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At least 1,495 records · Page 83

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NASA NTRS2005

Spectral Atlas of X-ray Lines Emitted During Solar Flares Based on CHIANTI

A spectral atlas of X-ray lines in the wavelength range 7.47-18.97 Angstroms is presented, based on high-resolution spectra obtained during two M-class solar flares (on 1980 August 25 and 1985 July 2) with the Flat Crystal Spectrometer on board the Solar Maximum Mission. The physical properties of the flaring plasmas are derived as a function of time using strong, isolated lines. From these properties predicted spectra using the CHIANTI database have been obtained which were then compared with wavelengths and fluxes of lines in the observed spectra to establish line identifications. identifications for nearly all the observed lines in the resulting atlas are given, with some significant corrections to previous analysis of these flare spectra.

Landi, E.↗

DOE OSTI2024

Predicted thermophysical properties of UN, PuN, and (U,Pu)N

Molecular dynamics and density functional theory simulations are used to predict the lattice and electronic contributions of thermophysical properties for UN, PuN, and mixed (U,Pu)N systems. The properties predicted include the lattice parameter, linear thermal expansion, enthalpy, and specific heat capacity, as a function of temperature. The simulation predictions for high temperature specific heat capacity are compared against experimental measurements to understand the behavior, and why differences in the experimental measurements are observed. The influence of adding U vacancies, N interstitials, and Pu to UN is also examined. For this, a new PuN potential parameter set is developed and used with the Kocevski UN potential, enabling the dynamics of mixed (U,Pu)N systems to be studied. How defects impact the thermophysical properties is important for understanding fuel behavior under different reactor conditions, and these mechanistic predictions can be used to support fuel performance codes where data is scarce.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

A Level Set Model for Structured Mesh Representation of Fibrous Preforms used in Composites Manufacturing

Here, a model for implicit representation of fibrous and woven preforms used for composites manufacturing is described. The method is based on a level set function defined on a structured mesh to implicitly capture the complex fiber and weave geometries. Since most software packages used to model woven preforms are based on unstructured mesh, a numerical model for transforming a discretized surface to a structured mesh representation and vice-a-versa is presented. Specific emphasis is on scalable computation of a level set function for large and complex 3D woven structures from a triangulated surface of the smallest unit (yarn). The model is applied to capture a periodic 3D layered 5-harness satin (5HS) weave geometry on a structured mesh. Geometric transformations needed to efficiently compute the level set function for the 3D structure on a high resolution mesh are described. Effects of mesh resolution on the geometric features such as number of resolved fibers, effective fiber size, and the surface area to volume ratio of the iso-surface are analyzed. Using the distance property of the level set function, an approach to evaluate the structure function resulting from transient evolving topology representing densification due to matrix phase depositions is also presented. The approach captures transition of the geometric characteristic from fiber governed at early stages of densification to yarn governed at the terminal stage.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Water treatment based on atomically engineered materials: Atomic layer deposition and beyond

Global water stress and challenges for producing sufficient supplies of fit-for-purpose water are amplifying. Atomically engineered interfaces are emerging as a powerful tool in the fabrication of advanced water treatment materials. Atomic layer deposition (ALD) and recently developed related methods, such as sequential infiltration synthesis (SIS), offer a tremendously diverse library of chemistries for interface functionalization. Thickness, stoichiometry, and physicochemical properties can be manipulated with precision. We review their fundamental physical chemistry and processing factors. ALD/SIS engineering strategies, including direct deposition, growth with intermediate layers, and secondary treatment are presented with realization of efficient water treatment. We lay out a pathway to establishing an ALD/SIS-based universal functionalization platform for water treatment, including sensitization strategies, in situ regulation, secondary reactions, and simulation/machine learning. Furthermore, we also provide a perspective on ALD/SIS-based interface engineering via synergy with other widely used interface engineering techniques to develop facile, versatile, and energy-efficient strategies for tackling increasingly complex water challenges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

Comprehensive Understanding for Vegetated Scene Radiance Relationships

Directional reflectance distributions spanning the entire existent hemisphere were measured in two field studies; one using a Mark III 3-band radiometer and one using the rapid scanning bidirectional field instrument called PARABOLA. Surfaces measured included corn, soybeans, bare soils, grass lawn, orchard grass, alfalfa, cotton row crops, plowed field, annual grassland, stipa grass, hard wheat, salt plain shrubland, and irrigated wheat. Analysis of field data showed unique reflectance distributions ranging from bare soil to complete vegetation canopies. Physical mechanisms causing these trends were proposed. A 3-D model was developed and is unique in that it predicts: (1) the directional spectral reflectance factors as a function of the sensor's azimuth and zenith angles and the sensor's position above the canopy; (2) the spectral absorption as a function of location within the scene; and (3) the directional spectral radiance as a function of the sensor's location within the scene. Initial verification of the model as applied to a soybean row crop showed that the simulated directional data corresponded relatively well in gross trends to the measured data. The model was expanded to include the anisotropic scattering properties of leaves as a function of the leaf orientation distribution in both the zenith and azimuth angle modes.

