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DOE OSTI2020

Recent progress in the design of the K-DEMO divertor

The preliminary conceptual design of the Korean fusion demonstration reactor (K-DEMO) with a major radius of 6.8 m and the fusion power of 2200 MW has been studied since 2012. The overall configuration of the K-DEMO divetor system based on the ITER-like water-cooled tungsten technology is a double-null type symmetric divertor subdivided into 32 toroidal modules for the vertical maintenance. A detached divertor scenario with impurity seeding was considered as the primary approach for the power exhaust to reduce the peak heat flux lower than the engineering limit of 10 MW/m 2 . The power exhaust performance at the scrap off layer was estimated by using UEDGE-2D code, a two-dimensional fluid transport code for collisional edge plasma and neutral species like N, Ne, and Ar. Particle and heat flux on inboard and outboard divertor targets were calculated for the detached cased depending on parameters such as the impurity seeding rate, pumping rate, and the pedestal density. On the other hand, a magnetic solution like X-divertor, snowflake divertor, and super X-divertor to expand the plasma wet area was considered for K-DEMO since the detached divertor increasing a radiation fraction by impurity seeding might be able to be unstable. However, the extremely high current of poloidal coils was required more than the engineering limit, 20 MA, to form magnetic field lines for the alternative divertors. Based on the physical calculation of the edge plasma, engineering analyses were carried out to find out the thermal and structural reliability. The thermo-hydraulic analysis confirmed thermal stability, whether all comprising materials are operating within their allowable temperature windows when the case of the peak heat flux is set to 10 MW/m 2 on the outboard divertor target. The response surface optimization method derived two optimal design candidates employing two kinds of heat sink materials, respectively: the reduced activation ferritic martensitic (RAFM) steel and CuCrZr alloy. Additionally, the drawbacks and merits of the two materials were definite. The optimal design with applying RAFM steel was vulnerable to withstand thermal and mechanical loads since low thermal conductivity caused too thin thickness of the heat sink. On the other hand, the CuCrZr alloy has critical drawbacks in terms of activation and radioactive waste despite its high thermal conductivity. Meanwhile, preliminary electromagnetic (EM) analysis was carried out to estimate the EM loads caused by the abnormal behaviors of plasma since EM loads are one of the most critical external loads for designing a DEMO divertor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Failure evaluation of neutron-irradiated SiC/SiC composites by underwater acoustic emission

Here, understanding the statistical properties of mechanical properties of non-irradiated and neutron-irradiated SiC/SiC composites is essential for component design. This study aims to evaluate the detailed damage accumulation behavior of composites focusing on two fracture parameters: proportional limit stress (PLS) and acoustic emission (AE) onset stress. The developmental underwater AE technique, which is benefit in non-contact in-situ failure monitoring method during mechanical testing and in handle of the irradiated material, was first applied to evaluate damage accumulation behavior. Two types of chemical vapor infiltration SiC/SiC composites were used: one reinforced with Hi-Nicalon Type-S SiC fiber and one reinforced with Tyranno-SA3 SiC fiber in the form of satin-woven 2D fabrics with pyrolytic carbon interface. Neutron irradiation in the High Flux Isotope Reactor at Oak Ridge National Laboratory reached a fluence of 30 dpa at a temperature of 620–670°C. Four-point flexural tests were conducted to evaluate post-irradiation strength. Weibull statistics did not suggest marked degradation of composite strength. Detailed failure behavior evaluated by AE demonstrated no irradiation-induced change of the AE onset stress (i.e., crack initiation equivalent stress). Failure probability analysis suggests that increasing the reliability of composites (i.e., the Weibull modulus rather than strength itself) is essential to expanding the design margin and benefiting from a probabilistic design approach.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Detailed comparison of renormalization scale-setting procedures based on the principle of maximum conformality

