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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optimization of foreground moment deprojection for semi-blind CMB polarization reconstruction

Abstract Upcoming Cosmic Microwave Background (CMB) experiments, aimed at measuring primordial CMB polarization B-modes, require exquisite control of instrumental systematics and Galactic foreground contamination. Blind minimum-variance techniques, like the Needlet Internal Linear Combination (NILC), have proven effective in reconstructing the CMB polarization signal and mitigating foregrounds and systematics across diverse sky models without suffering from foreground mismodelling errors. Still, residual foreground contamination from NILC may bias the recovered CMB polarization at large angular scales when confronted with the most complex foreground scenarios.By adding constraints to NILC to deproject statistical moments of the Galactic emission, the Constrained Moment ILC (cMILC) method has been demonstrated to further enhance foreground subtraction, albeit with an associated increase in overall noise variance. Faced with this trade-off between foreground bias reduction and overall variance minimization, there is still no recipe on which moments to deproject and which are better suited for blind variance minimization. To address this, we introduce the optimized cMILC (ocMILC) pipeline, which performs full automated optimization of the required number and set of foreground moments to deproject, pivot parameter values, and deprojection coefficients across the sky and angular scales, depending on the actual sky complexity, available frequency coverage, and experiment sensitivity. The optimal number of moments for deprojection, before paying significant noise penalty, is determined through a data diagnosis inspired by the Generalized NILC (GNILC) method.Validated on B-mode simulations of thePICOspace mission concept with four challenging foreground models, ocMILC exhibits lower Galactic foreground contamination compared to NILC and cMILC at all angular scales, with limited noise penalty. This multi-layer optimization enables the ocMILC pipeline to achieve unbiased posteriors of the tensor-to-scalar ratio, regardless of foreground complexity.

Astronomy & Astrophysics↗
DOE OSTI2026

Empirical scaling of the L–H threshold power for metal wall tokamaks using a multi-device database

The empirical scaling for the H-mode power threshold in tokamaks has been revisited using a database with threshold data from machines with a metallic first wall as part of International Tokamak Physics Activity (ITPA) task TC-26. The database contains discharges from ASDEX Upgrade (AUG) (W), JET (Be/W) and Alcator C-Mod (Mo). This was motivated by reports that in like-for-like discharges the power threshold was reduced by approximately 30% after the change from carbon based to metallic first wall materials on AUG (Ryter et al 2013 Nucl. Fusion 53 113003) and JET (Maggi et al 2014 Nucl. Fusion 54 023007). The database contains L–H transition data for all hydrogen isotopes and mixtures, including T and DT from the recent JET campaigns. Compared to the ITPA 2008 scaling (Martin et al 2008 J. Phys.: Conf. Ser. 123 012033), the metal wall scaling has a smaller magnetic field exponent but a larger density exponent. We present an additional parameter to capture the strong dependence of the L–H power threshold (approx. factor 2) on the magnetic configuration in the divertor on JET. The scaling recovers the approximate inverse isotope mass scaling of the threshold power. Alternative scalings involving the plasma current and poloidal magnetic field are explored. Despite the reduction in threshold observed earlier, the scalings based on the metal wall database do not necessarily extrapolate to a lower threshold for ITER compared to the ITPA 2008 scaling, especially at high density. The divertor configuration effect induces the largest uncertainty in the extrapolation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

History Matching and Prediction of a Polymer Flood Pilot in Heavy Oil Reservoir on Alaska North Slope

The first-ever polymer flood pilot to enhance heavy oil recovery on Alaska North Slope is ongoing. After more than 3 years of polymer injection, significant benefit has been observed from the decrease in water cut from 65% to less than 15% in the project producers. The primary objective of this study is to develop a robust history-matched reservoir simulation model capable of predicting future polymer flood performance. In this work, the reservoir simulation model has been developed based on the geological model and available reservoir and fluid data. In particular, four high transmissibility strips were introduced to connect the injector-producer well pairs, simulating short-circuiting flow behavior that can be explained by viscous fingering and reproducing the water cut history. The strip transmissibilities were manually tuned to improve the history matching results during the waterflooding and polymer flooding periods, respectively. It has been found that higher strip transmissibilities match the sharp water cut increase very well in the waterflooding period. Then the strip transmissibilities need to be reduced with time to match the significant water cut reduction. The viscous fingering effect in the reservoir during waterflooding and the restoration of injection conformance during polymer flooding have been effectively represented. Based on the validated simulation model, numerical simulation tests have been conducted to investigate the oil recovery performance under different development strategies, with consideration for sensitivity to polymer parameter uncertainties. The oil recovery factor with polymer flooding can reach about 39% in 30 years, twice as much as forecasted with continued waterflooding. Besides, the updated reservoir model has been successfully employed to forecast polymer utilization, a valuable parameter to evaluate the pilot test’s economic efficiency. All the investigated development strategies indicate polymer utilization lower than 3.5 lbs/bbl in 30 years, which is less than that of the same polymer used in a polymer pilot in Argentina.

