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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Complete Performance Comparison Between the Optimized Image Construction Algorithm (U-MBIR) and the Existing Reconstruction Algorithm for Detecting Defects and Damage in Concrete

Reinforced concrete (RC) is a composite material subjected to mechanical, thermal, and chemical loads throughout its service life. Because of these external stressors and the susceptibility of RC structural members to shrinkage and microcracking, the material degrades throughout its life cycle. This deterioration can lead to a decrease in member capacity and, ultimately, poses a threat to the structural integrity. Thus, it is crucial that the damage caused by aging and degradation be monitored and assessed at regular intervals throughout the material’s service life. Since coring of the material is typically not feasible for in-service structural systems, non-destructive evaluation (NDE) methodologies are used to assess remaining structural capacity. NDE methods enable surface and subsurface examination without damaging or degrading the medium. Moreover, RC is a critical component of nuclear power plants; thus, its safety and reliability must be thoroughly examined throughout the life cycle of the structural system. Ultrasonic measurements have been an industry standard for both surface and subsurface inspections. To this end, Oak Ridge National Laboratory (ORNL) has researched and developed advanced image reconstruction algorithms to capture internal damage. The results and discussion presented herein summarize the current state of the ultrasonic model–based iterative reconstruction (U-MBIR) algorithm developed at ORNL. More specifically, this report presents a comparison between reconstruction images produced via a widely employed ultrasonic NDE technique—the synthetic aperture focusing technique (SAFT)—and the ORNL-developed U-MBIR algorithm. These NDE methodologies are demonstrated using ultrasonic data collected from four concrete specimens. Overall, the U-MBIR algorithm eliminates artifacts and noise that are typically present within the SAFT reconstructions, and it shows defects and anomalies more clearly than the SAFT images. In conclusion, this algorithm is suitable for identifying concrete defects, although more improvements and optimization could be done to better define internal defects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Neural Density Estimation and Uncertainty Quantification for ChemCam Spectra [Slides]

The ChemCam instrument of Curiosity uses laser-induced breakdown spectroscopy (LIBS). It fires a laser at target and vaporizes rock surfaces, creating a plasma. Three spectrographs divide the plasma light into wavelengths for chemical analysis: ultraviolet, violet, and visible near-infrared. Regression methods (SVR, PCR, CNN) have been employed for calibration (prediction of the elemental composition of samples); however, labeled ChemCam samples are limited. Here, we focus on unsupervised learning and employ generative models from ChemCam analysis. Further, we use labels (supervised) in combination to the generative model to compute uncertainties related to predictions. We report generative modeling can be successfully applied to model real-world data. Normalizing flow models can be efficiently constructed on latent spaces for fast downstream inference. Unsupervised and supervised learning can be combined to form an uncertainty quantification framework.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Construction of Nitrogen-abundant Graphyne Scaffolds via Mechanochemistry-Promoted Cross-Linking of Aromatic Nitriles with Carbide Toward Enhanced Energy Storage

The 2D graphyne-related scaffolds linked by carbon–carbon triple bonds have demonstrated promising applications in the field of catalysis and energy storage due to their unique features including high conductivity, permanent porosity, and electron-rich properties. However, the construction of related scaffolds is still mainly limited to the cross-linking of CaC 2 with multiple substituted aromatic halogens and there is still a lack of efficient methodology capable of introducing high-concentration heteroatoms within the architectures. The development of alternative and facile synthesis procedures to afford nitrogen-abundant graphyne materials is highly desirable yet challenging in the field of energy storage, particularly via the facile mechanochemical procedure under neat and ambient conditions. Here, in this study, graphyne materials with abundant nitrogen-containing species (nitrogen content of 6.9–29.3 wt.%), tunable surface areas (43–865 m 2 g -1 ), and hierarchical porosity are produced via the mechanochemistry-driven pathway by deploying highly electron-deficient multiple substituted aromatic nitriles as the precursors, which can undergo cross-linking reaction with CaC 2 to afford the desired nitrogen-doped graphyne scaffolds efficiently. Unique structural features of the as-synthesized materials contributed to promising performance in supercapacitor-related applications, delivering high capacitance of 254.5 F g -1 at 5 mV s -1 , attractive rate performance, and good long-term stability.

