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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Fabric properties and electric efficiency limits of mechanical moisture extraction from fabrics

Residential clothes drying consume about 650 TBtu of primary energy per year in the United States, equivalent to 3% of primary residential energy consumption. There is a strong impetus to reduce the energy consumption of clothes dryers by both improving existing technology and developing alternatives that use fundamentally different drying mechanisms. Clothes drying technologies are broadly classified into either evaporative or mechanical drying. The focus of this paper is on mechanical drying, including vibrational, centrifugal, and press-based methods. In this work, the physical processes involved in these mechanical fabric drying processes were analyzed to develop general theories of mechanical cloth drying energy efficiency. Quantitative evaluation of the theories requires measured fabric properties. To accomplish this, a set of experiments was conducted on samples of a standard test fabric. The fabric was a cotton-polyester blend specified by the US Department of Energy to evaluate the standardized efficiency of all residential clothes dryers in the US. Mercury porosimetry experiments were conducted to determine the fabric pore size distribution, apparent density, and porosity. Elasticity experiments were conducted to determine the fabric’s Young’s modulus. Isostatic press experiments were conducted to establish a relationship between compression force and fabric moisture content. The data resulting from these experiments were combined with mathematical models developed in this work to calculate the theoretical maximum performance limits for mechanical drying of the standard fabric. The results of the analysis are used to make recommendations for the most promising technologies that offer the greatest potential energy savings for residential clothes drying.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Calibration of cloud and aerosol related parameters for solar irradiance forecasts in WRF-solar

Model parameters are a major source of uncertainty in numerical weather prediction. Recently, the Weather Research and Forecasting model with Solar extensions (WRF-Solar) has been upgraded by enhancing the treatment of sub-grid scale cloud and aerosols with augmentations of a sub-grid scale cloud scheme (CLD3) and an upgraded aerosol-aware Thompson-Eidhammer scheme (TE14). However, the value of model parameters associated with these parameterizations are assigned based on limited measurements or theoretical calculations. Calibrating the most sensitive parameters has the potential to improve solar irradiance predictions. Here, we adopted a multiobjective surrogate-based optimization (SBO) framework to calibrate nine parameters used in CLD3 and TE14 that lead to the largest sensitivity in simulated irradiance. The normalized mean-absolute-error (NMAE) of global horizontal irradiance (GHI) and direct normal irradiance (DNI) are minimized by calibrating WRF-Solar over two regions including the Southern Great Plains (SGP) and Central California, in order to focus on parameter calibration under cloudy conditions with different aerosol loading. The results show that generalized linear model (GLM)-based surrogate models approximate physical models well, particularly when the third order and three-way interaction terms are considered. The SBO framework efficiently searches the parameter space for optimal solutions with less computational costs than directly calibrating the physical model. We first calibrate CLD3 parameters over the less-polluted SGP region. Optimized CLD3 parameters alone result in NMAE reduction by 14% for the site-mean and up to 33% for individual cases over the SGP region. With further calibration of TE14 parameters over the Central California during active fire periods, the optimized parameters lead to over 20% reductions of NMAE. Our investigation reveals, however, that optimizing TE14 has a limited impact on irradiance simulations under less-polluted conditions in the SGP.

14 SOLAR ENERGY↗
DOE OSTI2025

Understanding the Role of Borohydride Doping in Electrochemical Stability of Argyrodite Li 6 PS 5 Cl Solid‐State Electrolyte

This work elucidates the mechanism by which lithium borohydride (LiBH 4 ) doping into argyrodite-type Li 6 PS 5 Cl (LBH-LPSCl) solid-state electrolyte (SSE) enhances electrochemical stability. State-of-the-art electrochemical performance is achieved with 5 wt% borohydride. Symmetric cells achieve critical current density (CCD) of 7.3 mA cm −2 , versus 2.6 mA cm −2 for baseline-LPSCl. All solid-state batteries (ASSBs) employing lithium metal and NMC811 cathode are stable over 400 cycles at 0.5C, with capacity retention of 83%. An anode-free ASSB (AF-ASSB) is stable over 600 cycles, with capacity loss of 0.04% per cycle. 5LBH-LPSCl allows for enhanced low temperature operation, down to −14 °C. Yet the difference in electrolytes’ bulk microstructures and hardnesses are minimal, while ionic conductivity is incrementally improved (≈50%). Theoretical modeling indicates limited effect of substitution on thermodynamic stability of PS 4 3- units, which decompose when contacting Li. Instead, enhanced electrochemical stability is site-specific kinetic effect: In situ electrodeposition experiments using X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (TOF-SIMS) reveal tri-layer SEI based predominately on Li 3 P/LiBH 4 /Li 2 S that blocks electrons while facilitating ion transport. This SEI manifests reduced interface resistance and accelerated nucleation and growth of metallic Li. With baseline-LPSCl the SEI based on Li 3 P/Li 2 S is substantially thicker, generating localized stresses that promote interfacial cracking while cycling.