Wang, Xindan↗
DOE OSTI2023

Freeform thermoelectrics in single-step manufacturing: additive manufacturing of bismuth-telluride thermoelectrics

The project succeeded in producing crack-free Bismuth Telluride thermoelectric parts with density exceeding 98% through laser powder bed fusion (LPBF) additive manufacturing (AM). This greatly exceeded the highest previously reported density of 88% and is the highest among all semiconducting materials processed by LPBF. The additively manufactured material shows comparable Seebeck coefficient as conventional form and can be made into complex geometries with reduced material loss. On the other hand, measured properties are dramatically sensitive to the AM process parameters used, such that with identical composition, the Seebeck coefficient can be controllably tuned from +120 µV/K to -207 µV/K, which means the material switches between an n-type to a p-type semiconductor depending on processing. These changes are accompanied by significant differences in the as-processed microstructure due to rapid solidification. A machine learning protocol was developed and greatly reduced the experimental burden of the project, reducing the typical process optimization period of 2 years to 6 months. The project was fully successful in the objective of producing defect-free, complex geometry of bismuth-telluride parts through LPBF, but only partially successful in achieving performance goals. First, cost reduction of manufacturing, as measured by material waste, was successfully reduced by up to 70% compared to conventional manufacturing methods. This exceeded the proposed 30% reduction in materials waste needed to reach the 20% cost reduction goal of the project. On the other hand, the device performance, as measured by Seebeck coefficient, failed to reach the 40% improvement in efficiency. Rather, we observe comparable Seebeck coefficient between AM samples and conventionally processed counterparts. The device-level efficiency improvement does exceed 40% for complex geometry samples due to shape-induced increase in temperature gradients, but this was not the originally proposed metric. The machine learning approach developed in this project greatly accelerated the process optimization and can be adopted for fast development of AM processing parameters for other brittle and otherwise difficult-to-print materials. For the public, we deliver an efficient and widely adoptable process for incorporating waste-heat harvesting thermoelectric devices in both industrial and commercial heat exchangers. The geometric flexibility allows the capturing device to conform to the shape of the heat source to improve the system-level conversion efficiency. The technique can be deployed on any commercial LBPF systems with zero modifications, thus poses minimal adoption barrier for any manufacturer that already employed AM technology. Beyond bismuth-telluride, the machine-learning guided optimization protocol can be used in the future to reduce both the time and cost of process development for AM of other energy conversion and harvesting materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Non-intrusive data-driven model reduction for differential–algebraic equations derived from lifting transformations

In this paper we present a non-intrusive data-driven approach for model reduction of nonlinear systems. The approach considers the particular case of nonlinear partial differential equations (PDEs) that form systems of partial differential–algebraic equations (PDAEs) when lifted to polynomial form. Such systems arise, for example, when the governing equations include Arrhenius reaction terms (e.g., in reacting flow models) and thermodynamic terms (e.g., the Helmholtz free energy terms in a phase-field solidification model). Using the known structured form of the lifted algebraic equations, the approach computes the reduced operators for the algebraic equations explicitly, using straightforward linear algebra operations on the basis matrices. The reduced operators for the differential equations are inferred from lifted snapshot data using operator inference, which solves a linear least squares regression problem. The approach is illustrated for the nonlinear model of solidification of a pure material. The lifting transformations reformulate the solidification PDEs as a system of PDAEs that have cubic structure. The operators of the lifted system for this solidification example have affine dependence on key process parameters, permitting us to learn a parametric reduced model with operator inference. Numerical experiments show the effectiveness of the resulting reduced models in capturing key aspects of the solidification dynamics.

