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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 109 records · Page 6

Low-energy electron driven reactions in 2-bromo-5-nitrothiazole

Thiazole derivatives are biologically relevant molecules, used also in pharmaceutical applications. Herein, we report results for electron attachment to 2-bromo-5-nitrothiazole (BNT) in the gas phase. Employing two crossed electron–molecule beam experiments, we determined the efficiency curves of various fragment anions as a function of the initial electron energy between about 0 and 10 eV as well as the emission angle and kinetic energy distributions of Br− and NO2− ions formed from a resonance near 4 eV. The experiments were supported by quantum chemical calculations, exploring possible dissociation pathways along with their reaction energies. We also compared the electron attachment characteristics of BNT with those of the native thiazole molecule by performing electron attachment experiments and calculations for this molecule as well. Compared to thiazole, which is primarily degraded only by electrons with kinetic energies between about 5 and 10 eV, BNT is susceptible to low-energy electrons near 0 eV with enhanced cross section for (dissociative) electron attachment. However, although BNT offers two localization sites with high electron affinity (Br and NO2 moieties), we do not find the corresponding anions as the dominant negatively charged species formed upon electron attachment. Instead, the reaction channels with an abstraction of Br and NO2 as neutral radicals prevail, accompanied by the opening of the thiazole ring due to the relatively weak C–S bond.

Chen, Jiakuan (ORCID:0009000729608641)↗

Native Top-Down Mass Spectrometry Characterization of Model Integral Membrane Protein Bacteriorhodopsin

Bacteriorhodopsin (bR) from Halobacterium salinarum has been a model system for structural biology and is a structural template for the characterization of membrane G-protein couple receptors (GPCRs) in particular. Here, in this study, wild-type bacteriorhodopsin and two single-residue mutants were characterized by native top-down mass spectrometry (nTD-MS) with Orbitrap-based high-energy collision dissociation (HCD) and electron capture dissociation (ECD). After in-source dissociation ejected the membrane protein from detergent micelles, high-resolution native MS measurement allowed for identification of multiple proteoforms as well as lipid-bound forms. Further top-down MS measurements by HCD produced a large number of product ions for in-depth sequencing and unambiguous localization of post-translational modifications. For the first time, native TD-MS with ECD was used to characterize an integral membrane protein. ECD yielded fragments originating from all helices and loop regions, even accessing a sequence stretch that HCD could not. Combining HCD and ECD fragmentation patterns significantly enhanced the sequence coverage of bR. We propose bR to be a model analyte for testing nTD-MS performance for membrane proteins.

crystal cleavage↗

Identifying native point defect configurations in α-alumina

Intimately intertwined atomic and electronic structures of point defects govern diffusion-limited corrosion and underpin the operation of optoelectronic devices. For some materials, complex energy landscapes containing metastable defect configurations challenge first-principles modeling efforts. Here, we thoroughly reevaluate native point defect geometries for the illustrative case of α-Al 2 O 3 by comparing three methods for sampling candidate geometries in density functional theory calculations: displacing atoms near a naively placed defect, initializing interstitials at high-symmetry points of a Voronoi decomposition, and Bayesian optimization. We find symmetry-breaking distortions for oxygen vacancies in some charge states, and we identify several distinct oxygen split-interstitial geometries that help explain literature discrepancies involving this defect. We also report a surprising and, to our knowledge, previously unknown trigonal geometry favored by aluminum interstitials in some charge states. Importantly, these new configurations may have transformative impacts on our understanding of defect migration pathways in aluminum-oxide scales protecting metal alloys from corrosion. Overall, the Voronoi scheme appears most effective for sampling candidate interstitial sites because it always succeeded in finding the lowest-energy geometry identified in this study, although no approach found every metastable configuration. Finally, we show that the position of defect levels within the band gap can depend strongly on the defect geometry, underscoring the need to conduct careful searches for ground-state geometries in defect calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Introduction to this special section: Geothermal energy

Geothermal energy is a global renewable resource that has the potential to provide a significant portion of baseload energy in many regions. In the United States, it has the potential to provide 8.5% of the electric generation capacity by the middle of the century. In general, geothermal systems require heat, permeability, and water to be viable for energy generation. However, with current technologies, only heat is strictly necessary in a native system. Engineered geothermal systems (EGS) introduce water into the subsurface at elevated pressures and reduced temperatures and enhance permeability through hydraulic and/or shear fracturing. Additionally, although moderate- to high-temperature resources currently dominate geothermal energy production, low-temperature resources have been utilized for direct-use cases. When well balanced and maintained, geothermal resources can produce significant amounts of heat and achieve long-term sustainability on the order of an estimated tens to hundreds of years.

