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At least 775 records · Page 43

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DOE OSTI2018

Development of Stable A- $\Phi$ Time-Domain Integral Equations for Multiscale Electromagnetics

Applications involving quantum physics are becoming an increasingly important area for electromagnetic engineering. To address practical problems in these emerging areas, appropriate numerical techniques must be utilized. However, the unique needs of many of these applications require new computational electromagnetic solvers to be developed. The A-4:1. formulation is a novel approach that can address many of these needs. This formulation utilizes equations developed in terms of the magnetic vector potential (A) and electric scalar potential (t.). The resulting equations overcome many of the limitations of traditional solvers and are ideal for coupling to quantum mechanical calculations. In this work, the A-4. formulation is extended by developing time domain integral equations suitable for multiscale perfect electric conducting objects. These integral equations can be stably discretized and constitute a robust numerical technique that is a vital step in addressing the needs of many emerging applications. To validate the proposed formulation, numerical results are presented which demonstrate the stability and accuracy of the method.

42 ENGINEERING↗

DOE OSTI2015

Calculation of Defect Concentrations and Phase Stability in Cu$_2$ ZnSnS$_4$ and Cu$_2$ ZnSnSe$_4$ From Stoichiometry

The application of the quarternary compounds Cu$_2$ ZnSnS$_4$(CZTS) and Cu$_2$ ZnSnSe$_4$(CZTSe) as efficient solar cell absorber materials is dependent on the complex behavior of the large variety of intrinsic lattice defects. In this paper, a canonical approach is presented and applied to calculate the defect concentrations and the position of the Fermi level for CZTS and CZTSe at a given temperature as a function of stoichiometry (or a combination of stoichiometry and elemental chemical potentials). With the defect concentrations, the chemical potentials (which are generally not experimentally accessible) can be calculated, allowing the relation of sample composition to the phase stability of CZTS and CZTSe with respect to secondary compounds. Based on the model, it is shown that the stable CZTS with off-stoichiometric composition requires both Cu-poor and Zn-rich conditions, while the compositional space corresponding to stable CZTSe is wider than for CZTS. Additionally, the determination of the Fermi level directly relates the desired p-type conductivity to phase stability in both materials. The method used in this study is applicable to a wide range of complex materials.

14 SOLAR ENERGY↗

DOE OSTI2018

Fast Primary Frequency Response using Coordinated DER and Flexible Loads: Framework and Residential-scale Demonstration

Methods for supporting grid frequency stabilization using widespread flexible load and DER are becoming essential as the portion of synchronous generation decreases. This article develops a framework for providing fast primary frequency response that leverages deferrable loads and DER coordinated using high-speed measurements in real time to ensure that local objectives are met. The framework is demonstrated in a residential-scale experiment with four household appliances and an inverter. The effectiveness of an example load management algorithm is demonstrated using three underfrequency anomaly test cases. The experimental data corroborates that in all cases, the entire coordinated response, from detection and measurement of a frequency anomaly to completed coordinated net-load response, is completed within 143 ms (~8.5 cycles).

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Multilevel Conditional Disturbance Rejection Control for Satellite Attitude Tracking

Recently, the conditional disturbance rejection controller (CDRC) was proposed to improve control performance by leveraging disturbances that have beneficial effects on the system. However, it only considers disturbances acting on the state variable directly influenced by them. Although fast convergence of this state can be achieved with the CDRC, it may unintentionally affect the convergence of the output (i.e., the primary state). Here, in this article, a multilevel CDRC is proposed to enhance satellite attitude control performance by accounting for the effect of disturbances on both attitude (output) and angular velocity. The extended state observer is employed to estimate the lumped disturbance, including the modeling errors and external disturbances. Then, a backstepping-based controller with the multilevel disturbance rejection law (ML-DRL) is designed for attitude tracking. The ML-DRL is developed to improve the control performance by using a disturbance with a damping effect on both attitude and velocity. Faster convergence of attitude and velocity can be achieved by conditionally compensating for the disturbance. The stability of the proposed control method is analyzed by demonstrating that the errors are bounded as time tends to infinity. The attitude control performance of the proposed method is evaluated through numerical examples conducted using the MATLAB/Simulink Multibody tool.