25 ENERGY STORAGE↗
DOE OSTI2021

Islands in de Sitter space

We consider black holes in 2d de Sitter JT gravity coupled to a CFT, and entangled with matter in a disjoint non-gravitating universe. Tracing out the entangling matter leaves the CFT in a density matrix whose stress tensor backreacts on the de Sitter geometry, lengthening the wormhole behind the black hole horizon. Naively, the entropy of the entangling matter increases without bound as the strength of the entanglement increases, but the monogamy property predicts that this growth must level off. We compute the entropy via the replica trick, including wormholes between the replica copies of the de Sitter geometry, and find a competition between conventional field theory entanglement entropy and the surface area of extremal “islands” in the de Sitter geometry. The black hole and cosmological horizons both play a role in generating such islands in the backreacted geometry, and have the effect of stabilizing the entropy growth as required by monogamy. We first show this in a scenario in which the de Sitter spatial section has been decompactified to an interval. Then we consider the compact geometry, and argue for a novel interpretation of the island formula in the context of closed universes that recovers the Page curve. Finally, we comment on the application of our construction to the cosmological horizon in empty de Sitter space.

2D gravity↗
DOE OSTI2021

Assessment of model parameters in MFiX particle-in-cell approach

The limitations in numerical treatment of solids-phase in conventional methods like Discrete Element Model and Two-Fluid Model have facilitated the development of alternative techniques such as Particle-In-Cell (PIC). However, a number of parameters are involved in PIC due to its empiricism. In this work, global sensitivity analysis of PIC model parameters is performed under three distinct operating regimes common in chemical engineering applications, viz. settling bed, bubbling fluidized bed and circulating fluidized bed. Simulations were performed using the PIC method in Multiphase Flow with Interphase eXchanges (MFiX) developed by National Energy Technology Laboratory (NETL). A non-intrusive uncertainty quantification (UQ) based approach is applied using Nodeworks to first construct an adequate surrogate model and then identify the most influential parameters in each case. This knowledge will aid in developing an effective design of experiments and determine optimal parameters through techniques such as deterministic or statistical calibration.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

The physical chemistry of solar fuels catalysis

The demonstration of effective light-driven electrochemical water splitting at the surface of a TiO 2 electrode in the seminal 1972 Honda–Fujishima publication spurred global research efforts to understand this effect and design advanced systems for solar H 2 generation from water as a carbon-free and sustainable fuel. In the 50+ years since that discovery, research investigating approaches toward the catalytic generation of the so-called “solar fuels,” i.e., not only H 2 from water but also CO 2 reduction products and NH 3 from N 2 , has expanded dramatically in scope and scale. The development of new experimental and computational methods and construction and commissioning of large-scale facilities have paved the way for important insights into the machinery of natural photosynthesis, leading to a greater understanding of the complexity of light-to-chemical energy conversion with an exquisite temporal and spatial resolution. Finally, these studies have provided the foundation for biologically inspired molecular and hybrid designs with the goal to promote the photochemical steps critical to solar fuels generation while avoiding unproductive or unnecessary pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Illinois Storage Corridor - CarbonSAFE Phase III: Policy, Regulatory, Legal and Permitting Characteristics; Subtask 5.5