The Principle of Maximum Conformality (PMC), which generalizes the conventional Gell-Mann-Low method for scale-setting in perturbative QED to non-Abelian QCD, provides a rigorous method for achieving unambiguous scheme-independent, fixed-order predictions for physical observables consistent with the principles of the renormalization group. In addition to the original multi-scale-setting approach (PMCm), two variations of the PMC have been proposed to deal with ambiguities associated with the uncalculated higher order terms in the pQCD series, i.e. the single-scale-setting approach (PMCs) and the procedures based on ``intrinsic conformality" (PMC ∞ ). In this paper, we will give a detailed comparison of these PMC approaches by comparing their predictions for three important quantities R e+e– , R τ , and $Γ(H→b\bar{b}$) up to four-loop pQCD corrections. The PMCs approach determines an overall effective running coupling α s (Q) by the recursive use of the renormalization group equation, whose argument Q represents the actual momentum flow of the process. Our numerical results show that the PMCs method, which involves a somewhat simpler analysis, can serve as a reliable substitute for the full multi-scale PMCm method, and that it leads to more precise pQCD predictions with small residual scale dependence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Predicting Trends in VOC Through Rapid, Multimodal Characterization of State-of-the-Art p-i-n Perovskite Devices

Perovskite photovoltaic technologies are approaching commercial deployment, yet single junction and tandem architectures both still have significant room to improve power conversion efficiency and stability. The ability to perform rapid screening of material quality after altering processing conditions is critical to accelerating the optimization and commercialization of perovskite-based technologies. Currently, researchers utilize a wide range of stand-alone metrology tools to isolate sources of power loss throughout a device stack, which can be slow and labor intensive. Here, we demonstrate the use of a multimodal metrology approach to rapidly determine the maximum achievable and predicted open circuit voltages of >100 perovskite devices during fabrication. Acquisition of these different data is facilitated by combining them into a single integrated measurement platform. We show that these data and automated analysis can be used to rapidly understand and ultimately predict quantitative trends in open circuit voltages of state-of-the-art device architectures. The data and automated analysis workflow presented provides a reliable approach to quickly identify absorber and charge transport layer combinations that can lead to improved open circuit voltages.

14 SOLAR ENERGY↗

DOE OSTI2015

Thermodynamic properties and transport coefficients of air thermal plasmas mixed with ablated vapors of Cu and polytetrafluoroethylene

Because the fault arc in aircraft electrical system often causes a fire, it is particularly important to analyze its energy and transfer for aircraft safety. The calculation of arc energy requires the basic parameters of the arc. This paper is mainly devoted to the calculations of equilibrium composition, thermodynamic properties (density, molar weight, enthalpy, and specific heat at constant pressure) and transport coefficients (thermal conductivity, electrical conductivity, and viscosity) of plasmas produced by a mixture of air, Cu, and polytetrafluoroethylene under the condition of local thermodynamic equilibrium. The equilibrium composition is determined by solving a system of equations around the number densities of each species. The thermodynamic properties are obtained according to the standard thermodynamic relationships. The transport coefficients are calculated using the Chapman-Enskog approximations. Results are presented in the temperature range from 3000 to 30 000 K for pressures of 0.08 and 0.1 MPa, respectively. The results are more accurate and are reliable reference data for theoretical analysis and computational simulation of the behavior of fault arc.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Approximate Bayesian computation for forward modeling in cosmology

Bayesian inference is often used in cosmology and astrophysics to derive constraints on model parameters from observations. This approach relies on the ability to compute the likelihood of the data given a choice of model parameters. In many practical situations, the likelihood function may however be unavailable or intractable due to non-gaussian errors, non-linear measurements processes, or complex data formats such as catalogs and maps. In these cases, the simulation of mock data sets can often be made through forward modeling. We discuss how Approximate Bayesian Computation (ABC) can be used in these cases to derive an approximation to the posterior constraints using simulated data sets. This technique relies on the sampling of the parameter set, a distance metric to quantify the difference between the observation and the simulations and summary statistics to compress the information in the data. We first review the principles of ABC and discuss its implementation using a Population Monte-Carlo (PMC) algorithm and the Mahalanobis distance metric. We test the performance of the implementation using a Gaussian toy model. We then apply the ABC technique to the practical case of the calibration of image simulations for wide field cosmological surveys. We find that the ABC analysis is able to provide reliable parameter constraints for this problem and is therefore a promising technique for other applications in cosmology and astrophysics. Our implementation of the ABC PMC method is made available via a public code release.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Air quality and public health co-benefits of 100% renewable electricity adoption and electrification pathways in Los Angeles

