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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 163 records · Page 9

Optical quantum memory for noble-gas spins based on spin-exchange collisions

Optical quantum memories, which store and preserve the quantum state of photons, rely on a coherent mapping of the photonic state onto matter states that are optically accessible. Here we outline and characterize schemes to map the state of photons onto long-lived but optically inaccessible collective states of noble-gas spins. The mapping employs coherent spin-exchange interaction arising from random collisions with alkali vapor. We propose efficient storage strategies in two operating regimes and analyze their performance for several proposed experimental configurations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Does boron or nitrogen substitution affect hydrogen physisorption on open carbon surfaces?

Incorporation of heteroatoms in carbon materials is commonly expected to influence their physical or chemical properties. Furthermore, contrary to previous results for methane adsorption, no technologically significant effect was identified for the hydrogen physisorption energies (measured 4.1–4.6 kJ mol –1 and calculated q st = –ΔH ads = 4.1 ± 0.7 kJ mol –1 using a comprehensive set of levels of theory) as a function of B- and N-substitution of a mid-plane C-site on open carbon surfaces.

08 HYDROGEN↗

Inverted Metamorphic AlGaInAs/GaInAs Tandem Thermophotovoltaic Cell Designed for Thermal Energy Grid Storage Application

We demonstrate an inverted metamorphic multijunction (IMM) photovoltaic cell comprising lattice-mismatched 1.2 eV AlGaInAs and 1.0 eV GaInAs junctions optimized for high-temperature thermophotovoltaic (TPV) applications. This device differs from traditional IMM solar cells because the mismatched junctions are grown at a single lattice constant. This architecture enables removal of the compositionally graded buffer that otherwise filters light from the junctions below and absorbs sub-bandgap light via free-carrier absorption. Sub-bandgap absorption dramatically reduces the efficiency of TPV systems using high reflectivity cells to enable band edge spectrum filtering. Three components required development to enable this device: (1) a lattice-mismatched 1.2 eV AlGaInAs junction, (2) a metamorphic contact layer grown after the graded buffer, and (3) a transparent tunnel junction that sits in front of the 1.0 eV GaInAs junction. Growth conditions that minimize oxygen defect incorporation maximize AlGaInAs cell quality, enabling a 0.41 V bandgap open circuit voltage offset at 22 mA/cm2 under AM1.5D. A mismatched GaInAs:Se layer is developed as a low resistance contact. Lastly, we develop a GaAsSb:C/GaInP:Se tunnel junction suitable for high-power densities with more transparency than the GaAsSb:C/GaInAs:Se structure used in past IMM cells. We characterize the tandem device under a high-intensity spectrum that approximates the emission from a 2150°C blackbody radiator and deduce a projected ideal TPV efficiency of 39.9% at ~30% of the blackbody irradiance and 36% ideal TPV efficiency under the full 118 W/cm2 irradiance. Improvements to the back-surface reflectivity and series resistance are expected to increase the ideal TPV efficiency well above 40%.

25 ENERGY STORAGE↗

Single-particle dynamics of microbunching

The mechanism of steady-state microbunching (SSMB) has been proposed [D. F. Ratner and A. W. Chao, Phys. Rev. Lett. 105, 154801 (2010)] to generate high-power coherent radiation at a high repetition rate or in continuous-wave mode using electron storage rings. In this paper, the related single-particle dynamics are theoretically and numerically studied, and important results are presented. The investigated effects are longitudinal quantum radiation excitation, nonlinear momentum compaction, and linear and nonlinear coupling of the transverse and longitudinal motion. Although this analysis is oriented toward SSMB, some of the analyzed effects are also crucial in cases such as coherent harmonic generation, bunch slicing, bunch compression, free-electron laser beam transport lines, and quasi-isochronous rings, which involve precise longitudinal phase-space manipulations.

43 PARTICLE ACCELERATORS↗

PV module spectral response measurements - Data and Resources

"This dataset includes spectral response curves for 12 commercial silicon module types that are deployed at SNL in Albuquerque. The modules chosen for evaluation were originally purchased by SNL for the PV Lifetime project (renamed to Systems Long-Term Evaluation [SLTE]). The majority of those modules are deployed outdoors for long-term evaluation, but several modules of each type were placed in storage for future comparison purposes. One stored module of each type was sent to NREL for the spectral response measurements. NREL used the recently developed Module Quantum Efficiency (QE) test bed. What makes this system unique is that it scans the entire module automatically, taking one or more measurements on each cell. Using the mean of these measurements at each wavelength leads to improvements in spectral mismatch correction and module power measurements but having the individual measurements also makes it possible to identify outlier cells, which could be useful for investigating underperforming modules. All measurements were performed nominally at 25°C"