15 GEOTHERMAL ENERGY↗

Making Northway, Alaska Resilient and Sustainable Through Energy Efficiency and Solar Power

This project implemented energy efficiency measures and installed 6 kW solar arrays on three community buildings in Northway, Alaska, in a collaboration between the Department of Energy - Office of Indian Energy Policy and Programs, the Northway Village Council (NVC), the Tanana Chiefs Conference (TCC), and the Alaska Native Tribal Health Consortium (ANTHC). Northway is a small community in interior Alaska, close to the Canadian border, with high fuel and energy costs: $3.00 per gallon of diesel and $0.56 per kWh, respectively, in 2016, when the project began. The energy efficiency and solar power installation plans aligned with Northway’s long-term energy goals of increasing renewable energy and decreasing reliance on fossil fuels, per the Northway Community Energy Action Plan, the Alaska Interior Regional Energy Plan, and TCC Comprehensive Economic Development Strategy. The project focused on three buildings: (1) the community hall (and later office) building, (2) the washeteria building, and (3) the water/sewer garage. It included multiple directions for energy efficiency measures, such as installing LED lighting upgrades, programmable thermostats, vending machine energy misers, efficient pumps, and adding glycol loops at the water/sewer plant. Since the village has a high potential for solar energy, in order to increase resilience and decrease costs, solar systems were installed on three community buildings. Later, a battery was installed in the community hall to capture solar power produced but not used during the day, and allow the flexibility to use that power during evening and night, further decreasing the reliance on grid power for that building. Electricity savings realized by the village between 2011-2012 and 2018-2019 by improving energy efficiencies in the buildings and adding solar was 23%. This is despite the community hall doubling in size during the same time period. If that is taken into consideration (by adding community hall usage into the 2011-2012 usage one additional time), the energy savings from 2011-2012 to 2018-2019 was 37%.

14 SOLAR ENERGY↗

Combining Spatial and Temporal Resolution in Cryo-TEM of Device Materials: Preprint

Cryogenic transmission electron microscopy (cryo-TEM) has been instrumental to reducing the effects of electron-beam sample interactions and enabling higher spatial resolution studies of beam sensitive materials. However, the process of thinning and freezing samples for cryo-TEM characterization is often complex and frequently involves removing materials from their environment or stimuli of interest for extended times. This can allow for structural relaxation, diffusion, and other dynamic processes to occur prior to characterization; for energy materials like battery electrodes, this makes it difficult to precisely correlate the imaged structure with native structures that evolve in-situ during device processing, operation, or aging. Here, we present methods to prepare cryo-TEM samples from energy materials during these critical processes in the relevant device lifetimes. This offers insights into improving the temporal resolution of cryo-TEM, while still exploiting its ability to achieve high spatial resolutions in characterizing beam sensitive materials.

BASIC BIOLOGICAL SCIENCES,MATERIALS SCIENCE↗

Investigating the Effect of Water on the Mechanical Properties of Cellulose from Multiscale Molecular Dynamics Simulations

Classical molecular dynamics (MD) simulations provide insight into the structure and physicochemical properties of materials with atomic resolution. However, the length and time scales accessible to atomistic MD are orders of magnitude smaller than many relevant processes such as the response of a bulk material to experimentally accessible strain rates, which presents challenges when comparing models to experimental measurements. Bottom-up coarse-graining provides a means for systematically mapping atomistic information to lower resolution models to increase the length and time scales achievable by simulation. Cellulose is an abundant carbohydrate biopolymer with applications to many fields of research, such as materials science and renewable energy, due to its desirable mechanical properties and viability for conversion into biofuel. The effect of moisture content on the Young's modulus of cellulose is of special interest due to its native environment often being in the hydrated secondary plant cell wall and the grinding energy requirements for biomass feedstock preprocessing. The current work investigates the effects of water solvent on the Young's modulus of cellulose calculated from coarse-grained MD mechanical stress simulations. The coarse-grained model was parametrized from atomistic MD calculations of cellulose-cellulose potentials of mean force using umbrella sampling techniques under vacuum and solvated conditions. The Young's moduli of the coarse-grained cellulose assemblies parametrized from cellulose in vacuum or solvated in water were computed via mechanical stress simulations to highlight the importance of capturing solvent interactions for modeling the mechanical behavior of cellulose.