The Illinois Storage Corridor (ISC) project aims to advance the commercial development and implementation of carbon capture and storage (CCS) technologies within a region in Illinois of suitable geology for carbon dioxide (CO 2 ) storage in deep saline aquifers. The project partners have annual emissions greater than 6.5 million tonnes per year; storage hubs are being explored at two sites—one near the One Earth Energy facility in east-central Illinois, and one near the Prairie State Generating Company campus in southwest Illinois. To implement the technology, legal, policy, and economic considerations must be explored. The United States Environmental Protection Agency (US EPA) administers the Underground Injection Control (UIC) program and is responsible for issuing Class VI permits to construct and operate CO 2 injection wells, i.e., a UIC Class VI well permit is required to inject CO 2 into the subsurface for geologic sequestration. The largest consideration of the Class VI well requirements is to protect underground sources of drinking water (USDWs). Additionally discussed are considerations for Class VI permits relating to public engagement. Besides permitting, property rights to storage sites, subsurface pore spaces, and areas for pipeline transportation must be secured. Pore space rights is still a novel concept being explored and not yet addressed by the Illinois legislature. It is believed that surface property rights are required for the subsurface pore space below, so long as there is not a separated mineral estate in the subsurface. Illinois legislature has addressed securing rights-of-way for CO 2 transportation, allowing for easements and the exercise of eminent domain to secure such rights. Economically, the incentives for CCS are ever-expanding. Recently, the federal government broadened the availability and increased the dollar-amounts for the § 45Q tax credits for geological storage of carbon oxides. Congress has also authorized the Advanced Industrial Facilities Development Program which allocates billions of dollars in funds to installing technology at industrial facilities to reduce greenhouse gas emissions. On the state level, Illinois has had its own incentives for CCS projects since 2009 and expanded its emission-related goals again in 2021. The law enacted in 2021 specifically creates a commission to explore implementing CCS at Prairie State Generating Company, a partner on the Illinois Storage Corridor project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

UV‐induced degradation of high‐efficiency silicon PV modules with different cell architectures

Abstract Degradation from ultraviolet (UV) radiation has become prevalent in the front of solar cells due to the introduction of UV‐transmitting encapsulants in photovoltaic (PV) module construction. Here, we examine UV‐induced degradation (UVID) in various commercial, unencapsulated crystalline silicon cell technologies, including bifacial silicon heterojunction (HJ), interdigitated back contact (IBC), passivated emitter and rear contact (PERC), and passivated emitter rear totally diffused (PERT) solar cells. We performed UV exposure tests using UVA‐340 fluorescent lamps at 1.24 W·m −2 (at 340 nm) and 45°C through 4.02 MJ·m −2 (2000 h). Our results showed that modern cell architectures are more vulnerable to UVID, leading to a significant power decrease (−3.6% on average; −11.8% maximum) compared with the conventional aluminum back surface field (Al‐BSF) cells (<−1% on average). The power degradation is largely caused by the decrease in short‐circuit current and open‐circuit voltage. A greater power decrease is observed in bifacial cells with rear‐side exposure compared with those with front‐side exposure, indicating that the rear side is more susceptible to UV damage. Secondary ion mass spectroscopy (SIMS) confirmed an increase in hydrogen concentration near the Si/passivation interface in HJ and IBC cells after UV exposure; the excess of hydrogen could result in hydrogen‐induced degradation and subsequently cause higher recombination losses. Additionally, surface oxidation and hot‐carrier damage were identified in PERT cells. Using a spectral‐based analysis, we obtained an acceleration factor of 5× between unpackaged cells (containing a silicon nitride antireflective coating on the front) in the UV test and an encapsulated module (with the front glass and encapsulant blocking 90% of the UV at 294 nm and 353 nm, respectively) in outdoor conditions. From the analytical calculations, we show that a UV‐blocking encapsulant can reduce UV transmission in the module by an additional factor of ~50.

14 SOLAR ENERGY↗
DOE OSTI2023

Understanding hydrogen electrocatalysis by probing the hydrogen-bond network of water at the electrified Pt–solution interface

Rational construction of the electrode–solution interface where electrochemical processes occur is of paramount importance in electrochemistry. Efforts to gain better control and understanding of the interface have been hindered by lack of probing methods. Here, in this study, we show that the hydrogen evolution and oxidation reactions (HER/HOR) catalysed by platinum in base can be promoted by introduction of N-methylimidazoles at the platinum–water interface. In situ spectroscopic characterization together with simulations indicate that the N-methylimidazoles facilitate diffusion of hydroxides across the interface by holding the second layer of water close to platinum surfaces, thereby promoting the HER/HOR. We thus propose that the HER/HOR kinetics of platinum in acid and base is governed by diffusion of protons and hydroxides, respectively, through the hydrogen-bond network of interfacial water by the Grotthuss mechanism. Moreover, we demonstrate a 40% performance improvement of an anion exchange membrane electrolyser by adding 1,2-dimethylimidazole into the alkali fed into its platinum cathode.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure-based group A streptococcal vaccine design: Helical wheel homology predicts antibody cross-reactivity among streptococcal M protein–derived peptides