14 SOLAR ENERGY↗

Effect of chemical substituents attached to the zwitterion cation on dielectric constant

Materials with high dielectric constant, ε s , are desirable in a wide range of applications including energy storage and actuators. Recently, zwitterionic liquids have been reported to have the largest ε s of any liquid and, thus, have the potential to replace inorganic fillers to modulate the material ε s . Although the large ε s for zwitterionic liquids is attributed to their large molecular dipole, the role of chemical substituents attached to the zwitterion cation on ε s is not fully understood, which is necessary to enhance the performance of soft energy materials. Here, we report the impact of zwitterionic liquid cation chemical substituents on ε s (50 < ε s < 300 at room temperature). Dielectric relaxation spectroscopy reveals that molecular reorientation is the main contributor to the high ε s . The low Kirkwood factor g calculated for zwitterionic liquids (e.g., 0.1–0.2) suggests the tendency for the antiparallel zwitterion dipole alignment expected from the strong electrostatic intermolecular interactions. With octyl cation substituents, the g is decreased due to the formation of hydrophobic-rich domains that restrict molecular reorientation under applied electric fields. In contrast, when zwitterion cations are functionalized with ethylene oxide (EO) segments, g increases due to the EO segments interacting with the cations, allowing more zwitterion rotation in response to the applied field. The reported results suggest that high ε s zwitterionic liquids require a large molecular dipole, compositionally homogeneous liquids (e.g., no aggregation), a maximized zwitterion number density, and a high g, which is achievable by incorporating polar chemical substituents onto the zwitterion cations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comparative and Cost Analysis of a Novel Predictive Power Ramp Rate Control Method: A Case Study in a PV Power Plant in Puerto Rico

One of the most important aspects that need to be addressed to increase solar energy penetration is the power ramp-rate control. In weak grids such as the one found in Puerto Rico, it is important to smooth power fluctuations caused by the intermittence of passing clouds. In this work, a novel power ramp-rate control strategy is proposed. Additionally, a comparison with some of the most common power ramp-rate control methods is performed using a proposed model and real solar radiation data from the Coto Laurel photovoltaic power plant located in Ponce, Puerto Rico. The proposed model was validated using one-year real data from Coto Laurel. The power ramp-rate control methods were compared in real-time simulations using the OP5700 from Opal-RT Technologies considering power ramp rate fluctuations, power ramp-rate violations, fluctuations in the state-of-charge, among other indicators. Moreover, the proposed power ramp-rate control strategy, called predictive dynamic smoothing was explained and compared. Results indicate that the predictive dynamic smoothing produced a considerably reduced Levelized Cost of Storage compared to other power ramp-rate control methods and provided a higher lifetime expectancy for lithium batteries.

36 MATERIALS SCIENCE↗

Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes

Developing multicharge and spin stabilization strategies is fundamental to enhancing the lifetime of functional organic materials, particularly for long-term energy storage in multiredox organic redox flow batteries. Current approaches are limited to the incorporation of electronic substituents to increase or decrease the overall electron density or bulky substituents to sterically shield reactive sites. With the aim to further expand the molecular toolbox for charge and spin stabilization, we introduce regioisomerism as a scaffold-diversifying design element that considers the collective and cumulative electronic and steric contributions from all of the substituents based on their relative regioisomeric arrangements. Through a systematic study of regioisomers of near-planar aromatic cyclic triindoles and nonplanar nonaromatic cyclic tetraindoles, we demonstrate that this regioisomeric engineering strategy significantly enhances the H-cell cycling stability in the above two new classes of 2e – catholytes, even when current strategies failed to stabilize the multicharged species. Density functional theory calculations reveal that the strategy operates by redistributing the charge and spin densities while highlighting the role of aromaticity in charge stabilization. The most stable 2e – catholyte candidate was paired with a viologen derivative anolyte to achieve a proof-of-concept all-organic flow battery with 1.26–1.49 V, 98% capacity retention, and only 0.0117% fade/h and 0.00563% fade/cycle over 400 cycles (192 h), which is the highest capacity retention ever reported over 400 cycles in a multielectron all-organic flow battery setup. We anticipate regioisomeric engineering to be a promising strategy complementary to conventional electronic and steric approaches for multicharge and spin stabilization in other functional organic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The early-stage growth and reversibility of Li electrodeposition in Br-rich electrolytes

Significance Spatial variations in chemical composition and transport properties of the material phases (interphases) formed on reactive metals in liquid electrolytes are thought to be responsible for the propensity of metal battery electrodes to electrodeposit in irregular, nonplanar morphologies. Equilibrium theoretical calculations using joint density functional analysis in vacuum and generic liquid media indicate that in-plane transport at such interphases is enhanced substantially if LiX (X = Br > Cl > F) species predominate. This study employs optical visualization experiments and nucleation theory to experimentally investigate nucleation and early-stage growth dynamics of metallic lithium in electrolytes enriched with LiBr. It is shown that the Li-Br–rich interphases formed profoundly alter the morphology of Li electrodeposits by enhancing Li-ion surface diffusion.