To demonstrate how a mega city can lead in decarbonizing beyond legal mandates, the city of Los Angeles (LA) developed science-based, feasible pathways towards utilizing 100% renewable energy for its municipally-owned electric utility. Aside from decarbonization, renewable energy adoption can lead to co-benefits such as improving urban air quality from reductions in combustion-related emissions of oxides of nitrogen (NO x ), primary fine particulate matter (PM 2.5 ) and others. Herein, we quantify changes to air pollutant concentrations and public health from scenarios of 100% renewable electricity adoption in LA in 2045, alongside aggressive electrification of end-use sectors. Our analysis suggests that while ensuring reliable electricity supply, reductions in emissions of air pollutants associated with the 100% renewable electricity scenarios can lead to 8% citywide reductions of PM 2.5 concentration while increasing ozone concentration by 5% relative to a 2012 baseline year, given identical meteorology conditions. The combination of these concentration changes could result in net monetized public health benefits (driven by avoided deaths) of up to $\$$1.4 billion in year 2045 in LA, results potentially replicable for other city-scale decarbonization scenarios.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Partial-wave projection of the one-particle exchange in three-body scattering amplitudes

As the study of three-hadron physics from lattice QCD matures, it is necessary to develop proper analysis tools in order to reliably study a variety of phenomena, including resonance spectroscopy and nuclear structure. Reconstructing the three-particle scattering amplitude requires solving integral equations, which can be written in terms of data-constrained dynamical functions and physical on shell quantities. The driving term in these equations is the so-called one-particle exchange, which leads to a kinematic divergence for particles on mass shell. A vital component in defining three-particle amplitudes with definite parity and total angular momentum, which are used in spectroscopic studies, is to project the one-particle exchange into definite partial waves. We present a general procedure to construct exact analytic partial-wave projections of the one-particle exchange contribution for any system composed of three spinless hadrons. Our result allows one full control over the analytic structure of the projection, which we explore for some low-lying partial waves with applications to three pions. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Singular Perturbation-Based Large-Signal Order Reduction of Microgrids for Stability and Accuracy Synthesis With Control

The increasing penetration of distributed energy resources (DERs) highlights the growing importance of microgrids (MGs) in enhancing power system reliability. Employing electromagnetic transient (EMT) analysis in MGs becomes crucial for controlling the rapid transients. However, this requires an accurate but high-order model of power electronics and their underlying control loops, complexifying the stability analysis from the viewpoint of a higher control level. To overcome these challenges, this paper proposes a large-signal order reduction (LSOR) method for MGs with considerations of external control inputs and the detailed dynamics of underlying control levels based on singular perturbation theory (SPT). Specially, we innovatively proposed and strictly proved a general stability and accuracy assessment theorem that allows us to analyze the dynamic stability of a full-order nonlinear system by only leveraging our derived reduced-order model (ROM) and boundary layer model (BLM). Furthermore, this theorem furnishes a set of conditions that determine the accuracy of the developed ROM. Lastly, by embedding such a theorem into the SPT, we propose a novel LSOR approach with guaranteed accuracy and stability analysis equivalence. Case studies are conducted on MG systems to show the effectiveness of the proposed approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2013

Discovery of difference in the diffuse scattering from nonstoichiometric Ca{sub 0.87}La{sub 0.13}F{sub 2.13} and Ca{sub 0.92}Er{sub 0.08}F{sub 2.08} crystals with different types of clusters of structural defects

