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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 181 records · Page 10

A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons

We introduce a multireference selected quantum Krylov (MRSQK) algorithm suitable for quantum simulation of many-body problems. MRSQK is a low-cost alternative to the quantum phase estimation algorithm that generates a target state as a linear combination of non-orthogonal Krylov basis states. This basis is constructed from a set of reference states via real-time evolution; thus, avoiding the numerical optimization of parameters. An efficient algorithm for the evaluation of the off-diagonal matrix elements of the overlap and Hamiltonian matrices is discussed and a selection procedure is introduced to identify a basis of orthogonal references that ameliorates the linear dependency problem. Preliminary benchmarks on linear H 6 , H 8 , and BeH 2 indicate that MRSQK can predict the energy of these systems accurately using very compact Krylov bases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tough and circular glass fiber composites via a tailored dynamic boronic ester interface

Glass fiber reinforced polymer (GFRP) composites are valued for their strength and cost-effectiveness. However, traditional GFRPs often face challenges for end-of-life recycling due to their non-depolymerizable thermoset matrices, and long-term performance due to inadequate interfacial adhesion, which can lead to fiber–matrix delamination. Here, in this work, we have designed dynamic fiber–matrix interfaces to allow tough and closed-loop recyclable GFRPs by utilizing a vitrimer, derived from upcycled polystyrene-b-poly(ethylene-co-butylene)-b-polystyrene (SEBS) with boronic ester (S-Bpin) and amine-based diol crosslinker. The boronic ester groups in S-Bpin form dynamic covalent bonds with the naturally present hydroxyl groups on the unsized GF surface, which eliminates the need for fiber sizing and enables facile closed-loop recyclability of both the fibers and the vitrimer matrix. The resulting strong fiber–matrix interface, depicted by the Raman mapping, leads to a 552% increase in-plane shear toughness (6.2 ± 0.3 MJ m -3 ) and 27% ultimate tensile strength (361 ± 89.2 MPa) compared to those of the conventional epoxy-based matrix (0.95 ± 0.05 MJ m -3 and 264 ± 59.7 MPa, respectively). The network rearrangement through dynamic boronic ester exchange enables fast thermoformability and repairability of micro-cracks at elevated temperatures. Additionally, both the matrix and composite demonstrate strong adhesion to various surfaces including steel and glasses exhibiting ≥6 MPa lap shear strength, which expands their suitability for diverse industrial applications. The readily created dynamic interface between boronic ester functionalized vitrimer and neat GFs presents a promising strategy for developing closed-loop recyclable, multifunctional structural materials, offering a sustainable alternative to non-recyclable thermoset GFRPs and contributes to a circular economy in composite materials.

36 MATERIALS SCIENCE↗

Hemp fiber reinforced dual dynamic network vitrimer biocomposites with direct incorporation of amino silane

Natural fiber composites are inexpensive and renewable alternatives to traditional fiber reinforced polymers (FRPs). However, existing natural fiber composites primarily rely on petrochemical based thermosetting matrices, which are difficult to recycle due to their stable crosslinked network structures. To address this challenge, it is desirable to develop natural fiber composites with inherently recyclable biobased matrices. In this study, we developed a dual dynamic network vitrimer matrix from hempseed oil and limonene derivatives and demonstrated its application in hemp fiber reinforced composites. To improve the weak interface between hemp fiber and the polymer matrix, a common challenge in the realm of natural fiber composites, we directly incorporated amino silane into the vitrimer matrix. The amino silane participated in the polymer network, increasing the crosslink density and toughening the matrix, as evidenced by a significantly improved impact strength from 3.5 kJ/m 2 to 10.3 kJ/m 2 . Moreover, the incorporation of amino silane resulted in a lower water absorption by 11% in 7-day soaking for the composites, demonstrating improved fiber/matrix interfacial interaction. Furthermore, our biobased vitrimer matrix exhibits both imine and hydroxy-ester dynamic bonds, which enable the recycling of the biocomposite through a mild and cost-effective aminolysis process (100°C, 3h, ambient pressure). The decomposed polymer matrix was successfully reused as a polyol for polyurethane adhesives, and the surface morphology of recovered hemp fibers was analyzed and compared with that of the original fibers. Furthermore, these findings will help broaden the use of vitrimers for practical natural fiber composite applications, raise awareness of the problem of recycling natural fiber composite waste, and shed light on the interfacial challenge of natural fiber reinforced vitrimer composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Recycled Cardboard Containers as a Low Energy Source for Cellulose Nanofibrils and Their Use in Poly(l-lactide) Nanocomposites