Active disturbance rejection control (ADRC)↗

DOE OSTI2013

Conditioning of pretreated LLW generated by the decontamination of VVR-S nuclear research reactor primary circuit

Concentration of complexing acids solutions (oxalic acid, tartaric acid and citric acid) used in radioactive decontamination by chemical method affects both the mechanical stability and the chemical stability of cement matrix. The paper presents the works performed related to the chemical pretreatment of these organic acids solutions using as neutralizing agent Ca(OH){sub 2}. In this way it was possible to increase the concentration of organic acids solutions used and the soluble complex radionuclides passing in chemical precipitates, these affecting in a smaller manner the mechanical stability of the cement matrix. The chemical pretreatment the effluents improve the precipitation and conditioning performances by cementation. Were prepared compositions with complexing agents and compositions for oxidative degradation tests to simulate the concentrations of secondary radioactive waste obtained from the primary circuit decontamination of the VVR-S research reactor. It has been studied the influence of chemical pretreatment of complexing acids solutions of different concentrations on the setting time. Also it was determined the compressive strength of mortar samples in which were embedded these solutions of chemically pretreated organic acids. The results shown that an optimum cement - solution ratio doesn't have a significant impact on the setting time or on the mechanical properties. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

Fuel-Flexible Combustion System for Refinery and Chemical Plant Process Heaters

This project culminated in the demonstration of a full-scale industrial burner which allows a broad range of “opportunity” gaseous fuels to be cost-effectively and efficiently utilized while generating minimal emissions of criteria air pollutants. The burner is capable of maintaining a stable flame when the fuel composition changes rapidly. This enhanced stability will contribute significantly to improving the safety and reliability of burner operation in manufacturing sites. Process heating in the refining and chemicals sectors is the primary application for this burner. The refining and chemical sectors account for more than 40% of total industrial natural gas use. Prior to the completion of this project, an enabling technology did not exist that would allow these energy-intensive industries to take full advantage of opportunity fuels and thereby reduce their natural gas consumption. Opportunity gaseous fuels include biogas (from animal and agricultural wastes, wastewater plants, and landfills) as well as syngas (from the gasification of biomass, municipal solid wastes, construction wastes, and refinery residuals). The primary challenge to using gaseous opportunity fuels is that their composition and combustion performance differ significantly from those of conventional fuels such as natural gas and refinery fuel gas. An effective fuel-flexible burner must accept fuels that range widely in quality and change in composition over time, often rapidly. In Phase 1 of this project, the team applied computational fluid dynamics analysis to optimize the prototype burner’s aerodynamic, combustion, heat transfer, and emissions performance. In Phase 2, full-scale testing and refinement of two prototype burners were conducted in test furnaces at Zeeco’s offices in Broken Arrow, OK. These tests demonstrated that the full range of conventional and opportunity fuels could be utilized by the project’s burner while achieving robust flame stability and very low levels of air pollutant emissions. In Phase 3, the team retrofitted three fuel-flexible burners into a fired heater at a Shell plant and demonstrated the project’s technology over a 6-month period. The project burners performed well during this period. They remain in commercial service at the Shell plant. Through this work, an improved understanding of flame stabilization mechanisms was gained. Also, methods for accommodating a wide range of fuel compositions were developed. This knowledge facilitated the commercialization of a new generation of burners that are suitable for the fuels of the future.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2013

Metallic nanoshells on porphyrin-stabilized emulsions

Metal nanostructures formed by photocatalytic interfacial synthesis using a porphyrin-stabilized emulsion template and the method for making the nanostructures. Catalyst-seeded emulsion droplets are employed as templates for hollow-nanoshell growth. The hollow metal nanospheres may be formed with or without inclusions of other materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

Method of forming an HTS article

A method of forming a superconducting article includes providing a substrate tape, forming a superconducting layer overlying the substrate tape, and depositing a capping layer overlying the superconducting layer. The capping layer includes a noble metal and has a thickness not greater than about 1.0 micron. The method further includes electrodepositing a stabilizer layer overlying the capping layer using a solution that is non-reactive to the superconducting layer. The superconducting layer has an as-formed critical current I.sub.C(AF) and a post-stabilized critical current I.sub.C(PS). The I.sub.C(PS) is at least about 95% of the I.sub.C(AF).