Group A streptococcus (Strep A) surface M protein, an α-helical coiled-coil dimer, is a vaccine target and a major determinant of streptococcal virulence. The sequence-variable N-terminal region of the M protein defines the M type and also contains epitopes that promote opsonophagocytic killing of streptococci. Recent reports have reported considerable cross-reactivity among different M types, suggesting the prospect of identifying cross-protective epitopes that would constitute a broadly protective multivalent vaccine against Strep A isolates. In this work, we have used a combination of immunological assays, structural biology, and cheminformatics to construct a recombinant M protein–based vaccine that included six Strep A M peptides that were predicted to elicit antisera that would cross-react with an additional 15 nonvaccine M types of Strep A. Rabbit antisera against this recombinant vaccine cross-reacted with 10 of the 15 nonvaccine M peptides. Two of the five nonvaccine M peptides that did not cross-react shared high sequence identity (≥50%) with the vaccine peptides, implying that high sequence identity alone was insufficient for cross-reactivity among the M peptides. Additional structural analyses revealed that the sequence identity at corresponding polar helical-wheel heptad sites between vaccine and nonvaccine peptides accurately distinguishes cross-reactive from non–cross-reactive peptides. On the basis of these observations, we developed a scoring algorithm based on the sequence identity at polar heptad sites. When applied to all epidemiologically important M types, this algorithm should enable the selection of a minimal number of M peptide–based vaccine candidates that elicit broadly protective immunity against Strep A.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Surface analysis insight note: Differentiation methods applicable to noisy data for determination of sp2‐ versus sp3‐hybridization of carbon allotropes and AES signal strengths

The derivatives of the spectra are commonly used for quantification in Auger Electron Spectroscopy (AES) spectra, while the derivative of the KLL C Auger line has proven to be valuable in obtaining a measure of the relative proportions of sp 2 ‐ and sp 3 ‐hybridization using the D‐parameter in both AES and X‐ray Photoelectron Spectroscopy (XPS). Differentiation of X‐ray Photoelectron Spectroscopy (XPS) and Auger Electron Spectroscopy (AES) spectra by numerical means is presented and illustrated for polymeric, such as PEEK and Nylon, as well as for graphitic materials including highly ordered pyrolytic graphite and graphene oxide. The most commonly available Savitzky–Golay method is explained mathematically and developed through the case of constructing a 5‐point quadratic polynomial convolution kernel suitable for differentiating spectra of adequate signal to noise. The concept of differentiation of spectra where signal to noise is less than adequate is also developed. Two alternative strategies to Savitzky–Golay differentiation are presented, which fit curves to data that allow derivatives to be obtained where Savitzky–Golay would otherwise fail. These alternative methods involve constructing a parametric curve that fits data over the entire energy interval of interest. Derivatives of spectra are then obtained by differentiating these parametric curves directly. A comparison of results for different materials for which specific sp 2 ‐ vs sp 3 ‐hybridized carbon proportions are of interest is used to emphasize the importance of characterizing methods used to differentiate spectra and understanding the characteristics of instrumentation used to measure spectra. The case for using Principal Component Analysis noise reduction with C KLL spectra is made for spectra collected from a heterogeneous graphene oxide sample.