BASIC BIOLOGICAL SCIENCES,RADIATION PROTECTION AND↗

Native lattice strain induced structural earthquake in sodium layered oxide cathodes

Abstract High-voltage operation is essential for the energy and power densities of battery cathode materials, but its stabilization remains a universal challenge. To date, the degradation origin has been mostly attributed to cycling-initiated structural deformation while the effect of native crystallographic defects induced during the sophisticated synthesis process has been significantly overlooked. Here, using in situ synchrotron X-ray probes and advanced transmission electron microscopy to probe the solid-state synthesis and charge/discharge process of sodium layered oxide cathodes, we reveal that quenching-induced native lattice strain plays an overwhelming role in the catastrophic capacity degradation of sodium layered cathodes, which runs counter to conventional perception—phase transition and cathode interfacial reactions. We observe that the spontaneous relaxation of native lattice strain is responsible for the structural earthquake (e.g., dislocation, stacking faults and fragmentation) of sodium layered cathodes during cycling, which is unexpectedly not regulated by the voltage window but is strongly coupled with charge/discharge temperature and rate. Our findings resolve the controversial understanding on the degradation origin of cathode materials and highlight the importance of eliminating intrinsic crystallographic defects to guarantee superior cycling stability at high voltages.

25 ENERGY STORAGE↗

The Random Ray Method Versus Multigroup Monte Carlo: The Method of Characteristics in OpenMC and SCONE

The Random Ray Method (TRRM) is a recently developed approach to solving neutral particle transport problems based on the Method of Characteristics. While the method previously has been implemented only in closed-source or limited-functionality codes, this work describes its implementation in two open-source Monte Carlo codes: OpenMC and SCONE. The random ray implementations required small modifications to the existing Multigroup Monte Carlo (MGMC) solvers, offering a rare venue for redundant, fine-grained, "apples-to-apples" speed and accuracy comparisons between transport methods. To this end, TRRM and MGMC solvers are evaluated against each other using each code's native capabilities on reactor eigenvalue problems with different degrees of energy discretization. On the C5G7 benchmark (featuring only seven energy groups), TRRM achieves a maximum pin power error comparable to or lower than that of MGMC for a given run time. On a problem with 69 energy groups, MGMC is found to scale more efficiently, obtaining a lower pin power error for a given run time. However, the defining difference between the two transport methods is found to be their vastly different uncertainty distributions. Specifically, TRRM is found to maintain similar levels of accuracy and uncertainty throughout the simulation domain whereas MGMC can exhibit orders-of-magnitude greater errors in areas of the problem that feature low neutron flux. For instance, TRRM provided an up to 373 times speed advantage compared with MGMC for computing the flux in low-flux regions in the moderator surrounding the C5G7 core.

42 ENGINEERING↗

Chiral Magnon Mixing by Symmetry-Breaking in Collinear Ferrimagnets

Magnons in ferromagnets possess spin angular momentum defined by right-handed precession of the moment around the magnetization direction. In antiferromagnets with no net magnetization, left- and right-handed magnons are degenerate in the absence of an applied field. Ferrimagnets possess uncompensated magnetic sublattices, which should natively possess right- and left-handed magnons where their energy is split by the internal molecular field. Here, we show that 𝑅⁢Mn6⁢Sn6 (𝑅 =Tb, Er) ferrimagnets possess right- and left-handed magnon bands that cross at finite momentum (𝐤) within the basal plane, defining modes with opposite dynamical chirality. Depending on the symmetry of the ferrimagnetic order, which may be manipulated by varying the rare-earth magnetic anisotropy or with an applied field, the band crossing may remain a nodal line or may be gapped. The gapped modes contain hybridized chiral excitations whose chirality becomes 𝐤-dependent.

Jaishi, Dhurba R [Ames Laboratory]↗

First-principles study of quantum defect candidates in beryllium oxide

Beryllium oxide (BeO) is a promising host for quantum defects because of its ultrawide band gap. We conducted comprehensive first-principles investigations of the native point defects in BeO using density functional theory with a hybrid functional. We found that the beryllium and oxygen vacancies are the most stable defects, whereas other native defects such as interstitials or antisites have high formation energies. We investigate the point defects as candidates for quantum defects by examining spin states and internal optical transitions. Here, the oxygen vacancy ($V$$^{+}_{O}$) emerges as a suitable spin qubit or single-photon emitter; we also find its stability can be enhanced by forming a (V O – Li Be ) 0 complex with a Li acceptor. The $O$$^{–}_{Be}$ antisite also has desirable optical and spin properties. Overall, because of its desirable properties as a host material, BeO could be an excellent host for quantum defects, with $V$$^{+}_{O}$, (V O – Li Be ) 0 , and $O$$^{–}_{Be}$ as prime candidates.