Kimes, D. S.↗

DOE OSTI2025

Raman Digital Twin of Monolayer Janus Transition Metal Dichalcogenides

Monolayer transition metal dichalcogenides (TMDs) are a key class of two-dimensional (2D) materials with broad technological potential. Their Janus counterparts exhibit unique properties due to broken out-of-plane symmetry and further enrich the functionalities of TMDs. However, experimental synthesis and identification of Janus TMDs remain challenging. It is thus highly desirable to have a rapid, simple, and in situ characterization technique to monitor, in real time, the conversion process from the parent to Janus structure. Raman spectroscopy stands out for such a task as it is a powerful, nondestructive, and very commonly used tool to characterize 2D materials both in situ and ex situ. To realize the full potential of Raman spectroscopy on rapid characterization of Janus TMDs, we present a computational “Raman digital twin” library for various monolayer Janus TMDs in both 2H and Td phases. We focus on group-6 TMDs: MoS 2 , WS 2 , MoSe 2 , WSe 2 , MoTe 2 , WTe 2 and their Janus variants: MoSSe, MoSTe, MoSeTe, WSSe, WSTe, and WSeTe. Using first-principles density functional theory (DFT), we calculate their vibrational properties and predict distinct Raman fingerprints. These phonon and Raman signatures reflect each material’s structural symmetry and atomic composition, enabling clear identification via Raman spectroscopy. Our theoretical work supports experimental efforts by providing benchmarks for material identification, structural analysis, and quality control. In conclusion, the computational library expedites the discovery and development of Janus 2D materials, facilitating tighter integration between theoretical predictions and experimental validation.

Chalcogenides↗

NASA NTRS2002

Microstructural Studies of Space Weathering Effects in Lunar Materials

Space weathering is a term used to include all of the processes which act on material exposed at the surface of a planetary or small body. In the case of the moon, it includes a variety of processes which have formed the lunar regolith, caused the maturation of lunar soils, and formed patina on rock surfaces. The processes include micrometeorite impact and reworking, implantation of solar wind and flare particles, radiation damage and chemical effects from solar particles and cosmic rays, interactions with the lunar atmosphere, and sputtering erosion and deposition. Space weathering effects collectively result in a reddened continuum slope, lowered albedo, and attenuated absorption features in reflectance spectra of lunar soils as compared to finely comminuted rocks from the same Apollo sites. However, the regolith processes that cause these effects are not well known, nor is the petrographic setting of the products of these processes fully understood. An interesting confluence of events occurred in the early 1990s. First, came the discovery of vapor deposited coatings on lunar regolith grains by Keller and McKay, who showed that amorphous coatings from 50-100 nm thick containing fine-grained Fe metal (1-10 nm in diameter) were common in the fine size fraction of several mature lunar soils. The other discovery was the recognition that the optical properties of lunar soils were dominated by fine grain sized material (less than 45 micrometer fraction) by Pieters and coworkers. These discoveries led to coordinated studies that looked at the mineralogy, chemistry, and optical properties of lunar soils as function of composition, maturity, and grain size fraction. One of the major revelations from these studies was the recognition that much of the nanophase Fe metal is surface-correlated especially in the finest size fractions, and that it was this nanophase Fe that dominated the optical properties of the soil.

Keller, L. P.↗

NASA NTRS1986

Quasar evolution and luminosity function - An X-ray perspective

X-ray properties of optically selected QSOs are reviewed, and their implications for the QSO evolution and luminosity function are summarized. Analyses of the explicit dependence of the X-ray to optical luminosity ratio parameter alpha (a,x) on redshift z and optical luminosity Lo are described, and results from a recent analysis of complete, magnitude-limited samples of optically selected QSOs are presented. It is shown that probably all optically-selected QSOs are X-ray loud and that comparisons of the optical evolution and luminosity function, combined with the alpha(o,x)(z,Lo) dependence, with X-ray-selected samples are numerically sensitive to the details of the input.