Fairley, Neal↗
DOE OSTI2021

Employing the Dynamics of the Electrochemical Interface in Aqueous Zinc-Ion Battery Cathodes

Intrinsically stable materials are desirable for constructing energy storage devices, which aim to demonstrate durability under the harsh electrochemical conditions that are detrimental to their lifespan. However, in this study it is demonstrated that the intrinsic instability of an electrochemical interface can be converted from an obstacle into an advantage. In aqueous zinc-ion batteries, manganese oxide (MnO 2 ) exhibits considerable dissolution even in electrolyte containing Mn 2+ salt. Balancing with redeposition alleviates the harmful impact of dissolution on performance and alters the trajectory of the active phase. Inclusion of Mn 2+ salt in the electrolyte induces MnO 2 deposition on all conductive surfaces, requiring that distracting side reactions be eliminated to isolate the dynamics of the active phase. Under conditions favoring dissolution, capacity decreases dramatically and a highly crystalline tetragonal ZnMn 2 O 4 phase forms, while redeposition helps maintain capacity and promotes a disordered cubic Zn-rich phase. Ultimately, this work aims to illuminate a path forward to unlock the potential of batteries made with materials that are fundamentally unstable in their operating environment.

25 ENERGY STORAGE↗
DOE OSTI2022

Mitigating life cycle GHG emissions of roads to be built through 2030: Case study of a Chinese province

We report the expansion of road networks in emerging economies such as China causes significant greenhouse gas (GHG) emissions. This development is conflicting with China's commitment to achieve carbon neutrality. Thus, there is a need to better understand life cycle emissions of road infrastructure and opportunities to mitigate these emissions. Existing impact studies of roads in developing countries do not address recycled materials, improved pavement maintenance, or pavement-vehicle interaction and electric vehicle (EV) adoption. Combining firsthand information from Chinese road construction engineers with publicly available data, this paper estimates a comprehensive account of GHG emissions of the road pavement network to be constructed in the next ten years in the Shandong province in Northern China. Further, we estimate the potential of GHG emission reductions achievable under three scenario sets: maintenance optimization, alternative pavement material replacement, and EV adoption. Results show that the life cycle GHG emissions of highways and Class 1–4 roads to be constructed in the next 10 years amount to 147 Mt CO2-eq. Considering the use phase in our model reveals that it is the dominant stage in terms of emissions, largely due to pavement-vehicle interaction. Vehicle electrification can only moderately mitigate these emissions. Other stages, such as materials production and road maintenance and rehabilitation, contribute substantially to GHG emissions as well, highlighting the importance of optimizing the management of these stages. Surprisingly, longer, not shorter maintenance intervals, yield significant emission reductions. Another counter-intuitive finding is that thicker and more material-intensive pavement surfaces cause lower emissions overall. Taken together, optimal maintenance and rehabilitation schedules, alternative material use, and vehicle electrification provide GHG reduction potentials of 11%, 4%–16% and 2%–6%, respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Data Generation for Machine Learning Interatomic Potentials and Beyond

The field of data-driven chemistry is undergoing an evolution, driven by innovations in machine learning models for predicting molecular properties and behavior. Recent strides in ML-based interatomic potentials have paved the way for accurate modeling of diverse chemical and structural properties at the atomic level. The key determinant defining MLIP reliability remains the quality of the training data. A paramount challenge lies in constructing training sets that capture specific domains in the vast chemical and structural space. This Review navigates the intricate landscape of essential components and integrity of training data that ensure the extensibility and transferability of the resulting models. We delve into the details of active learning, discussing its various facets and implementations. We outline different types of uncertainty quantification applied to atomistic data acquisition and the correlations between estimated uncertainty and true error. The role of atomistic data samplers in generating diverse and informative structures is highlighted. Furthermore, we discuss data acquisition via modified and surrogate potential energy surfaces as an innovative approach to diversify training data. The Review also provides a list of publicly available data sets that cover essential domains of chemical space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Constructing a square-like copper cluster to boost C–C coupling for CO 2 electroreduction to ethylene