42 ENGINEERING↗
DOE OSTI2026

Tank 11H Low Temperature Aluminum Dissolution and Inhalation Dose Potential Analyses at Savannah River Site – 26018

Currently, there is approximately 34 million gallons of high-level radioactive tank waste in the Tank Farm at the Savannah River Site (SRS). The ultimate goal of operations at the Tank Farm is to remove the high level waste (HLW) from the tanks followed by stabilization of the waste through vitrification of the HLW into glass or grouting the decontaminated waste into saltstone. After bulk removal of the HLW consisting of sludge, saltcake, and supernatant, further efforts are made to reduce the residual waste present in the tank in order to declare preliminary cease waste removal (PCWR) signifying completion of HLW removal. These reduction efforts can include tank washing to remove soluble salts and radioisotopes and dissolution of solids including aluminum. Aluminum in the form of gibbsite and boehmite is relatively insoluble in water. Through addition of aqueous sodium hydroxide, the aluminum can be dissolved at mild temperatures. In order for the waste tank to meet closure mode requirements of the Concentration, Storage, and Transfer Facilities (CSTF), which includes the Tank Farm, Documented Safety Analysis (DSA), a component of the safety basis, the inhalation dose potential (IDP) and the radiolytic hydrogen generation rate of the stored waste must be demonstrated to be lower than their respective designated limits. These parameters are calculated from measured radiochemical analyses of isotopes that emit a high amount of radioactivity including Cs-137, Sr-90, Pu-238, Pu-239, Pu-240, Pu-241, Am-241, and Cm-244. Following the low temperature aluminum dissolution (LTAD) process, Tank 11H slurry samples were pulled from the tank and sent to Savannah River National Laboratory (SRNL) to measure the extent of aluminum dissolution, hydroxide concentration, densities of slurry and supernatant, weight percent solids analyses, and radionuclide activities. The analyses of the composite sample found that approximately 90% of the total aluminum in the slurry was dissolved, indicating successful reduction of the insoluble aluminum in the waste tank. Additionally, the weight percent insoluble solids (slurry basis) measurement of the composite sample was found to be approximately 1%, demonstrating that minimal solids still remain in the tank. Finally, the radiochemical analyses of the composite sample determined that the waste contents of the tank met the IDP and radiolytic hydrogen generation rate requirements of the CSTF DSA. These measurements have shown that the LTAD process in Tank 11H was successful in waste reduction efforts and a positive step towards declaring PCWR and tank closure at SRS.

Dekarske, John [Savannah River National Laboratory↗
DOE OSTI2020

Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron

Sulfidized nanoscale zerovalent iron (SNZVI) is a promising material for groundwater remediation. However, the relationships between sulfur content and speciation and the properties of SNZVI materials are unknown, preventing rational design. Here, the effects of sulfur on the crystalline structure, hydrophobicity, sulfur speciation, corrosion potential, and electron transfer resistance are determined. Sulfur incorporation extended the nano-Fe 0 BCC lattice parameter, reduced the Fe local vacancies, and lowered the resistance to electron transfer. Impacts of the main sulfur species (FeS and FeS 2 ) on hydrophobicity (water contact angles) are consistent with density functional theory calculations for these FeS x phases. These properties well explain the reactivity and selectivity of SNZVI during the reductive dechlorination of trichloroethylene (TCE), a hydrophobic groundwater contaminant. Controlling the amount and speciation of sulfur in the SNZVI made it highly reactive (up to 0.41 L m -2 d -1 ) and selective for TCE degradation over water (up to 240 moles TCE per mole H 2 O), with an electron efficiency of up to 70%, and these values are 54-fold, 98-fold, and 160-fold higher than for NZVI, respectively. These findings can guide the rational design of robust SNZVI with properties tailored for specific application scenarios.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multimode theory of electron hole transverse instability

We present Vlasov–Poisson three-dimensional linear stability analysis of an initially planar electron hole structure, solving for the distribution function by integration along unperturbed orbits. The non-sinusoidal potential perturbation shape (parallel to $B$ ) is expanded in eigenfunctions of the adiabatic Poisson operator, generalizing the prior assumption of a rigid shift of the equilibrium. We show that the shiftmode is then modified by a second discrete mode plus an integral over a continuum of wave-like modes. A rigorous treatment shows that the continuum can be approximated effectively by a single mode that satisfies the external wave dispersion relation, thus making the perturbation a weighted sum of three modes. We find numerically the solution for the complex instability frequency, and the corresponding three mode amplitudes determining the perturbation eigenmode. This multimode analysis refines the accuracy of the prior single-mode results, giving slightly higher growth rates at most parameters, as expected from the extra mode shape freedom. Oscillating modes near stability boundaries have larger mode distortions which help explain particle-in-cell simulations that observe instability up to ${\sim }20$ % beyond the prior shiftmode thresholds, and narrowing of the perturbation. At high magnetic field, the multimode analysis predicts a reduction of the already small growth rate.