Avni, Y.↗

DOE OSTI2023

A unified and constructive framework for the universality of neural networks

Abstract One of the reasons why many neural networks are capable of replicating complicated tasks or functions is their universal approximation property. Though the past few decades have seen tremendous advances in theories of neural networks, a single constructive and elementary framework for neural network universality remains unavailable. This paper is an effort to provide a unified and constructive framework for the universality of a large class of activation functions including most of the existing ones. At the heart of the framework is the concept of neural network approximate identity (nAI). The main result is as follows: any nAI activation function is universal in the space of continuous functions on compacta. It turns out that most of the existing activation functions are nAI, and thus universal. The framework induces several advantages over the contemporary counterparts. First, it is constructive with elementary means from functional analysis, probability theory, and numerical analysis. Second, it is one of the first unified and constructive attempts that is valid for most of the existing activation functions. Third, it provides new proofs for most activation functions. Fourth, for a given activation and error tolerance, the framework provides precisely the architecture of the corresponding one-hidden neural network with a predetermined number of neurons and the values of weights/biases. Fifth, the framework allows us to abstractly present the first universal approximation with a favorable non-asymptotic rate. Sixth, our framework also provides insights into the developments, and hence providing constructive derivations, of some of the existing approaches.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Electronic density response of warm dense matter

Matter at extreme temperatures and pressures—commonly known as warm dense matter (WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as giant planet interiors and brown dwarfs. Moreover, WDM is very important for technological applications such as inertial confinement fusion and is realized in the laboratory using different techniques. A particularly important property for the understanding of WDM is given by its electronic density response to an external perturbation. Such response properties are probed in x-ray Thomson scattering (XRTS) experiments and are central for the theoretical description of WDM. In this work, we give an overview of a number of recent developments in this field. To this end, we summarize the relevant theoretical background, covering the regime of linear response theory and nonlinear effects, the fully dynamic response and its static, time-independent limit, and the connection between density response properties and imaginary-time correlation functions (ITCF). In addition, we introduce the most important numerical simulation techniques, including path-integral Monte Carlo simulations and different thermal density functional theory (DFT) approaches. From a practical perspective, we present a variety of simulation results for different density response properties, covering the archetypal model of the uniform electron gas and realistic WDM systems such as hydrogen. Moreover, we show how the concept of ITCFs can be used to infer the temperature from XRTS measurements of arbitrary complex systems without the need for any models or approximations. Finally, we outline a strategy for future developments based on the close interplay between simulations and experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1994

An Exact Separation of the Spin-Free and Spin-Dependent Terms of the Dirac-Coulomb-Breit Hamiltonian

The Dirac Hamiltonian is transformed by extracting the operator (sigma x p)/2mc from the small component of the wave function and applying it to the operators of the original Hamiltonian. The resultant operators contain products of Paull matrices that can be rearranged to give spin-free and spin-dependent operators. These operators are the ones encountered in the Breit-Pauli Hamiltonian, as well as some of higher order in alpha(sup 2). However, since the transformation of the original Dirac Hamiltonian is exact, the new Hamiltonian can be used in variational calculations, with or without the spin-dependent terms. The new small component functions have the same symmetry properties as the large component. Use of only the spin-free terms of the new Hamiltonian permits the same factorization over spin variables as in nonrelativistic theory, and therefore all the post-Self-Consistent Field (SCF) machinery of nonrelativistic calculations can be applied. However, the single-particle functions are two-component orbitals having a large and small component, and the SCF methods must be modified accordingly. Numerical examples are presented, and comparisons are made with the spin-free second-order Douglas-Kroll transformed Hamiltonian of Hess.