argyrodite↗
DOE OSTI2019

Erratum to: Search for supersymmetry in final states with two same-sign or three leptons and jets using 36 fb -1 of $ \sqrt{s} $ = 13 TeV pp collision data with the ATLAS detector

One correction is made to the figure 4e of the paper. The reported cross-sections, both the experimental upper limits and the theoretical prediction, corresponded only to a fiducial region of the phase space with at least two prompt same-sign electrons or muons before detector simulation (p T > 10 GeV, |η| < 2.8). The updated figure 4e instead presents the results without this requirement, i.e. in the full phase space as it should, given the y-axis label of the plot. The reported sensitivity of the analysis, i.e. the ability to exclude top squark masses below 700 GeV in this scenario, is however unchanged since the same requirements were applied to the analysis and to the theory predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Density Functional Tight-Binding Enables Tractable Studies of Quantum Plasmonics

Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast time scales involved. This Feature Article highlights the use of density functional tight-binding (DFTB), particularly its real-time time-dependent formulation (RT-TDDFTB), as a tractable approach to study plasmonic nanostructures from a quantum mechanical purview. We begin by outlining the theoretical framework and limitations of DFTB, emphasizing its efficiency in modeling systems with thousands of atoms over picosecond time scales. Applications of RT-TDDFTB are then explored in the context of optical absorption, nonlinear harmonic generation, and plasmon-mediated photocatalysis. We demonstrate how DFTB can reconcile classical and quantum descriptions of plasmonic behavior, capturing key phenomena such as size-dependent plasmon shifts and plasmon coupling in nanoparticle assemblies. Lastly, we showcase DFTB’s ability to model hot carrier generation and reaction dynamics in plasmon-driven H2 dissociation, underscoring its potential to model photocatalytic processes. Collectively, these studies establish DFTB as a powerful, yet computationally efficient tool to probe the emergent physics of materials at the limits of space and time.

Electrical energy↗
DOE OSTI2022

Using Hyperoptimized Tensor Networks and First-Principles Electronic Structure to Simulate the Experimental Properties of the Giant {Mn 84 } Torus

The single-molecule magnet {Mn 84 } is a challenge to theory because of its high nuclearity. Here, we directly compute two experimentally accessible observables, the field-dependent magnetization up to 75 T and the temperature-dependent heat capacity, using parameter-free theory. In particular, we use first-principles calculations to derive short- and long-range exchange interactions and compute the exact partition function of the resulting classical Potts and Ising spin models for all 84 Mn S = 2 spins to obtain observables. The latter computation is made possible by using hyperoptimized tensor network contractions, a technique developed to simulate quantum supremacy circuits. We also synthesize the magnet and measure its heat capacity and magnetization, observing qualitative agreement between theory and experiment and identifying an unusual bump in the heat capacity and a plateau in the magnetization. Our work also identifies some limitations of current theoretical modeling in large magnets, such as sensitivity to small, long-range exchange couplings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Gerischer Electrochemistry Today

Semiconductor photoelectrochemistry is a dynamic and interdisciplinary field at the forefront of research in solar fuels, energy conversion, and catalysis. Here, this Perspective captures the collective insights from the second Gerischer Electrochemistry Today Symposium, held at Colorado State University in Fort Collins, CO, in August 2024, which convened leading researchers, early-career scientists, and industry partners to define the critical next steps for the field. Through interactive sessions, technical talks, panel discussions, and training initiatives─including a Semiconductor Electrochemistry Bootcamp─the symposium emphasized three pillars of advancement: (i) facilitating the exchange of new ideas in semiconductor electrochemistry and charge separation; (ii) fostering the development of future researchers, research topics, and participation in the semiconductor workforce; and (iii) building community. This Energy Focus distills key themes from the meeting and identifies major knowledge gaps in the following areas: mechanisms of charge separation and recombination, role of defects and disorder, dynamic and operando characterization methods, interfacial chemistry and surface passivation, theoretical and modeling limitations, and standardization and benchmarking. The inclusive and collaborative structure of the symposium enabled the generation of this comprehensive report that will serve as a roadmap for fundamental and applied research in the rapidly evolving field of semiconductor electrochemistry over the next decade.