Physics↗
DOE OSTI2025

Defect-Engineered High-Entropy Spinel Oxide@Onion-Like Carbon Catalysts for High-Areal-Energy Rechargeable Zinc–Air Batteries

Rechargeable zinc-air batteries (ReZAB) have emerged as the next-generation batteries with several advantages over the conventional lithium-ion battery. In this work, single nanocrystals of inverse-type high-entropy spinel oxides (HESOx, particle size of 10−12 nm) confined in highly curved defective onion-like carbons (HESOx/OLC AT ) as efficient electrocatalysts for oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and ReZAB, have been synthesized. The HESOx materials were thoroughly characterized using several analytical techniques, including X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning transmission electron microscopy (STEM), Raman, and electron paramagnetic resonance (EPR). HESOx/OLC AT catalyst was tested for ReZAB using literature-recommended parameters that would allow for real technological application. These parameters include a current loading of 10 mA cm −2 and a discharge areal energy density of 35 mWh cm geometric −2 , which maps a Li-ion battery pack-level specific energy of 120 Wh kg pack −1 . HESOx/OLC AT electrocatalysts allowed for continuous discharging and charging at a current loading of 10 mA cm −2 with discharge areal energy densities between 37 and 74 mWh cm geometric −2 , thus outperforming the recommended threshold of 35 mWh cm geometric −2 . Considering that most studies (>90%) hardly meet the recommended threshold for technological application of ReZAB, the present work represents one of the top-performing electrocatalysts for ReZAB. The excellent electrocatalytic properties of defect-rich HESOx/OLC AT toward ORR/OER and ReZAB are governed by the strong electronic modulation arising from d-π hybridization, the availability of multiple catalytic sites for intermediates, and weakened d-band centers of the rate-determining intermediates (i.e., *O adsorption for ORR and *OOH formation for OER) compared to the pristine HESOx. This work introduces an effective approach for the design and synthesis of single nanocrystals of high-entropy electrocatalysts for the development of low-cost, robust, and technologically relevant rechargeable zinc−air batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

HIBP Applications to Advance Understanding of Plasma Transport Physics (2011-2017) (and subsequently titled) Development of Beam Measurements to Advance Understanding of Transients and Improve Validation (2017-2020) (Final Technical Report)

This is the Final Technical Report for the DoE Measurement Innovation (previously Diagnostic Development) grant DE-SC0006077 titled HIBP Applications to Advance Understanding of Plasma Transport Physics (2011-2017), and subsequently titled Development of Beam Measurements to Advance Understanding of Transients and Improve Validation (2017-2020). The grant was funded by the Office of Fusion Energy Sciences (FES) for the period 1 May 2011–17 July 2020. Work performed through the grant has resulted in diagnostic innovations and new measurement capabilities that will improve understanding of transport, magnetic equilibrium, and electric fields in magnetically confined plasmas. We have developed novel hardware and advanced techniques to expand beam-based diagnostic capabilities, and extend measurements to new operating regimes. Some have been realized using a Heavy Ion Beam Probe (HIBP) having traditional features, while other applications have joined our innovations with subsets of advantageous HIBP features. This work has established smaller, more economical detection systems and, in doing so, may enable substantial extension of scenarios in which beam-based diagnostics are deployed. Key Measurement Innovations include: Computer Models and Simulations of HIBP Applications-Computer modeling and simulating of HIBP applications is central to predicting interaction of beam particles with plasmas, designing diagnostic systems, and anticipating measurement characteristics. We have extended the capability and improved measurement fidelity of the HIBP diagnostic on the Madison Symmetric Torus (MST) reversed field pinch (RFP); simulated feasibility of HIBP operation in the Helically Symmetric eXperiment (HSX) optimized stellarator; and investigated the plausibility of HIBP measurements in the ASDEX Upgrade tokamak. We have also developed a new technique that uses ion optics to model a finite phase-space beam. It yields more realistic (than traditional method) estimates of sample volume characteristics, which influence measurement resolution and sensitivity. Extension of Diagnostic Capabilities and Measurements on the MST RFP-Capabilities have been extended using the first and only HIBP installation on an RFP. Challenges associated with operation of the diagnostic on MST include the three-dimensional nature of particle trajectories, temporal topology and amplitude changes in the plasma equilibrium, and strong particle and radiative emission from the plasma. We have addressed these challenges through development of detailed and higher precision diagnostic simulations, calibrated subtraction of noise to resolve secondary ion signals, and implementation of hardware that enables higher fidelity measurement of plasma fluctuations. Development of New Hardware and Measurement Techniques - We have advanced beam-based measurement capabilities via development of new detectors and techniques to determine the poloidal magnetic flux ψ in the plasma, and enable placement of detectors close to the plasma and thus allow a smaller and less expensive diagnostic. We have demonstrated measurement of ψ, an ability that was made possible by development of highly effective noise reduction techniques. We also modeled the effect of non-ideal and instrumentation effects by developing a virtual (simulated) diagnostic. Application of beam-based diagnostics on various devices and multiple magnetic configurations (e.g. stellarator, tokamak, and reversed field pinch) enables investigation of critical physics issues and measurements resulting in the broad parameter space data needed to test and validate theory & modeling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Development of an All-Aqueous Thermally Regenerative Redox Flow Battery to Support Fossil Fuel Assets