The CO 2 electroreduction reaction (CO 2 ER) to ethylene (C 2 H 4 ) offers the dual promise of lowering CO 2 emission while storing energy from renewable electricity, for which the development of highly efficient electrocatalysts is of great significance. Herein, by means of density functional theory (DFT) computations, we designed an electrocatalyst for CO 2 -to-C 2 H 4 conversion by anchoring a Cu 5 cluster supported on a MoS 2 monolayer with an S monovacancy (Cu 5 @MoS 2 ). Our results revealed that one Cu atom of the Cu 5 cluster was embedded into the framework of the defective MoS 2 monolayer, while the other four Cu atoms form a square-like island over the substrate surface. Interestingly, the C–C coupling between two *CO species can easily occur on the unique square-like active site with a low kinetic barrier of 0.56 eV to form the key *C 2 O 2 intermediate, which can then be hydrogenated to the C 2 H 4 product with a very low limiting potential (–0.32 eV). Significantly, alkaline conditions (pH = 13) are beneficial to further promote C 2 H 4 synthesis. Finally, our work may offer a new avenue to precisely modulate the structures of Cu clusters for converting CO 2 into high-value target products.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

DNA-mediated assembly of Au bipyramids into anisotropic light emitting kagome superlattices

Colloidal crystal engineering with DNA allows one to design diverse superlattices with tunable lattice symmetry, composition, and spacing. Most of these structures follow the complementary contact model, maximizing DNA hybridization on building blocks and producing relatively close-packed lattices. Here, low-symmetry kagome superlattices are assembled from DNA-modified gold bipyramids that can engage only in partial DNA surface matching. The bipyramid dimensions and DNA length can be engineered for two different superlattices with rhombohedral unit cells, including one composed of a periodic stacking of kagome lattices. Enabled by the partial facet alignment, the kagome lattices exhibit lattice distortion, bipyramid twisting, and planar chirality. When conjugated with Cy-5 dyes, the kagome lattices serve as cavities with high-density optical states and large Purcell factors along lateral directions, leading to strong dipole radiation along thezaxis and facet-dependent light emission. Such complex optical properties make these materials attractive for lasers, displays, and quantum sensing constructs.

Science & Technology - Other Topics↗
DOE OSTI2021

Real Space Quantum Cluster Formulation for the Typical Medium Theory of Anderson Localization

We develop a real space cluster extension of the typical medium theory (cluster-TMT) to study Anderson localization. By construction, the cluster-TMT approach is formally equivalent to the real space cluster extension of the dynamical mean field theory. Applying the developed method to the 3D Anderson model with a box disorder distribution, we demonstrate that cluster-TMT successfully captures the localization phenomena in all disorder regimes. As a function of the cluster size, our method obtains the correct critical disorder strength for the Anderson localization in 3D, and systematically recovers the re-entrance behavior of the mobility edge. From a general perspective, our developed methodology offers the potential to study Anderson localization at surfaces within quantum embedding theory. This opens the door to studying the interplay between topology and Anderson localization from first principles.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Calibration of the ProtoDUNE Horizontal-Drift position reconstruction using a laser system

Forthcoming in the next decade of neutrino physics advancements is the construction of the Deep Underground Neutrino Experiment (DUNE), a long baseline neutrino oscillation experiment which has the potential to answer fundamental questions such as why there is more matter than antimatter in the universe, and ultimately why we exist at all. A prototype of this experiment, ProtoDUNE, sits in a charged particle test beam at the European Organization for Nuclear Research (CERN) and uses Liquid Argon time projection chambers to image interactions of these particles. ProtoDUNE Single-Phase (ProtoDUNESP) had positively charged hadrons as well as positrons in its initial 2018 beam data run. Because ProtoDUNE is a surface-based time projection chamber, it experiences a constant influx of cosmic rays. These cosmic rays ionize the liquid argon within the detector, resulting in an accumulation of slow moving positive ions towards the cathode. This local charge distribution results in electric field non uniformities, which can have a significant effect on the accuracy of the event reconstruction. This paper outlines a monte carlo simulation study which adapts methodology from the MicroBooNE experiment, another neutrino oscillation experiment, to derive electric field correction maps which can correct for distortions of the electric field within the detector. These correction maps accurately estimate the electric field throughout the detector volume and correct for uncertainties in reconstructed event data enabling for physics discoveries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