Cellulose nanomaterials have attracted a great deal of interest as sustainable alternatives to nonrenewable or fossil fuel-derived materials, particularly in composite applications. Cellulose nanofibrils (CNF) are most often derived from wood sources through energy-intensive and costly mechanical fibrillation processes. Here, recycled cardboard, referred to as old corrugated cardboard (OCC), was investigated as an alternate CNF source. OCC is a recycled material that can be obtained at one-tenth the cost of the commonly used bleached softwood Kraft pulp and can be refined to similar levels with nearly one-half of the energy consumption. Additionally, the distinct composition and morphology of OCC-derived CNF provides a more favorable fiber–matrix interface and better reinforcement capabilities of the cellulose nanofibrils in polymer matrices, displaying an over 70% increase in tensile modulus at a loading of 40 wt % with no decrease in tensile strength. When paired with biobased poly(l-lactide) (PLLA), OCC-derived CNF is proven to be an attractive low-cost and low-energy reinforcing agent for sustainable, high performance nanocomposites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mathematical Reconstruction of Land Carbon Models From Their Numerical Output: Computing Soil Radiocarbon From C Dynamics

Radiocarbon ( 14 C) is a powerful tracer of the global carbon cycle that is commonly used to assess carbon cycling rates in various Earth system reservoirs and as a benchmark to assess model performance. Therefore, it has been recommended that Earth System Models (ESMs) participating in the Coupled Model Intercomparison Project Phase 6 report predicted radiocarbon values for relevant carbon pools. However, a detailed representation of radiocarbon dynamics may be an impractical burden on model developers. Here, we present an alternative approach to compute radiocarbon values from the numerical output of an ESM that does not explicitly represent these dynamics. The approach requires computed 12 C stocks and fluxes among all carbon pools for a particular simulation of the model. From this output, a time-dependent linear compartmental system is computed with its respective state-transition matrix. Using transient atmospheric 14 C values as inputs, the state-transition matrix is then applied to compute radiocarbon values for each pool, the average value for the entire system, and component fluxes. We demonstrate the approach with ELMv1-ECA, the land component of an ESM model that explicitly represents 12 C, and 14 C in 7 soil pools and 10 vertical layers. Results from our proposed method are highly accurate (relative error <0.01%) compared with the ELMv1-ECA 12 C and 14 C predictions, demonstrating the potential to use this approach in CMIP6 and other model simulations that do not explicitly represent 14 C.

54 ENVIRONMENTAL SCIENCES↗

Compact spectroscopy of keV to MeV X-rays from a laser wakefield accelerator

We reconstruct spectra of secondary X-rays from a tunable 250–350 MeV laser wakefield electron accelerator from single-shot X-ray depth-energy measurements in a compact (7.5 × 7.5 × 15 cm), modular X-ray calorimeter made of alternating layers of absorbing materials and imaging plates. X-rays range from few-keV betatron to few-MeV inverse Compton to > 100 MeV bremsstrahlung emission, and are characterized both individually and in mixtures. Geant4 simulations of energy deposition of single-energy X-rays in the stack generate an energy-vs-depth response matrix for a given stack configuration. An iterative reconstruction algorithm based on analytic models of betatron, inverse Compton and bremsstrahlung photon energy distributions then unfolds X-ray spectra, typically within a minute. We discuss uncertainties, limitations and extensions of both measurement and reconstruction methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Assessing sensitivities of climate model weighting to multiple methods, variables, and domains in the south-central United States