Low-temperature thermal energy, a largely untapped resource, holds significant promise for large-scale electrical power generation globally. Various stationary sources, including industrial entities and thermal power plants, emit considerable low-temperature heat that currently remains unutilized. This energy is often overlooked because its low temperature renders it unsuitable for efficient power generation using conventional methods. However, current research is exploring diverse technologies capable of converting low-temperature heat into grid-scale power, aiming to enhance grid efficiency, further decarbonization initiatives, and facilitate a shift toward more decentralized power systems. One such innovative technology is the thermally regenerative battery (TRB), noted for its high power and energy densities compared to similar technologies, positioning it as a potential game-changer in power generation. TRBs integrate two scalable and well-established unit operations: a redox flow battery and a distillation column. This integration suggests that once an effective TRB chemistry is established, the pathway to commercialization could be expedited. The copper-based thermally regenerative ammonia battery (Cu aq -TRAB) stands out as the first TRB that circumvents electrodeposition/dissolution reactions, stabilizing Cu(I) and Cu(II) within the electrolyte and maintaining stability of all electroactive species in an aqueous phase. This stabilization has led to improvements in coulombic efficiency, open circuit potential, and copper solubility, thereby enhancing power density, energy density, and overall energy efficiency. Preliminary tests were conducted to determine the effects of various electrolyte species on the performance metrics of the battery, both theoretically and experimentally. These tests revealed that the solubility of copper in the Cu aq -TRAB electrolyte was constrained by the Cu(I)-NH 3 complex. Adjusting the background electrolyte to 5 M NH4Br and the ligand concentration to 4 M NH 3 enabled the copper concentration to reach a maximum of 0.6 M. This modification led to an estimated theoretical maximum energy density of 9.5 Wh L -1 for the Cu aq -TRAB. Additionally, full cell testing indicated a tradeoff between peak power and energy density with varying copper and ammonia concentrations. Increasing the applied current density during discharge linearly raised the average power output, with a minimal reduction in energy density due to a balance between higher ohmic overpotential and reduced time for undesirable ammonia crossover. Furthermore, a comprehensive numerical sensitivity analysis of the complete Cu aq -TRAB system was performed. This analysis aimed to assess how the battery and the distillation column responded to changes in system input parameters, providing insights into optimal research directions for enhancing system performance. The analysis revealed that at room temperature, battery power was significantly more sensitive to ohmic losses than to mass transfer, with reaction rates having minimal impact. This trend continued even at higher temperatures. Also, the thermal energy required for ammonia separation was studied, showing that increased temperatures generally reduced energy requirements, except in low-pressure scenarios above 65 °C. An investigation into membrane performance in the Cu aq -TRAB was undertaken, given the significant impact of ammonia transport control and ohmic losses on system performance. Various membranes were evaluated to identify key performance metrics. Among the tested membranes, Selemion CMVN exhibited the highest performance, with a peak power density of 84 mW cm -2 and average values of 26 ± 6.8 mW cm -2 for power density and 2.9 Wh L -1 for energy density at an applied current density of 50 mA cm -2 . An economic assessment indicated a levelized cost of storage at $410 per MWh under optimal conditions, highlighting the commercial potential of the Cu aq -TRAB when utilizing cost-effective, readily available materials.