36 MATERIALS SCIENCE↗

Point defects and doping in wurtzite LaN

Wurtzite LaN (wz-LaN) is a semiconducting nitride that has piezoelectric and ferroelectric properties, making it promising for applications in electronics, either as a binary compound or in alloys such as LaAlN. The prospects for wz-LaN in devices are influenced by the properties of point defects and impurities; here, we use first-principles density functional theory with a hybrid functional to calculate their formation energies, as well as their atomic and electronic structures. Among native point defects, we find that nitrogen-related defects, both vacancies ($V^+_N$) and interstitials ($N^-_i$), are energetically most favorable under most relevant chemical potentials and positions of the Fermi level; $V^0_N$ may additionally be observed under N-poor conditions, and $N^0_i$ may be prominent under N-rich conditions. We also investigate the incorporation of oxygen and hydrogen, which will likely be present as unintentional impurities. We find that the $O^+_N$ substitutional species readily forms, but oxygen will not lead to n-type conductivity due to formation of DX centers and compensation by interstitial defects. Similarly, substitutional HN and interstitial H i can compensate both p- and n-type dopants. Our results provide detailed, microscopic guidance for the development of electronic devices based on wz-LaN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Improved Benchmarking of Cohesive Elements in Abaqus Standard for Predicting Disbond and Delamination in Composite Structures

Traditional approaches for aircraft certification require the assumption of an initial flaw condition, either represented as barely visible impact damage (BVID) or through inclusion of a Teflon insert to serve as surrogate damage. Based on the initial composite damage state, the structure must be shown to demonstrate structural durability and damage tolerance (DaDT) according to the following criteria: a. Damage displays no detrimental growth under cyclic loading b. The structure is able to sustain design limit load (DLL) Currently, the only available manner for validating structural performance is through test. Since damage can occur over a wide variety of areas within a structure, this approach has proven to be increasingly expensive and time consuming for composite airframes and acreage structure within the design-test-certification building block. A further complicating factor is the requirement to accurately capture the most critical damage morphologies as a starting condition. To understand the severity of the damage, it is either required to experimentally determine the most critical areas at tremendous expense or rely on legacy data of similar structural testing, which limits design space expansion. A preferred solution is to use advanced analysis to provide improved understanding of load margins for critical locations based on a wide variety of potential starting damage conditions. The standard industry approach for DaDT certification adheres to the use of the traditional virtual crack closure technique (VCCT) method. VCCT is generally a preferred method because it conforms to the current certification principles of damage from a known flaw, and when used correctly, can be effective at predicting delamination propagation under static and cyclic loading. The VCCT method requires the inclusion of an initial flaw in the finite element (FE) model requiring a-priori knowledge of the flaw location. This in turn requires a plethora of analysis cases to be examined to cover a reasonable span of potential damage states. Additionally, the VCCT approach requires node-to-node connectivity rendering it incompatible with the best practices and approaches for using continuum damage mechanics (CDM) based progressive damage and failure analysis (PDFA) tools within a typical FE solver. Alternatives to VCCT have emerged in the form of cohesive elements which utilize the cohesive zone model (CZM). Unlike VCCT which models linear elastic fracture mechanics, cohesive elements couples continuum and fracture based responses through the use of bilinear traction separation laws. These laws are defined based on a penalty stiffness, a cohesive strength, and a strain energy release rate. The approach can be mesh regularized with native cohesive elements within many FE solvers such as Abaqus and LS-DYNA. In Phase I of the NASA Advanced Composites Consortium (ACC) post-buckled stiffened panel with BVID, Strength and Life [1], the performance of cohesive elements were benchmarked in comparison to VCCT and LEFM solutions and showed good agreement using Abaqus explicit [2]. To realize savings on current and future programs, it is still necessary to close technical gaps related to the use of cohesive elements with Abaqus Standard. Within a program environment, standard finite element analysis is the preferred analytical capability for quasi-static loading as it eliminates uncertainty due to oscillatory behavior commonly seen with explicit analysis. This oscillatory behavior creates difficulties in writing margins of safety based on the analysis. The use of negative tangent stiffness material models complicates convergence which typically requires the use of numerical controls such as viscous damping to overcome. To date, there has not been a comprehensive study on how to establish best practices for cohesive element convergence for predictive capability within the Abaqus implicit solver. In pursuit of these goals, under the NASA ACC program, several numerical benchmark problems were proposed including pure mode I (double cantilevered beam – DCB), pure mode II (end notch flexure – ENF), and symmetric/unsymmetric evolving mixed mode (single leg bend – SLB). This paper focuses on the use of cohesive elements to model the delamination through the use of CZM. Specifically, finite element models for the DCB, ENF, symmetric SLB, and unsymmetric SLB, are developed and various solution controls for convergence are studied to develop a best practice. Once the best practice has been developed, the predictive capability of the objective CZM model is used to analyze the hat pull-off strength of a standard hat stiffened configuration under various loading conditions.