A new approach to application of diffuse scattering (DS) for studying the defect structure of crystals on laboratory radiation sources is implemented. The basic principles of this approach are as follows: (i) choice of crystals with a high concentration of structural defects (highly nonstoichiometric Ca{sub 1-x}R{sub x}F{sub 2+x} phases), (ii) application of intermeasurement minimization method (experimental comparison) to select a weak desired DS signal from a superposition of signals of different nature, and (iii) choice of the basic model proceeding from the reliable information provided by accurate analysis of the contribution of structural defects to Bragg reflections. Significantly different DS diffraction patterns have been recorded for Ca{sub 0.87}La{sub 0.13}F{sub 2.13} and Ca{sub 0.92}Er{sub 0.08}F{sub 2.08} crystals, characterized by different types of structural-defect clusters, determined from the Bragg diffraction data. Experiments performed at 90-100 K proved that DS is caused by clusters with stable atomic configurations rather than cooperative thermal atomic vibrations. A set of methods is proposed which can efficiently be used in diagnostics of nanomaterials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Peakompactons: Peaked compact nonlinear waves

This paper is meant as an accessible introduction to/tutorial on the analytical construction and numerical simulation of a class of nonstandard solitary waves termed peakompactons. We present that these peaked compactly supported waves arise as solutions to nonlinear evolution equations from a hierarchy of nonlinearly dispersive Korteweg–de Vries-type models. Peakompactons, like the now-well-known compactons and unlike the soliton solutions of the Korteweg–de Vries equation, have finite support, i.e., they are of finite wavelength. However, unlike compactons, peakompactons are also peaked, i.e., a higher spatial derivative suffers a jump discontinuity at the wave’s crest. Here, we construct such solutions exactly by reducing the governing partial differential equation to a nonlinear ordinary differential equation and employing a phase-plane analysis. Lastly, a simple, but reliable, finite-difference scheme is also designed and tested for the simulation of collisions of peakompactons. In addition to the peakompacton class of solutions, the general physical features of the so-called K # (n,m) hierarchy of nonlinearly dispersive Korteweg–de Vries-type models are discussed as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Sivers extraction with Neural Network

Pseudo-data with simulated experimental errors can be generated to train an ensemble of Artificial Neural Networks (ANN) implemented on a regression to extract Transverse Momentum-dependent Distributions (TMDs). A preliminary analysis is presented on the reliability in extraction of the Sivers function imposed in the pseudo-data given the bounds on the experimental errors, data sparsity, and complexity of phase-space.

Fernando, Ishara↗

DOE OSTI2018

Sandia National Laboratories

Sandia National Laboratories is a multimission laboratory managed by National Technology & Engineering Solutions of Sandia, LLC a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration. Sandia has a long history of pioneering AM technology development. In the mid 1990s, Sandia developed laser-engineered net shaping (LENS), one of the first direct metal AM technologies, which was commercialized by Optomec. Robocast, an extrusion-based direct-write process for 3D ceramic parts, is another technology developed at Sandia. It was commercialized by Robocast Enterprises, LLC. As of January, 2019, Sandia was conducting AM R&D projects valued at about $25 million, with an emphasis on: 1) analysis-driven design, 2) materials reliability, and 3) multi-material AM.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Comparative Study of TESS Photometry and Radial Velocities on Six Early K-type Contact Binaries with Similar Periods around 0.268 Day

High-precision light curves were extracted from TESScut images. Together with APOGEE and LAMOST medium-resolution spectra, a joint study was made for six early K-type contact binary candidates selected unbiasedly with orbital periods around 0.268 day. It is found that all of them (RV CVn, EK Com, V384 Ser, V1038 Her, EH CVn, and CSS_J125403.7+503945) are W-subtype shallow contact systems, though with different mass ratios (1/q = 0.27–0.62). The effective temperature differences between the binary components are around a few hundred kelvins. The original definitions of the A and W subtypes were compared with the customarily used methods, which rely on the shape or photometric solutions of the light curves. The latter two methods are not always reliable; therefore, the radial velocity analysis is strongly recommended. Through a collection of all available K-type contact binaries with both photometric and spectroscopic measurements, it is found that almost all of them are W-subtype systems, except for a few objects that have nearly identical temperatures for binary components. This W-subtype phenomenon for K-type contact binaries should be further checked with more samples in the future. Finally, the physical parameters of the targets were determined with joint data analysis, and the multiplicity is discussed for these targets. Objects V384 Ser and RV CVn are confirmed to very likely be triple systems from comprehensive analysis, while V1038 Her is a candidate of a triple system based on photometric and spectroscopic solutions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Residual Stress Distribution in a Hydroformed Advanced High Strength Steel Component: Neutron Diffraction Measurements and Finite Element Simulations