Given the increasing use of climate projections and multi-model ensemble weighting for a diverse array of applications, this project assesses the sensitivities of climate model weighting strategies and their resulting ensemble means to multiple components, such as the weighting schemes, climate variables, or spatial domains of interest. The purpose of this study is to assess the sensitivities associated with multi-model weighting strategies. The analysis makes use of global climate models from the Coupled Model Intercomparison Project Phase 5 (CMIP5) and their statistically downscaled counterparts created with the localized constructed analogs (LOCA) method. This work focuses on historical and projected future mean precipitation and daily high temperatures of the south-central United States. Results suggest that the model weights and the corresponding weighted model means can be sensitive to the weighting strategy that is applied. For instance, when estimating model weights based on Louisiana precipitation, the weighted projections show a wetter and cooler south-central domain in the future compared to other weighting strategies. Alternatively, for example, when estimating model weights based on New Mexico temperature, the weighted projections show a drier and warmer south-central domain in the future. However, when considering the entire south-central domain in estimating the model weights, the weighted future projections show a compromise in the precipitation and temperature estimates. As for uncertainty, our matrix of results provided a more certain picture of future climate compared to the spread in the original model ensemble. If future impact assessments utilize weighting strategies, then our findings suggest that how the specific weighting strategy is used with climate projections may depend on the needs of an impact assessment or adaptation plan.

54 ENVIRONMENTAL SCIENCES↗

A Dendrite-Resistant Sodium/Porous-Carbon Anode for Solid-State Batteries – Strategies and Challenges for Low-Pressure Operation

Sodium solid-state batteries (Na-SSB) have gained interest recently due to the abundance of Na over Li, but they still tend to fail due to dendrites under practical current densities and cycling capacities. To overcome this, Na-SSBs are frequently tested with impractically high applied pressure. In this work, a porous carbon interfacial layer is utilized in conjunction with Na-ß”-Al2O3 solid electrolytes to enable Na-cycling at milder cell pressures. This sodium/porous carbon layer enables improved solid-state Na cycling in symmetric cells, up to a current density of 10 mA cm-2 at 25 °C. Cycling up to 1 mAh cm-2 is challenging with low pressure, but 1 mAh cm-2 capacity can be reliably cycled at 1 mA cm-2 at an elevated temperature of 60 °C in symmetric cells. Finally, the evolution of the interface and sodium/carbon anode is evaluated with cryogenic ion-milling and cross-sectional imaging revealing that, depending on testing temperature, pressure, current density, and capacity, void formation, Na-extraction from porous carbon, delamination of the porous carbon matrix, or a combination of these occurs at the interface between Na-metal and BASE. Despite this, excellent dendrite resistance is achieved, and a full-cell design utilizing a Na-transition metal oxide cathode is still able to achieve an areal capacity of ~ 2.7 mAh cm-2 at 0.125 mA cm-2. This work demonstrates an alternative pathway toward a Na-metal anode for Na-SSBs without the requirement of excessive stack pressure.

low-cost↗

Theoretical Treatment of the Coriolis Effect Using Hyperspherical Coordinates, with Application to the Ro-Vibrational Spectrum of Ozone

Here, several alternative methods for the description of the interaction between rotation and vibration are compared and contrasted using hyperspherical coordinates for a triatomic molecule. These methods differ by the choice of the z -axis and by the assumption of a prolate or oblate rotor shape of the molecule. For each case, a block-structure of the rotational–vibrational Hamiltonian matrix is derived and analyzed, and the advantages and disadvantages of each method are made explicit. This theory is then employed to compute ro-vibrational spectra of singly substituted ozone; roughly, 600 vibrational states of 16 O 18 O 16 O and 16 O 16 O 18 O isomers combined, with rotational excitations up to J = 5 and both inversion parities (21600 coupled ro-vibrational states in total). Splittings between the states of different parities, so-called K -doublings, are calculated and analyzed. The roles of the asymmetric-top rotor term and the Coriolis coupling term are determined individually, and it is found that they both affect these splittings, but in the opposite directions. Thus, the two effects partially cancel out, and the residual splittings are relatively small. Energies of the ro-vibrational states reported in this work for 16 O 18 O 16 O and 16 O 16 O 18 O are in excellent agreement with literature (available for low-vibrational excitation). New data obtained here for the highly excited vibrational states enable the first systematic study of the Coriolis effect in symmetric and asymmetric isotopomers of ozone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of a refractory metal protective barrier on uranium carbonitride ceramic–metallic composites exposed to a high temperature hydrogen environment