25 ENERGY STORAGE↗
DOE OSTI2024

Lifetime Energy Savings Via Advanced Manufacturing of Low Density Steels for Transportation Applications

The purpose of this “Low Density Steels for Transportation Applications” project was to develop an alloy composition and processing parameters that would result in a material suitable for use in automotive structural components at a reduced density over the current advanced high strength steel (AHSS) materials used. The project work successfully developed a robust alloy capable of exceeding project mechanical property targets at each stage of development, with an 8% density reduction over benchmark AHSS materials (7.8 g/cm3). The developed alloy has the potential to offer significant vehicle lightweighting and improved fuel economy, without sacrificing the increased passenger safety of more traditional AHSS. Through the three tasks of the project, (1) Alloy design and small-scale laboratory evaluation, (2) Laboratory development of hot rolled material and (3) Laboratory development of a cold rolled material, the laboratory work utilized advanced characterization and analytical methods on novel alloy compositions subjected to both conventional and non-conventional processing operations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Implementation of Sacrificial Support Structures for Hybrid Manufacturing of Thin Walls

Thin-walled features can be difficult to produce with traditional machining methods which often rely on excess stock material for stiffness. This challenge is increased in hybrid manufacturing where the feature is already near net shape before machining. Significant workpiece deflection can result in poor geometric and surface finish tolerances on the finished part. A potential solution to this problem is to implement sacrificial support structures to the as-printed geometry. The supports are then machined away during the finishing portion of the hybrid process. In the present work, several different design parameters for these sacrificial supports were evaluated to determine their impact on the quality of representative thin wall geometry samples. The angle, height, and spacing of triangular support structures were varied for each sample and then machined and examined. The addition of these supports relative to an unsupported configuration provided a deflection reduction of around 0.2 mm. Surface roughness was improved by approximately 1.5 µm. Increasing values of support height were found to correspond to reduced wall deflection. Similarly, decreasing values of support angle and support spacing improved geometric accuracy. Efficiency comparisons showed that increases in print time corresponded to rapidly diminishing gains in geometric accuracy but continued to improve surface roughness. Implications for hybrid finishing of additively manufactured thin-walled structures is briefly discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Logistic function as a characteristic of multipactor development

Simulations of multipacting with or without space charge effect bring out a different behavior of particle number growth, namely, the exponential growth of particle number in the simulations without space charge effect and the saturation of particle number (or collision and emission currents) when space charge is considered. That creates a certain confusion in evaluation and comparison of overall danger of multipactor between the approaches. On the other hand, both growth rate and total multipactor current loading at saturation are important for multipactor barriers evaluation. It was noticed and then verified that the logistic function, widely used in chemistry, biology, and ecosystem study, reproduces the particle number growth curves remarkably well. The function contains the parameters, which can be interpreted as particle number growth rate and multipactor current saturation level, so both become correlated and obtained simultaneously in one run. In this work it is shown how the logistic function can be used for characterization of the multipactor barriers and how it can be used for possible reduction of simulation time in the simulations with space charge effect.

Romanov, Gennady↗
DOE OSTI2021

Guiding the design of oxidation-resistant Fe-based single atom alloy catalysts with insights from configurational space

The high activity and selectivity of Fe-based heterogeneous catalysts toward a variety of reactions that require the breaking of strong bonds are offset in large part by their considerable instability with respect to oxidative deactivation. While it has been shown that the stability of Fe catalysts is considerably enhanced by alloying them with precious metals (even at the single-atom limit), rational design criteria for choosing such secondary metals are still missing. Since oxidative deactivation occurs due to the strong binding of oxygen to Fe and reduction by adsorbed hydrogen mitigates the deactivation, we propose here to use the binding affinity of oxygen and hydrogen adatoms as the basis for rational design. As it would also be beneficial to use cheaper secondary metals, we have scanned over a large subset of 3d–5d mid-to late transition metal single atoms and computationally determined their effect on the oxygen and hydrogen adlayer binding as a function of chemical potential and adsorbate coverage. We further determine the underlying chemical origins that are responsible for these effects and connect them to experimentally tunable quantities. Our results reveal a reliable periodic trend wherein oxygen binding is weakened greatest as one moves right and down the periodic table. Hydrogen binding shows the same trend only at high (but relevant) coverages and otherwise tends to have its binding slightly increased in all systems. Trends with secondary metal coverage are also uncovered and connected to experimentally tunable parameters.