Dyall, Kenneth G.↗

DOE OSTI2024

Dynamic Shaping of Grid Response of Multi-Machine Multi-Inverter Systems Through Grid-Forming IBRs

We consider the problem of controlling the frequency response of weakly-coupled multi-machine multi-inverter low-inertia power systems via grid-forming inverter-based resources (IBRs). In contrast to existing methods, our approach relies on dividing the larger system into multiple strongly-coupled subsystems, without ignoring either the underlying network or approximating the subsystem response as an aggregate harmonic mean model. Rather, through a structured clustering and recursive dynamic shaping approach, the frequency response of the overall system to load perturbations is shaped appropriately. We demonstrate the proposed approach for a three-node triangular configuration and a small-scale radial network. Furthermore, previous synchronization analysis for heterogeneous systems requires the machines to satisfy certain proportionality property. In our approach, the effective transfer functions for each cluster can be tuned by the IBRs to satisfy such property, enabling us to apply the shaping control to systems with a wider range of heterogeneous machines.

frequency-shaping control↗

DOE OSTI2024

Effects of fire and fire-induced changes in soil properties on post-burn soil respiration

Boreal forests cover vast areas of land in the northern hemisphere and store large amounts of carbon (C) both aboveground and belowground. Wildfires, which are a primary ecosystem disturbance of boreal forests, affect soil C via combustion and transformation of organic matter during the fire itself and via changes in plant growth and microbial activity post-fire. Wildfire regimes in many areas of the boreal forests of North America are shifting towards more frequent and severe fires driven by changing climate. As wildfire regimes shift and the effects of fire on belowground microbial community composition are becoming clearer, there is a need to link fire-induced changes in soil properties to changes in microbial functions, such as respiration, in order to better predict the impact of future fires on C cycling. We used laboratory burns to simulate boreal crown fires on both organic-rich and sandy soil cores collected from Wood Buffalo National Park, Alberta, Canada, to measure the effects of burning on soil properties including pH, total C, and total nitrogen (N). We used 70-day soil incubations and two-pool exponential decay models to characterize the impacts of burning and its resulting changes in soil properties on soil respiration. Laboratory burns successfully captured a range of soil temperatures that were realistic for natural wildfire events. We found that burning increased pH and caused small decreases in C:N in organic soil. Overall, respiration per gram total (post-burn) C in burned soil cores was 16% lower than in corresponding unburned control cores, indicating that soil C lost during a burn may be partially offset by burn-induced decreases in respiration rates. Simultaneously, burning altered how remaining C cycled, causing an increase in the proportion of C represented in the modeled slow-cycling vs. fast-cycling C pool as well as an increase in fast-cycling C decomposition rates. Together, our findings imply that C storage in boreal forests following wildfires will be driven by the combination of C losses during the fire itself as well as fire-induced changes to the soil C pool that modulate post-fire respiration rates. Moving forward, we will pair these results with soil microbial community data to understand how fire-induced changes in microbial community composition may influence respiration.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Elucidation of Structure and Physical Properties of Pyrolytic Sugar Oligomers Derived from Cellulose Depolymerization/Dehydration Reactions: A Density Functional Theory Study

Fast pyrolysis of lignocellulosic materials is a promising research area to produce renewable fuels and chemicals. Dehydration is known to be among the most important reaction families during cellulose pyrolysis; water is the most important product. Together with water, dehydration reactions also form a range of poorly known oligomer species of varying molecular sizes, often collected as part of bio-oil water-soluble (WS) fraction. In this work, we used electronic structure calculations to evaluate the relative thermodynamic stabilities of several oligomer species resulting from up to three consecutive dehydration events from cellulose depolymerization intermediates. A library of the thermodynamically favored candidate molecular structures was compiled. Results revealed that most of the water molecules are eliminated from the non-reducing end, forming thermodynamically more stable conjugated compounds. This is consistent with results reported by other researchers in literature where dehydration reactions occur preferably at the non-reducing ends of oligomers. The physical-chemical properties of the proposed structures were estimated using quantitative structure-property relationships (QSPRs) and quantitative property-property relationships (QPPRs). The anhydro-sugars derived from cellulose are often blamed for coke formation during bio-oil hydrotreatment. Understanding their chemical structure could help to develop rational strategies to mitigate coke formation. Furthermore, the thermo-physical properties reported (boiling point, melting point, Gibb’s free energy of formation, enthalpy of formation, and solubility parameters among others) are also fundamental to conducting first principle engineering calculations to design and analyze new pyrolysis reactors and bio-oil up-grading units.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Significance and complications of drilling fluid rheology in geothermal drilling: A review