Uranium nitride has been under consideration at NASA and the Department of Energy for nuclear thermal propulsion applications intended for deep space exploration vehicles. It is critical to the success of the technology development that the behavior of the fuel system is properly characterized in operational environments. This body of work fabricated ceramic metal composites consisting of uranium ceramic fuel in a molybdenum and molybdenum–tungsten metal matrix, both with and without an exterior molybdenum barrier. Specimens were introduced to a high temperature hydrogen environment and characterized through x-ray diffraction, scanning electron microscopy, and energy dispersive spectroscopy to identify characteristic changes. A portion of the specimens was fabricated with a 1.27 mm thick molybdenum barrier in order to isolate the material from the hydrogen environment. Instability of the uranium nitride occurred as low as 2073 K, leading to aggressive instability approaching 2658 K. Carbon reactions with the metal matrix were observed as well as alloying between the uranium and metal matrix constituents. The liquid uranium resulting from the instability of the uranium nitride was observed to attack the grain boundaries of the refractory metal, resulting in the formation of a liquid uranium molybdenum eutectic melt. Specimens encased in a barrier experienced similar results. The authors conclude this is a significant challenge to applications of this cermet at these temperatures. Alternate configurations with resilient hermetic seals or lower temperature applications such as power reactors may have more success.

36 MATERIALS SCIENCE↗

Internal Reaction Mass Taxonomy and Narrow-Down Study

Internal reaction mass (IRM) wave energy converters (WEC) capture wave energy by reacting against a moving mass that is suspended within their hulls. Due to their hermetically sealed Power Take Off (PTO), compact form factor and relatively simple mooring requirements, the National Renewable Energy Laboratory has identified IRM WECs are good candidates for applications such as ocean observation. A literature review of existing IRM mechanisms lead to the classification of IRM WECs based on their principal method of energy capture and principal axes of operation. The IRM categories include sliding mass, pendular and gyroscopic devices. A narrow down study was conducted to ascertain the most promising mechanisms for further investigation; devices were evaluated based on a decision matrix of weighted criteria that included device power output, prototypability and power to mass ratio. The narrow down study identified the issue of achieving resonance with pendulum-based designs, as well as the poor response produced by reaction to long period waves. Chaotic pendula and methods to multiply agitation were identified as a means to increase power output. Alternative methods of power generation, such as triboelectric nanogenerators, were also identified as a technology that would benefit from multiplied agitation and chaotic motion. This work was funded under the U.S. Department of Energy's Water Power Technologies Office's Powering the Blue Economy portfolio.

ENGINEERING,TIDAL AND WAVE POWER↗

Convergence Analysis of the Alternating Anderson–Picard Method for Nonlinear Fixed-Point Problems

Anderson acceleration (AA) has been widely used to solve nonlinear fixed-point problems due to its rapid convergence. This work focuses on a variant of AA in which multiple Picard iterations are performed between each AA step, referred to as the Alternating Anderson–Picard (AAP) method. Furthermore, despite introducing more “slow” Picard iterations, this method has been shown to be efficient and even more robust in both linear and nonlinear cases. However, there is a lack of theoretical analysis for AAP in the nonlinear case. In this paper, we address this gap by establishing the equivalence between AAP and a multisecant-GMRES method that uses GMRES to solve a multisecant linear system at each iteration. From this perspective, we show that AAP “converges” to the Newton-GMRES method. Specifically, as the residual approaches zero, the multisecant matrix, the approximate Jacobian inverse, the search direction, and the optimization gain of AAP converge to their counterparts in the Newton-GMRES method. These connections provide insights for analyzing the asymptotic convergence properties of AAP. Consequently, we show that AAP is locally 𝑞-linear convergent and provide an upper bound for the convergence factor of AAP. To validate the theoretical results, numerical examples are provided.