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

Assessing Impacts of Plant Stoichiometric Traits on Terrestrial Ecosystem Carbon Accumulation Using the E3SM Land Model

Carbon (C) enters into the terrestrial ecosystems via photosynthesis and cycles through the system together with other essential nutrients (i.e., nitrogen [N] and phosphorus [P]). Such a strong coupling of C, N, and P leads to the theoretical prediction that limited nutrient availability will limit photosynthesis rate, plant growth, and future terrestrial C dynamics. However, the lack of reliable information about plant tissue stoichiometric constraints remains a challenge for quantifying nutrient limitations on projected global C cycling. In this study, we harmonized observed plant tissue C:N:P stoichiometry from more than 6,000 plant species with the commonly used plant functional type framework in global land models. Using observed C:N:P stoichiometry and the flexibility of these ratios as emergent plant traits, we show that observationally constrained fixed plant stoichiometry does not improve model estimates of present-day C dynamics compared with unconstrained stoichiometry. However, adopting stoichiometric flexibility significantly improves model predictions of C fluxes and stocks. The 21st century simulations with RCP8.5 CO 2 concentrations show that stoichiometric flexibility, rather than baseline stoichiometric ratios, is the dominant controller of plant productivity and ecosystem C accumulation in modeled responses to CO 2 fertilization. The enhanced nutrient limitations and plant P use efficiency mainly explain this result. This study is consistent with the previous consensus that nutrient availability will limit xfuture land carbon sequestration but challenges the idea that imbalances between C and nutrient supplies and fixed stoichiometry limit future land C sinks. We show here that it is necessary to represent nutrient stoichiometric flexibility in models to accurately project future terrestrial ecosystem carbon sequestration.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Tuning of lattice oxygen reactivity and scaling relation to construct better oxygen evolution electrocatalyst

Developing efficient and low-cost electrocatalysts for oxygen evolution reaction is crucial in realizing practical energy systems for sustainable fuel production and energy storage from renewable energy sources. However, the inherent linear scaling relation for most catalytic materials imposes a theoretical overpotential ceiling, limiting the development of efficient electrocatalysts. Herein, using modeled Na x Mn 3 O 7 materials, we report an effective strategy to construct better oxygen evolution electrocatalyst through tuning both lattice oxygen reactivity and scaling relation via alkali metal ion mediation. Specifically, the number of Na + is linked with lattice oxygen reactivity, which is determined by the number of oxygen hole in oxygen lone-pair states formed by native Mn vacancies, governing the barrier symmetry between O–H bond cleavage and O–O bond formation. On the other hand, the presence of Na + could have specific noncovalent interaction with pendant oxygen in *OOH to overcome the limitation from linear scaling relation, reducing the overpotential ceiling. Combining in situ spectroscopy-based characterization with first-principles calculations, we demonstrate that an intermediate level of Na + mediation (NaMn 3 O 7 ) exhibits the optimum oxygen evolution activity. This work provides a new rational recipe to develop highly efficient catalyst towards water oxidation or other oxidative reactions through tuning lattice oxygen reactivity and scaling relation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Four ppm measurement of the antihydrogen ground-state hyperfine splitting

