for increased adoption. To gather industry insights, the team reached out to building owners, vendors, and contractors and conducted 20 interviews with the goal of collecting cost data and market characteristics regarding building sensors and controls. The qualitative interview data was analyzed using grounded theory to identify overarching concepts, such as barriers, drivers, and future directions on the field. From this analysis, primary barriers were found to be complexity, a lack of knowledge, and money. Primary drivers were found to be the knowledge of data, savings, and remote access. The qualitative cost data was collected in the form of invoices during the interviews. The cost values were used to develop a percentage-based cost stack which identifies the average fraction of the total cost attributed to each category (hardware, software, labor, fees, and taxes). This greater understanding of costs and barriers associated with commercial building sensors and controls systems lays the groundwork for future steps in increasing system adoption, reducing energy consumption, and market transformation.

advanced building controls↗

What are the Principles Controlling Biomimetic Heteropolymer Secondary Structure? (Final Technical Report)

The goal of the project was to develop improved theories to understand how nonbiological oligomers could be designed to cooperatively fold into 3D structures. These studies would lay the groundwork for materials made of such molecules, making it possible to create controlled and ordered materials for electron transport, efficient protein-like catalysts that work under extreme conditions, and sensors with highly-specific chemical responsiveness. Two different simulation thrusts were investigated, one focused on programs to identify stable low energy folded structures at a coarse-level of description of oligomers, and another to calculate thermodynamics of such oligomers. We used these theories to answer several specific questions about what properties of oligomers lead to cooperative transitions, and to identify how oligomer knots could serve as secondary structure elements. We also carried out significant collaborative investigation with Dr. Samuel Gellman (UW-Madison, National Academy of Sciences member) on stability for foldamers of interest to them. Only one of the experimentally tested foldamers stably folded, which was indicated by simulations as being the most likely to fold. Finally, we developed new theoretical descriptions of foldamers, showing how cooperativity was determined primarily by the entropy difference between the folded and unfolded state. The research did not answer all questions laid out in the original proposal but laid the groundwork for later efforts to design folded oligomers materials with high switchability.

36 MATERIALS SCIENCE↗

Precise Fermi level engineering in a topological Weyl semimetal via fast ion implantation

The precise controllability of the Fermi level is a critical aspect of quantum materials. For topological Weyl semimetals, there is a pressing need to fine-tune the Fermi level to the Weyl nodes and unlock exotic electronic and optoelectronic effects associated with the divergent Berry curvature. However, in contrast to two-dimensional materials, where the Fermi level can be controlled through various techniques, the situation for bulk crystals beyond laborious chemical doping poses significant challenges. Here, we report the milli-electron-volt (meV) level ultra-fine-tuning of the Fermi level of bulk topological Weyl semimetal tantalum phosphide using accelerator-based high-energy hydrogen implantation and theory-driven planning. By calculating the desired carrier density and controlling the accelerator profiles, the Fermi level can be experimentally fine-tuned from 5 meV below, to 3.8 meV below, to 3.2 meV above the Weyl nodes. High-resolution transmission electron microscopy reveals the crystalline structure is largely maintained under irradiation, while electrical transport indicates that Weyl nodes are preserved and carrier mobility is also largely retained. Our work demonstrates the viability of this generic approach to tune the Fermi level in semimetal systems and could serve to achieve property fine-tuning for other bulk quantum materials with ultrahigh precision.

36 MATERIALS SCIENCE↗

Thermal bootstrap of matrix quantum mechanics

We implement a bootstrap method that combines stationary state conditions, thermal inequalities, and semidefinite relaxations of matrix logarithm in the ungauged one-matrix quantum mechanics, at finite rank N as well as in the large N limit, and determine finite temperature observables that interpolate between available analytic results in the low and high temperature limits respectively. We also obtain bootstrap bounds on thermal phase transition as well as preliminary results in the ungauged two-matrix quantum mechanics.

1/N Expansion↗

Oxygen–Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox

To clarify what controls species oxidation selectivity in seawater electrolysis, density functional theory (DFT) is used to identify chemisorption enthalpy trends and scaling relations for the simplest relevant adsorbates (O, Cl, and H) on relevant surfaces of 3d transition metals, as well as Pd and Pt, in face-centered-cubic and, if different, their ground-state crystal structures. Approximations are tested for electron exchange-correlation (XC) and van der Waals interactions to assess their ability to reproduce experimental adsorption enthalpies of H and O on Pt(111). The vdW-uncorrected generalized gradient approximation to XC of Perdew, Burke, and Ernzerhof (PBE) agrees most closely with experiments. Using DFT-PBE thereafter, it is determined that the O chemisorption enthalpy on this wide range of transition-metal surfaces is proportional to the sum of first and second atomic ionization energies, akin to a Born–Haber cycle for a redox reaction, indicating that metal redox activity controls O chemisorption strength. Then it is shown that the O and Cl chemisorption enthalpies are strongly correlated, suggesting that the transition metals considered will oxidize unselectively water and Cl – . This strong correlation appears also for crystal reduction potentials of binary oxides and chlorides, indicating a fundamental challenge for future seawater electrode materials design.

08 HYDROGEN↗

Highly Conjugated Porphyrin Arrays Enable Optical Resolution of Ferromagnetic and Antiferromagnetic Aligned States of the Triplet Exciton and an Incorporated Stable Radical

Well-defined photogenerated molecular spin systems have potential utility in spintronics and quantum information science (QIS). Because molecular magnetic, optical, and electronic properties can be controlled by design, diverse spin systems can be prepared at modest temperatures. Photogenerated molecular spin systems often involve states prepared from the interaction of excitons and charges. Resolving the nature of electron spin alignment in photogenerated spin states described by the coupling of a triplet exciton and a stable radical commonly relies on EPR spectroscopy. Here, we describe ethyne-bridged (porphinato)metal ( PM n ) oligomers that incorporate a macrocycle-bound Cu(II) radical center. Upon photoexcitation of such PM n arrays, a singdoublet ( 2 S 1 ) state is formed; ultrafast internal conversion (IC) then produces a tripdoublet ( 2 T 1 ) state, which undergoes intersystem crossing (ISC) to produce a tripquartet ( 4 T 1 ) state, before relaxation to the ground state ( 2 S 0 ). These highly conjugated Cu(II) radical-containing PMn arrays enable direct observation of copper porphyrin 2 T 1 → 4 T 1 ISC dynamics from the biexponential decay of the near-infrared (NIR) 2,4 T 1 → 2,4 T n transient absorption manifold. Multireference n-electron valence perturbation theory (NEVPT2) computations illuminate how PM n electronic structure controls the relaxation dynamics of these long-lived (>10 ns) electronically excited multiplet states. These studies show that highly conjugated and polarizable porphyrin arrays incorporating stable spin centers provide rare π-delocalized systems where the ferromagnetic and antiferromagnetic alignment between a triplet exciton and a stable radical are both spectrally resolved and addressable using transient optical spectroscopy at wavelengths exceeding 1 μm, providing new opportunities to QIS.

14 SOLAR ENERGY↗