Abaqus↗

Modular scalable power conversion

A cascaded architecture composed of interconnected blocks that are each designed to process constant power and eliminate bulk energy storage are provided. Further, local controls within each block natively achieve both block- and system-level aims, making the system modular and scalable. Further methods of providing power conversion using such interconnected clocks are also provided.

Maksimovic, Dragan↗

Elucidating interprotein energy transfer dynamics within the antenna network from purple bacteria

In photosynthesis, absorbed light energy transfers through a network of antenna proteins with near-unity quantum efficiency to reach the reaction center, which initiates the downstream biochemical reactions. While the energy transfer dynamics within individual antenna proteins have been extensively studied over the past decades, the dynamics between the proteins are poorly understood due to the heterogeneous organization of the network. Previously reported timescales averaged over such heterogeneity, obscuring individual interprotein energy transfer steps. Here, we isolated and interrogated interprotein energy transfer by embedding two variants of the primary antenna protein from purple bacteria, light-harvesting complex 2 (LH2), together into a near-native membrane disc, known as a nanodisc. We integrated ultrafast transient absorption spectroscopy, quantum dynamics simulations, and cryogenic electron microscopy to determine interprotein energy transfer timescales. By varying the diameter of the nanodiscs, we replicated a range of distances between the proteins. The closest distance possible between neighboring LH2, which is the most common in native membranes, is 25 Å and resulted in a timescale of 5.7 ps. Larger distances of 28 to 31 Å resulted in timescales of 10 to 14 ps. Corresponding simulations showed that the fast energy transfer steps between closely spaced LH2 increase transport distances by ∼15%. Overall, our results introduce a framework for well-controlled studies of interprotein energy transfer dynamics and suggest that protein pairs serve as the primary pathway for the efficient transport of solar energy.

59 BASIC BIOLOGICAL SCIENCES↗

Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis

Abstract Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative properties remains incomplete. Here we study the excited states and radiative lifetimes of over 20 native defects and carbon or oxygen impurities in hBN using ab initio density functional theory and GW plus Bethe-Salpeter equation calculations, generating a large data set of their emission energy, polarization and lifetime. We find a wide variability across quantum emitters, with exciton energies ranging from 0.3 to 4 eV and radiative lifetimes from ns to ms for different defect structures. Through a Bayesian statistical analysis, we identify various high-likelihood charge-neutral defect emitters, among which the native V N N B defect is predicted to possess emission energy and radiative lifetime in agreement with experiments. Our work advances the microscopic understanding of hBN single-photon emitters and introduces a computational framework to characterize and identify quantum emitters in 2D materials.

Chemistry↗

Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage

Metal hydrides are attractive for compact, low-pressure hydrogen storage, yet a foundational understanding of factors governing their thermodynamics and kinetics is still lacking. Predictive modeling from the atomic to the microstructural scale plays a critical role in addressing these gaps, particularly for nanoscale materials, which promise improved performance but are difficult to probe. In this paper, we summarize strategies being developed within the Hydrogen Materials—Advanced Research Consortium (HyMARC) for going beyond conventional models to incorporate more complex physics, more realistic structures, and better approximation of operation conditions in simulations of nanoscale metal hydrides. We highlight four beyond-ideal factors that influence predicted performance: (1) surface anharmonic dynamics, (2) interface and surface energy penalties, (3) mechanical stress under confinement, and (4) the presence of native surface oxide. Approaches for addressing these factors are demonstrated on model materials representative of high-capacity hydrogen storage systems, and implications for understanding performance under operating conditions are discussed.

08 HYDROGEN↗

Renewable Energy Integration in Remote Alaska Communities

This guide was developed through the U.S. Department of Energy (DOE) Energy Transitions Initiative Partnership Project (ETIPP) technical assistance (TA) projects for Nikolski and St. George. Both communities had wind turbine projects that failed due to integration and maintenance issues. Due to these failures, Nikolski and St. George sought help to investigate renewable energy alternatives and associated integration strategies, with a focus on technologies that could be easily maintained within the community. The primary objective of this guide was to interview subject matter experts and document lessons learned to address potential renewable energy and storage integration issues in remote Alaskan communities. This guide is intended to provide information to rural Alaskan communities considering renewables with the purpose of sharing best practices and case studies to facilitate the successful implementation of future renewable energy projects.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