The hydrogen atom is a touchstone for the foundations, evolution and frontiers of quantum theory. Key spectral lines of this atom have been determined to remarkable precision. Our research focuses on the study of antihydrogen, the antimatter counterpart of hydrogen. We test fundamental symmetries of nature (such as simultaneous charge conjugation, parity inversion, and time reversal or CPT symmetry) through precision comparisons of these atomic systems. Recent 1S–2S spectroscopic measurements on trapped antihydrogen have achieved relative precisions of parts per trillion. However, the ground-state hyperfine splitting, which is sensitive to the internal structure of the antiproton, has only been measured to 400 parts per million (ppm). Here we report a 4 ppm measurement of the antihydrogen ground-state hyperfine splitting energy a 1S , advancing the state-of-the-art precision by two orders of magnitude. From microwave spectroscopy experiments with roughly 24,000 anti-atoms, we determine ${a}_{1{\rm{S}}}/h=\mathrm{1,420,404.8}\pm 1.1(\mathrm{stat.})\pm 5.6\,(\mathrm{sys.})\,\text{kHz}$ in a 1-T magnetic field, consistent with expectations for hydrogen. At this level, our measurement is sensitive to the internal structure of the antiproton, which contributes at about 40 ppm and is approaching the limit of existing theoretical analyses. The gains we report are the product of marked advances in magnetic trap field control, stabilization and characterization; anti-atom spin-state manipulation; and improved antihydrogen accumulation rate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Reinforcement learning pulses for transmon qubit entangling gates

The utility of a quantum computer is highly dependent on the ability to reliably perform accurate quantum logic operations. For finding optimal control solutions, it is of particular interest to explore model-free approaches, since their quality is not constrained by the limited accuracy of theoretical models for the quantum processor—in contrast to many established gate implementation strategies. In this work, we utilize a continuous control reinforcement learning algorithm to design entangling two-qubit gates for superconducting qubits; specifically, our agent constructs cross-resonance and CNOT gates without any prior information about the physical system. Using a simulated environment of fixed-frequency fixed-coupling transmon qubits, we demonstrate the capability to generate novel pulse sequences that outperform the standard cross-resonance gates in both fidelity and gate duration, while maintaining a comparable susceptibility to stochastic unitary noise. We further showcase an augmentation in training and input information that allows our agent to adapt its pulse design abilities to drifting hardware characteristics, importantly, with little to no additional optimization. Our results exhibit clearly the advantages of unbiased adaptive-feedback learning-based optimization methods for transmon gate design.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum Ornstein-Zernike theory for two-temperature two-component plasmas

Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. In this state, density functional theory molecular dynamic simulation is the state of the art for modeling bulk material properties. We construct a statistical mechanics model for the two temperature limit that is theoretically consistent with the molecular dynamics method. We proceed to derive the electron-ion multi-temperature quantum Ornstein-Zernike equations for the first time. This allows the construction of a two-temperature two-component plasma model using the average atom from which we can compute bulk material properties at a fraction of the computation time of the two-temperature density functional theory simulation. The accuracy of the model is benchmarked against ion pair correlation and self-diffusion results from ab initio simulation. Here, we proceed to compute the viscosity and ion thermal conductivity as a function of both ion and electron temperature.

Ab initio molecular dynamics↗
DOE OSTI2025

Comprehensive model for evaluating voltage losses and performance improvements in thin-film photovoltaic devices

Progress of state-of-the-art and next-generation thin-film photovoltaic devices is often stymied by open-circuit voltage (𝑉 oc ) that is significantly lower than theoretical and practical limits. Yet, effectively diagnosing the primary sources of voltage loss remains challenging. Herein, a sequence of device-level characterization techniques and simulations are employed to identify and rank loss mechanisms. For the research-based Cd⁡(Se,Te) device under study, most of the loss was at the front semiconductor heterointerface due to a clifflike conduction-band offset that lowered the recombination activation energy. Additional losses due to band tails were quantified by photoluminescence analysis. The latter provided the absorption coefficient and activation energy reduction associated with band tails as inputs to device models. Simulations showed that alleviating front-interface issues would improve 𝑉 oc , but it would then be limited by bulk recombination. Further improvement of the bulk would then lead to back-contact limitations. Reducing band tails is beneficial in any circumstance. In conclusion, this analysis provides guidance for reaching toward the radiative 𝑉 oc limit.