25 ENERGY STORAGE↗

Impacts of vacancy-induced polarization and distortion on diffusion in Solid Electrolyte Li 3 OCl

We report that Lithium-rich oxychloride antiperovskites are promising solid electrolytes for enabling next-generation batteries. Here, we report a comprehensive study varying Li + concentrations in Li 3 OCl using ab initio molecular dynamics simulations. The simulations accurately capture the complex interactions between Li + vacancies (V$^'_{Li}$), the dominant mobile species in Li 3 OCl. The V$^'_{Li}$ polarize and distort the host lattice, inducing additional non-vacancy-mediated diffusion mechanisms and correlated diffusion events that reduce the activation energy barrier at concentrations as low as 1.5% V$^'_{Li}$. Our analyses of discretized diffusion events in both space and time illustrate the critical interplay between correlated dynamics, polarization and local distortion in promoting ionic conductivity in Li 3 OCl.

25 ENERGY STORAGE↗

Vibrational metrics for the evaluation of internal conditions in a scaled nuclear dry storage cask

In many countries, permanent repositories for high burnup spent nuclear fuel assemblies have yet to be established. As a result, much of the spent fuel from nuclear reactors is contained within dry storage casks, with many being beyond their designed service life. The assessment of the internal structural integrity of these casks and the fuel assemblies contained therein is of critical importance for both extended storage and transport to permanent repositories. The large size, structural complexity, and inaccessibility of the interior of the casks make this task challenging. To address these difficulties, a 1:6 scaled model based closely on the design of a Transnuclear (TN-32) dry storage cask was fabricated to facilitate controlled studies of these structures in the laboratory. Vibrational spectroscopy was used to evaluate the state of the cargo and internal structures within the cask utilizing only measurements on the outer surface. Using modes identified through Finite Element modeling corresponding to those previously measured on a full-scale TN-32 cask, we report on the development of amplitude- and phase-based metrics that are sensitive to internal conditions in the lab cask. Steel rod bundles and steel shot were used as surrogates for intact and damaged fuel assemblies, and various internal configurations of these materials were investigated. Finally, the metrics were based on acquired spectra involving the (1, 2) global bending mode and the (2, 1) radial-with-shearing mode. The results show that the metrics are sensitive to the condition of a single assembly and have some ability to determine the locations of damaged and empty slots.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SOMAS: a platform for data-driven material discovery in redox flow battery development

Abstract Aqueous organic redox flow batteries offer an environmentally benign, tunable, and safe route to large-scale energy storage. The energy density is one of the key performance parameters of organic redox flow batteries, which critically depends on the solubility of the redox-active molecule in water. Prediction of aqueous solubility remains a challenge in chemistry. Recently, machine learning models have been developed for molecular properties prediction in chemistry and material science. The fidelity of a machine learning model critically depends on the diversity, accuracy, and abundancy of the training datasets. We build a comprehensive open access organic molecular database “Solubility of Organic Molecules in Aqueous Solution” (SOMAS) containing about 12,000 molecules that covers wider chemical and solubility regimes suitable for aqueous organic redox flow battery development efforts. In addition to experimental solubility, we also provide eight distinctive quantum descriptors including optimized geometry derived from high-throughput density functional theory calculations along with six molecular descriptors for each molecule. SOMAS builds a critical foundation for future efforts in artificial intelligence-based solubility prediction models.

25 ENERGY STORAGE↗

Dissociative electron recombination and rotational cooling of the deuterated triatomic hydrogen ions H 2 ⁡D + and D 2 ⁢H +

We have measured the dissociative recombination (DR) of the deuterated triatomic hydrogen ions H 2 ⁡D + and D 2 ⁢H + as a function of storage time at the Cryogenic Storage Ring (CSR). Both molecular ions were stored for up to 1000 s inside the cryogenic vacuum of the CSR prior to the electron recombination measurements, allowing them to cool to their lowest rotational states. We implement a comprehensive model for all relevant processes to predict the internal state evolution of the ions during storage inside the CSR, employing calculated radiative transition strengths and state-selective rate coefficients for electron collisions. Our DR rate coefficient measurements with deuterated triatomic hydrogen ions in defined quantum states allow for meaningful comparisons with state-of-the-art theoretical calculations, paving the way for a better understanding of the complex DR process for polyatomic molecular ions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Noninvasive measurements of spin transport properties of an antiferromagnetic insulator