Anderson acceleration↗

Rapid RASER MRI

Conventional Magnetic Resonance Imaging (MRI) relies on high-power Radio-Frequency (RF) pulses to excite nuclear spins and in turn generate NMR signals. These pulses require large high-power RF-amplifiers and cause heat deposition in the tissue, which must be minimized for safety, presenting a growing problem when moving toward ever-higher field MRI. An alternative to RF-pulse excitation is self-excitation of nuclear spins using Radiofrequency Amplification by Stimulated Emission of Radiation (RASER), where the nuclear spins undergo spontaneous transition, without RF excitation, from an over-populated state to a ground state. Here, the feasibility of recording rapid proton RASER MRI images of pyrazine at low concentration (120 mM) with large matrix (128x128 pixels) in as little as 78 ms is demonstrated at 500 MHz (11.7 T). We also recorded a time-series of images using a single bolus hyperpolarized pyrazine highlighting the feasibility of dynamic tracking. Here, the demonstrated approach allows recording MRI scans without transmit-receive electronics of the MRI scanner, which is highly desirable for portable MRI as well as the emerging field of hyperpolarized MRI using, e.g., HP protons, 129 Xe gas or HP 13 C labeled biomolecules as molecular tracers and imaging agents.

MRI↗

Sizing of discontinuous natural fibers: Effect of sizing approach and sizing concentration on composite properties

Natural fiber reinforced composites (NFRCs) are gaining attention in automotive applications as an alternative to glass fiber composites due to their lightweight and renewable sourcing. However, the inherent hydrophilicity of natural fibers leads to poor compatibility with hydrophobic polymers which adversely affects the mechanical properties of the composites and can limit their application to non-structural parts. Sizing is a common approach used for synthetic fibers to improve the interface between fiber and matrix. However, there is limited study on the sizing of natural fibers, and hence the focus of this work. Here, in this study, two different approaches to sizing discontinuous coir fibers were investigated, namely; (1) ex-situ sizing and (2) in-situ sizing. A commercial polypropylene (PP) based sizing agent was used and the effects of varying sizing solution concentrations (1.5, 2.5, and 3.5 wt%) on the properties of the composites was studied. Results showed that composites prepared via the in-situ sizing process had better fiber–matrix adhesion and improved tensile properties compared to ex-situ sized composites. On studying the effect of different sizing concentrations on composite properties, we found that the tensile strength of the composites increased (by ∼ 42 %) up to 2.5 wt% sizing concentration (in solution) and then decreased. However, the impact strength decreased significantly on increasing the sizing content beyond 1.5 wt% (by ∼ 40 %). Additionally, the study was further extended to investigate the effect of sizing on different NFRCs (coir, banana, and cottonized hemp fiber) where effectiveness of sizing was found to be influenced by the fiber surface morphology.

36 MATERIALS SCIENCE↗

Chemo–mechanical properties of carbon fiber reinforced geopolymer interphase

Geopolymers, as a potentially environmentally friendly alternative to Portland cement, are increasingly attracting attention in the construction industry. Various methods have been applied for customizing the properties of geopolymers and improving their commercial viability. One of the promising methods for refining the properties of geopolymers such as their toughness is the use of short fibers. The effectiveness of a high-strength short fiber in the geopolymer matrix is largely dependent on the interfacial bonding between the fiber and its surrounding matrix. While the importance of this interfacial chemistry is highlighted in the literature, the characteristics of this bonding structure have not been fully understood. In this paper, we aim to investigate the bonding mechanism between the carbon fiber and metakaolin-based geopolymer matrix. For the first time, the existence and nature of the chemical bonding at the interfacial region (interphase) between carbon fiber and geopolymer matrix has been revealed. X-ray pair distribution function computed tomography (PDF-CT), field emission-scanning electron microscopy imaging, and nanoindentation techniques are employed to discern the chemo-mechanical properties of the interphase. PDF-CT results show the emergence of a new atom-atom correlation at the interfacial region (around 1.82 angstrom). This correlation is a characteristic of interfacial bonding between the fiber and its surrounding matrix, where the existence of chemical linkages (potentially Al-V-O-C) between fibers and the matrix contributes to the adhesion between the two constituents making up the composite. Due to such chemical bonding, the nanomechanical properties of the interfacial region fall between that of the carbon fiber and geopolymer. The combination of advanced techniques is proved useful for enhancing our understanding of the interfacial chemistry between fibers and the binding matrix. This level of knowledge facilitates the engineering of composite systems through the manipulation of their nanostructure.