14 SOLAR ENERGY↗
DOE OSTI2020

Topological magnon bands in a room-temperature kagome magnet

Topological magnon is a vibrant research field gaining more and more attention in the past few years. Among many theoretical proposals and limited experimental studies, ferromagnetic kagome lattice emerges as one of the most elucidating systems. Here we report neutron scattering studies of YMn 6 Sn 6 , a metallic system consisting of ferromagnetic kagome planes. This system undergoes a commensurate-to-incommensurate antiferromagnetic phase transition upon cooling with the incommensurability along the out-of-plane direction. We observe magnon band gap opening at the symmetry-protected K points and ascribe this feature to the antisymmetric Dzyaloshinskii-Moriya (DM) interactions. Our observation supports the existence of topological Dirac magnons in both the commensurate collinear and incommensurate coplanar magnetic orders, which is further corroborated by symmetry analysis. This finding places YMn 6 Sn 6 as a promising candidate for room-temperature magnon spintronics applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Broadband X-ray ptychography using multi-wavelength algorithm

Ptychography is a rapidly developing scanning microscopy which is able to view the internal structures of samples at a high resolution beyond the illumination size. The achieved spatial resolution is theoretically dose-limited. A broadband source can provide much higher flux compared with a monochromatic source; however, it conflicts with the necessary coherence requirements of this coherent diffraction imaging technique. In this paper, a multi-wavelength reconstruction algorithm has been developed to deal with the broad bandwidth in ptychography. Compared with the latest development of mixed-state reconstruction approach, this multi-wavelength approach is more accurate in the physical model, and also considers the spot size variation as a function of energy due to the chromatic focusing optics. Therefore, this method has been proved in both simulation and experiment to significantly improve the reconstruction when the source bandwidth, illumination size and scan step size increase. It is worth mentioning that the accurate and detailed information of the energy spectrum for the incident beam is not required in advance for the proposed method. Further, we combine multi-wavelength and mixed-state approaches to jointly solve temporal and spatial partial coherence in ptychography so that it can handle various disadvantageous experimental effects. The significant relaxation in coherence requirements by our approaches allows the use of high-flux broadband X-ray sources for high-efficient and high-resolution ptychographic imaging.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Magnesium isotopes of the bulk solar wind from Genesis diamond-like carbon films

–NASA’s Genesis Mission returned solar wind (SW) to the Earth for analysis to derive the composition of the solar photosphere from solar material. SW analyses control the precision of the derived solar compositions, but their ultimate accuracy is limited by the theoretical or empirical models of fractionation due to SW formation. Mg isotopes are “ground truth” for these models since, except for CAIs, planetary materials have a uniform Mg isotopic composition (within ≤1&) so any significant isotopic fractionation of SW Mg is primarily that of SW formation and subsequent acceleration through the corona. This study analyzed Mg isotopes in a bulk SW diamond-like carbon (DLC) film on silicon collector returned by the Genesis Mission. A novel data reduction technique was required to account for variable ion yield and instrumental mass fractionation (IMF) in the DLC. The resulting SW Mg fractionation relative to the DSM-3 laboratory standard was ( 14.4&, 30.2&) (4.1&, 5.5&), where the uncertainty is 2σ SE of the data combined with a 2.5& (total) error in the IMF determination. Two of the SW fractionation models considered generally agreed with our data. Their possible ramifications are discussed for O isotopes based on the CAI nebular composition of McKeegan et al. (2011).

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

Comparison of Eulerian Bin and Lagrangian Particle-Based Schemes in Simulations of Pi Chamber Dynamics and Microphysics

This paper presents a comparison of simulations applying either a traditional Eulerian bin microphysics or a novel particle-based Lagrangian approach to represent CCN activation and cloud droplet growth. The Eulerian microphysics solve the evolution equation for the spectral density function, whereas the Lagrangian approach follows computational particles referred to as superdroplets. Each superdroplet represents a multiplicity of natural droplets that makes the Lagrangian approach computationally feasible. The two schemes apply identical representation of CCN activation and use the same droplet growth equation; these make direct comparison between the two schemes practical. The comparison, the first of its kind, applies an idealized simulation setup motivated by laboratory experiments with the Pi Chamber and previous model simulations of the Pi Chamber dynamics and microphysics. The Pi Chamber laboratory apparatus considers interactions between turbulence, CCN activation, and cloud droplet growth in moist Rayleigh–Bénard convection. Simulated steady-state droplet spectra averaged over the entire chamber are similar, with the mean droplet concentration, mean radius, and spectral width close in Eulerian and Lagrangian simulations. Small differences that do exist are explained by the inherent differences between the two schemes and their numerical implementation. The local droplet spectra differ substantially, again in agreement with the inherent limitations of the theoretical foundation behind each approach. There is a general agreement between simulations and Pi Chamber observations, with simplifications of the CCN activation and droplet growth equation used in the simulations likely explaining specific differences.

54 ENVIRONMENTAL SCIENCES↗