36 MATERIALS SCIENCE↗

DOE OSTI2018

Fast Primary Frequency Response Using Coordinated DER and Flexible Loads: Framework and Residential-Scale Demonstration: Preprint

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Segregation resistant perovskite oxides with surface modification

A method and a composition to stabilize the surface cation chemistry of the perovskite or related oxides, and thus, to minimize or completely avoid the detrimental segregation and phase separation of dopant cations at the surface can include modifying the surface with more oxidizable metal cations and/or more oxidizable metal oxides, thereby reducing the oxygen vacancy concentration at the very surface.

Yildiz, Bilge↗

DOE OSTI2026

Machine-Learning-Driven Discovery of Water Splitting BaFe 2 O 4 and Human-in-the-Loop Improvement via Al-Substitution for Increased Thermal Stability

Thermochemical hydrogen (TCH) production offers a promising method for converting thermal energy into hydrogen fuel through heat-driven redox cycles of metal oxides. Here, in this work a defect graph neural network (dGNN) was used to predict oxygen vacancy formation energies ΔH V O combined with Materials Project predictions of oxygen chemical potential stability to screen candidate oxides via high-throughput database analysis. BaFe 2 O 4 was identified as a promising material for experimental validation based on its predicted ΔH V O , oxygen chemical potential stability range, and potential for tunable substitutions to improve thermal properties. Experimental validation using thermogravimetric analysis (TGA), stagnation flow reactor (SFR), X-ray diffraction (XRD), and electron microscopy confirmed positive water-splitting behavior but also revealed limitations in thermal stability under aggressive reduction conditions. To address this, a human-in-the-loop modification strategy was employed introducing Al substitution in BaFe 2–x Al x O 4 ; this modification improves thermal stability, alters the crystal structure and enhances overall performance. These results demonstrate a combined computational and experimental workflow in which machine learning accelerates identification of promising candidates, while targeted experimental design enables optimization of functional performance. This approach advances the development of robust, cost-effective TCH materials and highlights the importance of integrating data-driven discovery with human-guided materials design in paving the way for scalable hydrogen production technologies.

organic↗

DOE OSTI2022

A weighted state redistribution algorithm for embedded boundary grids

State redistribution is an algorithm that stabilizes cut cells for embedded boundary grid methods. This work extends the earlier algorithm in several important ways. First, state redistribution is extended to three spatial dimensions. Second, we discuss several algorithmic changes and improvements motivated by the more complicated cut cell geometries that can occur in higher dimensions. In particular, we introduce a weighted version with less dissipation in an easily generalizable framework. Third, we demonstrate that state redistribution can also stabilize a solution update that includes both advective and diffusive contributions. Notably, the stabilization algorithm is shown to be effective for incompressible as well as compressible reacting flows. Finally, we discuss the implementation of the algorithm for several exascale-ready simulation codes based on AMReX, demonstrating ease of use in combination with domain decomposition, hybrid parallelism and complex physics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

RAPID OPTIMAL SPH PARTICLE DISTRIBUTIONS IN SPHERICAL GEOMETRIES FOR CREATING ASTROPHYSICAL INITIAL CONDITIONS

Creating spherical initial conditions in smoothed particle hydrodynamics simulations that are spherically conformal is a difficult task. Here, we describe two algorithmic methods for evenly distributing points on surfaces that when paired can be used to build three-dimensional spherical objects with optimal equipartition of volume between particles, commensurate with an arbitrary radial density function. We demonstrate the efficacy of our method against stretched lattice arrangements on the metrics of hydrodynamic stability, spherical conformity, and the harmonic power distribution of gravitational settling oscillations. We further demonstrate how our method is highly optimized for simulating multi-material spheres, such as planets with core–mantle boundaries.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Morphological Analysis of Zirconium Nuclear Fuel Retaining Rods Braided with SiC: Quality Assurance and Defect Identification

In the after-Fukushima world, the stability of materials under extreme conditions is an important issue for the safety of nuclear reactors. Among the methods explored currently to improve zircaloys’ thermal stability in off-normal conditions, using a protective coat of the SiC filaments is considered because silicon carbide is well known for its remarkable chemical inertness at high temperatures. A typical SiC fiber contains ~50,000 individual filaments of 5 – 10 µm in diameter. In this paper, an effort was made to develop and apply mathematical morphology to the process of automatic defect identification in Zircaloy-4 rods braided with the protective layer of the silicon carbide filament. However, the issues of the braiding quality have to be addressed to ensure its full protective potential. We present the original mathematical morphology algorithms that allow solving this problem of quality assurance successfully. In nuclear industry, such algorithms are used for the first time, and could be easily generalized to the case of automated continuous monitoring for defect identification in the future.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