Hensley, Alyssa↗
DOE OSTI2021

An Economics-by-Design Approach Applied to a Heat Pipe Microreactor Concept

Microreactors present a potential paradigm shift in the nuclear industry. Emphasis thus far has been on large-scale multi-billion-dollar projects that cater solely to grid electricity market. These projects can be challenging to finance and execute. On the other hand, microreactors are intended to target a wide variety of smaller niche markets and are expected to be factory-fabricated and more readily deployable. While diseconomies of scale for microreactors may tend to raise their costs per energy output (MWh) relative to large nuclear plants, offsetting gains can be expected from standardization, simplification, passive safety, lower radionuclide inventories, factory fabrication, fast installation, and low financing costs. To adequately assess these contributions, designers should have a different perspective on cost drivers than for large nuclear plants and can utilize novel approaches for systematic cost reduction. To account for these important aspects of microreactors, this report proposes an economics-by-design approach that places economic considerations at the center of the design process. The methodology builds on existing frameworks such as design-to-cost and value engineering, expanding them to new markets (beyond the grid), new attributes (beyond costs alone), and introducing the approach at earlier points in the design cycle. Design parameters and technical specifications are systematically evaluated until costs meet market entry points, while also providing the high-priority performance attributes of the particular use case. Determining first-order estimates for different components early in the process enables designers to focus R&D efforts on the biggest overall cost contributors and components with the most cost uncertainty. The analysis is always guided by market needs and threshold prices. In addition to microreactors, the approach is expected to be useful for other classes of nuclear reactors as well. The analysis was applied to a concept found in the open literature (the Design A heat-pipe reactor). A comprehensive bottom-up estimate was generated by leveraging a new microreactor-specific code of accounts and a range of cost equations. The initial estimate for levelized cost of electricity (LCOE) unsurprisingly exceeded market ranges since the use case had prioritized technological readiness over economic considerations in design choices. An alternate concept was then proposed, with various assumptions/targets made to reduce the largest cost contributors. Changes in the neutron spectrum, the power output, and building structures were found to make even the first-of-a-kind of this modified concept competitive with diesel generation in some remote communities. Learning rate (LR) assumptions indicated cost reductions achieved from sequential unit deployments could expand the range of competitiveness to include additional markets as deployments proceed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Particle-Scale Reduction Analysis of CuFeMnO 4 with Hydrogen for Chemical Looping Combustion

In this work CuFeMnO 4 (copper iron manganese oxide) oxygen carrier was characterized using DSC/TGA, in-situ XRD, and SEM-EDS to gain a clear elucidation of the chemical looping combustion (CLC) reactions with H2 which is a component of synthesis gas. A reaction model which best described the experimental TGA reaction data was selected from the analysis. Intrinsic rate of reaction parameters obtained from the study could be used for designing a reactor for scale-up. A model with combined contributions from nucleation and growth model and dimensional phase boundary model was found to exhibit the best correlation with the experimental data. The analysis provided validation of intrinsic reaction rates and other rate parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Solvent‐free enzymatic esterification of free fatty acids with glycerol for biodiesel application: Optimized using the Taguchi experimental method

Abstract Presence of free fatty acids along with glycerides poses a technical difficulty for biodiesel production. This work used a Taguchi L9 design to optimize the solvent‐free enzymatic process to result in the esterification of oleic acid with glycerol. Under optimal conditions the esterification reaction temperature of 60°C, enzyme dose of 5 wt%, glycerol: oleic acid molar ratio of 5:1, and reaction time of 3 h, a 75.235 ± 2.19% conversion of oleic acid to esters was achieved. With the addition of molecular sieves, the conversion increased to 86.73% ± 1.09%. However, using the parameters predicted by Taguchi design (60°C, 5 wt%, 5:1, and 4.5 h), 88.5% ± 1.11% of oleic acid could be converted to esters derivative. Diglycerides were the major product, and the reaction equilibrium was attained after 4 h. The immobilized enzyme could be used up to seven times with only a 10% reduction in the conversion. Thus, the process can efficiently reduce the free fatty acid content of oil to make it suitable for biodiesel production.

09 BIOMASS FUELS↗