The harsh downhole conditions of high pressure and high temperature (HPHT) encountered in geothermal wells make the drilling operation challenging. Drilling in such environments requires a special drilling mud formulation with high thermal stability and good rheological properties to fulfill the drilling fluid functions. Therefore, great efforts should be put into selecting the suitable drilling fluid, optimize and monitor the drilling fluid properties throughout drilling operations, and predicting its performance under downhole conditions. Rheological properties significantly impact many drilling parameters such as hole cleaning, fluid and wellbore stability, wellbore hydraulics, torque and drag, and other drilling issues. This paper discusses water-based drilling fluids' flow behavior under HPHT conditions and highlights the significance of fluid rheology in geothermal drilling. The common challenges and complications related to fluid rheology encountered in geothermal drilling are addressed in this paper, such as hole cleaning, wellbore hydraulics, and drilling fluid stability. This article also reviews the recent advances in drilling mud systems, rheology enhancement, and rheological properties measurements at surface and subsurface conditions. Furthermore, the rheology models of drilling fluid at elevated temperatures are reviewed to fully understand their flow behavior and establish a method for drilling engineers to optimize fluid formulations for geothermal drilling.

58 GEOSCIENCES↗

NASA NTRS1961

Trajectory Control in Rendezvous Problems Using Proportional Navigation

The rendezvous problem is defined by the end conditions that the position and velocity of a vehicle and its target are to be matched. In its present form proportional navigation theory allows the interception of a target by the vehicle, that is , the matching of positions. This report extends the theory to include the full rendezvous end conditions. Trajectory constraint equations are derived and the method of computing the required thrust program in idealized problems is outlined. The thrust program obtained results entirely from the trajectory and does not consider the dynamics of the vehicles or errors inherent in a real system. The properties of the thrust program, such as its variation both in magnitude and direction, are examined. An acceleration forcing function is also derived and its properties examined. The theory is applied to the satellite rendezvous problem as an example and some computations are presented.

Cicolani, Luigi S.↗

DOE OSTI2025

Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy

Here, the design and synthesis of functional polymers, aimed at targeted properties through specific structures, have long been challenged by their complex and often nonlinear structure–property relationships. Key processes, including knowledge accumulation for predictive design and experimental refinement and validation, are traditionally labor-insensitive and time-consuming, making it difficult to balance accuracy and efficiency. Here, we introduce an accelerated, autonomous system for the on-demand synthesis of electronic polymers that achieves the desired electrochromic functionality with high accuracy and efficiency. Our approach leverages large language model-assisted data mining, a physics-informed copolymer machine learning model, and an AI-driven autonomous robotic workflow in the Polybot lab. Within 72 h, Polybot autonomously synthesized electrochromic polymers (ECPs) with targeted, previously-unreported color values, including green polymers with specific absorption profiles, precisely fine-tuning copolymer structures with a 5% step size in comonomer composition within a three-monomer system. A publicly accessible ECP informatics database has also been created to foster knowledge exchange.

AI-driven Robotic Lab↗

NASA NTRS2006

Mechanical Properties of T650-35/AFR-PE-4 at Elevated Temperatures for Lightweight Aeroshell Designs

Considerable efforts have been underway to develop multidisciplinary technologies for aeroshell structures that will significantly increase the allowable working temperature for the aeroshell components, and enable the system to operate at higher temperatures while sustaining performance and durability. As part of these efforts, high temperature polymer matrix composites and fabrication technologies are being developed for the primary load bearing structure (heat shield) of the spacecraft. New high-temperature resins and composite material manufacturing techniques are available that have the potential to significantly improve current aeroshell design. In order to qualify a polymer matrix composite (PMC) material as a candidate aeroshell structural material, its performance must be evaluated under realistic environments. Thus, verification testing of lightweight PMC's at aeroshell entry temperatures is needed to ensure that they will perform successfully in high-temperature environments. Towards this end, a test program was developed to characterize the mechanical properties of two candidate material systems, T650-35/AFR-PE-4 and T650-35/RP46. The two candidate high-temperature polyimide resins, AFR-PE-4 and RP46, were developed at the Air Force Research Laboratory and NASA Langley Research Center, respectively. This paper presents experimental methods, strength, and stiffness data of the T650-35/AFR-PE-4 material as a function of elevated temperatures. The properties determined during the research test program herein, included tensile strength, tensile stiffness, Poisson s ratio, compressive strength, compressive stiffness, shear modulus, and shear strength. Unidirectional laminates, a cross-ply laminate and two eight-harness satin (8HS)-weave laminates (4-ply and 10-ply) were tested according to ASTM standard methods at room and elevated temperatures (23, 316, and 343 C). All of the relevant test methods and data reduction schemes are outlined along with mechanical data. These data contribute to a database of material properties for high-temperature polyimide composites that will be used to identify the material characteristics of potential candidate materials for aeroshell structure applications.

Whitley, Karen S.↗