Entropy and enthalpy of interaction between amino acid side chains in nanopores

Understanding the stabilities of proteins in nanopores requires a quantitative description of confinement induced interactions between amino acid side chains. We use molecular dynamics simulations to study the nature of interactions between the side chain pairs ALA-PHE, SER-ASN, and LYS-GLU in bulk water and in water-filled nanopores. The temperature dependence of the bulk solvent potentials of mean force and the interaction free energies in cylindrical and spherical nanopores is used to identify the corresponding entropic and enthalpic components. The entropically stabilized hydrophobic interaction between ALA and PHE in bulk water is enthalpically dominated upon confinement depending on the relative orientations between the side chains. In the case of SER-ASN, hydrogen bonded configurations that are similar in bulk water are thermodynamically distinct in a cylindrical pore, thus making rotamer distributions different from those in the bulk. Remarkably, salt bridge formation between LYS-GLU is stabilized by entropy in contrast to the bulk. Implications of our findings for confinement-induced alterations in protein stability are briefly outlined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Fundamental understanding of oxygen reduction and reaction behavior and developing high performance and stable hetero-structured cathodes

New unique hetero-structured cathode has been developed in this project. La 2 NiO 4+δ (LNO) as a surface catalyst with interstitial oxygen defects was introduced onto the state-of-the-art (La 0.6 Sr 0.4 ) 0.95 Co 0.2 Fe 0.8 O 3-δ (LSCF) cathode to enhance the surface-limited ORR kinetics on SOFC cathode. Furthermore, the hetero-structured cathode surface maintains high activity under electrode polarization with much less negative effects from surface cation segregation of Sr, which is known to cause degradation issues for conventional LSCF and LSC cathodes, thus improving the cathode long-term stability. The interface chemistry distribution and oxygen transport properties have been studied to prove the enhancement of power out and stability of LNO-infiltrated LSCF cathode. The further investigation demonstrates that CeO 2 & La 2-x NiO 4+δ (x=0-0.2) co-infiltration is a simple and cost-effective method to improve both performance and stability of LSCF cathode by limiting nano-particles growth/delamination and further improve the surface stability. For the first time, a physical model is proposed to illustrate how unique interstitial species on hetero-structured cathode surface work to regulate the exchange rate of the incorporation reaction. Meanwhile, fundamental investigation of the surface oxygen exchange and bulk oxygen transport properties under over-potential conditions across cathode materials have been carried out in this project, which were discussed and compared to the Nernst equation that is generally applied to treat any oxide electrodes under equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Thermal evolution of the indentation-induced phases of silicon

Novel phases of Si that are predicted to have industrially desirable properties can be recovered after indentation-induced pressure. However, the thermal stability of these phases is not well understood. Furthermore, in the past, different methods of annealing have resulted in conflicting reports on annealing stability and transformation pathways. This study investigates the thermal stability of several metastable Si phases called r8-Si, bc8-Si, hd-Si, and Si-XIII under furnace annealing, incremental annealing, and laser annealing using Raman microspectroscopy and electron diffraction. The temperature range of stability for these metastable phases is thus determined. Of particular interest, hd-Si is stable to a much higher temperature than previously reported, being the predominant phase observed in this study after annealing at 450 °C. This finding was enabled through a new method for confirming the presence of hd-Si by detailed electron diffraction. In conclusion, this high thermal stability generates renewed interest in exploiting this phase for industrial applications, such as strain-tailored solar absorption.

42 ENGINEERING↗

DOE OSTI2016

Accurate de novo design of hyperstable constrained peptides

Covalently-crosslinked peptides present attractive opportunities for developing new therapeutics. Lying between small molecule and protein therapeutics in size, natural crosslinked peptides play critical roles in signaling, virulence and immunity. Engineering novel peptides with precise control over their three-dimensional structures is a significant challenge. Here we describe the development of computational methods for de novo design of conformationally-restricted peptides, and the use of these methods to design hyperstable disulfide-stabilized miniproteins, heterochiral peptides, and N-C cyclic peptides. Experimentally-determined X-ray and NMR structures for 12 of the designs are nearly identical to the computational models. The computational design methods and stable scaffolds provide the basis for a new generation of peptide-based drugs.

drug-design↗