Antiferromagnetic insulators (AFIs) are of substantial interest because of their potential in the development of next-generation spintronic devices. One major effort in this emerging field is to harness AFIs for long-range spin information communication and storage. Here, we report a noninvasive method to optically access the intrinsic spin transport properties of an archetypical AFI α-Fe 2 O 3 via nitrogen-vacancy (NV) quantum spin sensors. By NV relaxometry measurements, we successfully detect the frequency-dependent dynamic fluctuations of the spin density of α-Fe 2 O 3 along the Néel order parameter, from which an intrinsic spin diffusion constant of α-Fe 2 O 3 is experimentally measured in the absence of external spin biases. Our results highlight the significant opportunity offered by NV centers in diagnosing the underlying spin transport properties in a broad range of high-frequency magnetic materials such as two-dimensional magnets, spin liquids, and magnetic Weyl semimetals, which are challenging to access by the conventional measurement techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules

Abstract Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN surrogate for molecular design requires large-scale graph datasets and is usually a time-consuming process. Recent advances in GPUs and distributed computing open a path to reduce the computational cost for GCNN training effectively. However, efficient utilization of high performance computing (HPC) resources for training requires simultaneously optimizing large-scale data management and scalable stochastic batched optimization techniques. In this work, we focus on building GCNN models on HPC systems to predict material properties of millions of molecules. We use HydraGNN, our in-house library for large-scale GCNN training, leveraging distributed data parallelism in PyTorch. We use ADIOS, a high-performance data management framework for efficient storage and reading of large molecular graph data. We perform parallel training on two open-source large-scale graph datasets to build a GCNN predictor for an important quantum property known as the HOMO-LUMO gap. We measure the scalability, accuracy, and convergence of our approach on two DOE supercomputers: the Summit supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) and the Perlmutter system at the National Energy Research Scientific Computing Center (NERSC). We present our experimental results with HydraGNN showing (i) reduction of data loading time up to 4.2 times compared with a conventional method and (ii) linear scaling performance for training up to 1024 GPUs on both Summit and Perlmutter.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Maximizing Free Energy Gain

Maximizing the amount of work harvested from an environment is important for a wide variety of biological and technological processes, from energy-harvesting processes such as photosynthesis to energy storage systems such as fuels and batteries. Here, we consider the maximization of free energy—and by extension, the maximum extractable work—that can be gained by a classical or quantum system that undergoes driving by its environment. We consider how the free energy gain depends on the initial state of the system while also accounting for the cost of preparing the system. We provide simple necessary and sufficient conditions for increasing the gain of free energy by varying the initial state. We also derive simple formulae that relate the free energy gained using the optimal initial state rather than another suboptimal initial state. Finally, we demonstrate that the problem of finding the optimal initial state may have two distinct regimes, one easy and one difficult, depending on the temperatures used for preparation and work extraction. We illustrate our results on a simple model of an information engine.

Physics↗

Bi-triaxial photoconductive switch module

Methods, systems, and devices describe bi-triaxial photoconductive switch modules that that eliminate the need for external DC blocking capacitors, while providing a highly compact structure that can produce bipolar output waveforms conducive to feeding to radio-frequency (RF) devices, such as antennas. Some implementations of the disclosed bi-triaxial photoconductive switch modules utilize unified cast-in-place capacitors that can be designed with an appropriate geometry, volume and orientation to provide desired energy storage capacity while eliminating or reducing parasitics.

42 ENGINEERING↗

Nanoscale Quantum Imaging of Field-Free Deterministic Switching of a Chiral Antiferromagnet

Recently, unconventional spin-orbit torques (SOTs) with tunable spin generation have opened new pathways for designing novel magnetization control for cutting-edge spintronics innovations. A leading research thrust is to develop field-free deterministic magnetization switching for implementing scalable and energy favorable magnetic recording and storage, which have been demonstrated in conventional ferromagnetic and antiferromagnetic material systems. Here, in this work, we extend this advanced magnetization control strategy to chiral antiferromagnet Mn 3 ⁢Sn using spin currents with out-of-plane canted polarization generated from low-symmetry van der Waals (vdW) material WTe 2 . Numerical calculations suggest that dampinglike SOT of spins injected perpendicular to the kagome plane of Mn 3⁢ Sn serves as a driving force to rotate the chiral magnetic order, while the fieldlike SOT of spin currents with polarization parallel to the kagome plane provides the bipolar deterministicity to the magnetic switching in the absence of an external magnetic field. We further introduce scanning quantum microscopy to visualize nanoscale evolutions of Mn 3 ⁢Sn magnetic domains during the field-free switching process, corroborating the exceptionally large magnetic switching ratio up to 90%. Our results highlight the opportunities provided by hybrid SOT material platforms consisting of noncollinear antiferromagnets and low-symmetry vdW spin source materials for developing next-generation spintronic logic devices.

2-dimesional systems↗