36 MATERIALS SCIENCE↗

Pulsed Infrared Thermography Nondestructive Imaging of SiC-SiC f Composite Cladding Architectures; Understanding the Performance of SiC-SiC f Composite Cladding Architectures with Cr Coating in Normal Operating and Accident Conditions in LWRs and Advanced Reactors

SiC-SiC f composites, consisting of silicon carbide fibers embedded in a silicon carbide matrix, are advanced materials with high thermal conductivity, temperature stability, and resistance to radiation damage. Traditional methods for quality control of fabricated SiC-SiC f composites involve nondestructive evaluation (NDE) with X-ray computed tomography (XCT). However, XCT imaging of typical SiC-SiC f structures for cladding applications can involve several hours. In this project, we investigate an alternative approach to NDE of SiC-SiC f composites that involves rapid (on the order of seconds) imaging with Pulsed infrared thermography (PIT). PIT images of a planar SiC-SiC f specimen show the structure of the surface monolith layer and internal SiC f structures. The capability of PIT imaging in visualizing SiC f structures is qualitatively confirmed by observing similarity in the PIT and X-ray transmission images of the same specimen. Computer vision analysis of defects in the PIT image of the monolith was performed with thresholding followed by topological structural analysis that computed geometric descriptors, including major/minor axes of fitted ellipses, area, perimeter, Feret diameter, circularity, roundness, and solidity.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Interplay of surface energy and rheology in biopolymer soil enhancement

Biopolymers such as xanthan gum (XG) and locust bean gum (LBG) hold great potential as eco-friendly alternative soil binders. In this work, we investigated the impact of XG/LBG mixtures on the unconfined compressive strength (UCS) of sand. The high strength of dry biopolymer/sand arises from the cohesion between solid polymer films and sand particles which supported by work of adhesion calculation and soil mechanics measurement. LBG exhibits much lower sand reinforcement efficacy because polymers unevenly distributed within sand matrix. The formation of a core-shell structure in LBG/sand is an interplay of surface free energy and viscoelastic properties of polymer solutions. This structure is altered when LBG mixed with XG at varying ratios as those physical properties changed due to the complexity of polymer chains association. By probing these factors, we aim to elucidate the role of surface energies and polymer physics in governing the strength of the sand/polymer network, thereby contributing to a more comprehensive understanding polymer-sand interface. The low strength of gels (G’ ∼10Pa) cannot solely account for the increased UCS of wet sand over 10 kPa. Instead, the high strength of biopolymer/sand is more likely derived from the granular particles with biopolymers as solid glue.

36 MATERIALS SCIENCE↗

SB10 Frit Recommendation, and Evaluations of the Glass Variability Study and Cs-137 Concentrations in Strip Effluent Based on May 2021 Projections

The Defense Waste Processing Facility (DWPF) is currently preparing to initiate processing of Sludge Batch 10 (SB10), which is comprised of material from Tanks 11H, 13H, 15H, and 26F, Alternate Feed Stock-2 (AFS-2) and Sodium Reactor Experiment (SRE) material from H-Canyon. In support of SB10 qualification, frit development using 2020 Tank 40 blend projections and experimental work for the glass variability study were previously conducted. Frit 473 and Frit 209 were identified as candidate frits and both were included in the development of the variability study test matrix; however, a final frit recommendation was postponed until more information could be determined about the composition of SB10 after washing. In May 2021, Savannah River Remediation (SRR) reprojected SB10 based on the analytical results from the Tank 51 qualification sample that was washed in the Savannah River National Laboratory (SRNL) Shielded Cells Facility.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