Today’s automotive industry is witnessing increasing applications of advanced high strength steels (AHSS) combined with innovative manufacturing techniques to satisfy fuel economy requirements of stringent environmental regulations. The integration of AHSS in novel automotive structure design has introduced huge advantages in mass reduction while maintaining their structural performances, yet several concerns have been raised for this relatively new family of steels. One of those concerns is their potentially high springback after forming, which can lead to geometrical deviation of the final product from its designed geometry and cause difficulties during assembly. From the perspective of accurate prediction, control and compensation of springback, further understanding on the effect of residual stress in AHSS parts is urged. In this work, the residual stress distribution in a 980GEN3 steel part after hydroforming is investigated via experimental and numerical approaches. A non-destructive neutron diffraction technique is adopted to reveal the residual stress profiles across a 94-degree tube bending radius section of the hydroformed part. The finite element analysis (FEA) is also conducted to simulate the hydroforming and the subsequent unloading processes to predict the residual stress distribution within the same region. The correlation between experimental and simulation results is presented and the effectiveness of the FEA model for residual stress prediction is discussed. Findings in this study set the basis for springback analysis with improved accuracy and reliability.

Huang, Lu↗

DOE OSTI2017

Using depolarization to quantify ice nucleating particle concentrations: a new method

We have developed a new method to determine ice nucleating particle (INP) concentrations observed by the Texas A&M University continuous flow diffusion chamber (CFDC) under a wide range of operating conditions. In this study, we evaluate differences in particle optical properties detected by the Cloud and Aerosol Spectrometer with POLarization (CASPOL) to differentiate between ice crystals, droplets, and aerosols. The depolarization signal from the CASPOL instrument is used to determine the occurrence of water droplet breakthrough (WDBT) conditions in the CFDC. The standard procedure for determining INP concentration is to count all particles that have grown beyond a nominal size cutoff as ice crystals. During WDBT this procedure overestimates INP concentration, because large droplets are miscounted as ice crystals. Here we design a new analysis method based on depolarization ratio that can extend the range of operating conditions of the CFDC. The method agrees reasonably well with the traditional method under non-WDBT conditions with a mean percent error of ±32.1 %. Additionally, a comparison with the Colorado State University CFDC shows that the new analysis method can be used reliably during WDBT conditions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

MODELING AND PARAMETRIC STUDY OF END-GAS AUTOIGNITION TO ALLOW THE REALIZATION OF ULTRA-LOW EMISSIONS, HIGH-EFFICIENCY HEAVY-DUTY SPARK-IGNITED NATURAL GAS ENGINES

Engine knock and misfire are barriers to pathways leading to high-efficiency Spark-Ignited (SI) Natural Gas (NG) engines. The general tendency to knock is highly dependent on engine operating conditions and the fuel reactivity. The problem is further complicated by the low emission limits and the wide range of chemical reactivity in pipeline-quality natural gas. Depending on the region and the source of the natural gas, its reactivity, described by its Methane Number (MN), which is analogous to the Octane Number for liquid SI fuels, can span from 65 to 95. In order to realize diesel-like efficiencies, SI NG engines must be designed to operate at high Brake Mean Effective Pressures (BMEP), near or beyond knock limits, over a wide range of fuel reactivity. This requires a deep understanding of the combustion-engine interactions pertaining to flame propagation and End-Gas Autoignition (EGAI), i.e., the autoignition of the unburned gas (end gas) ahead of the flame front. However, EGAI, if controlled, provides an opportunity to increase SI NG engine efficiency by increasing the combustion rate and the total fraction of burned fuel, mitigating the effects of the slow flame speeds characteristic of natural gas fuels, which generally reduce BMEP and increase unburned hydrocarbon emissions. For this reason, to realize diesel-like efficiencies and ultra-low emissions on SI NG engines, this work proposes the study of the main parameters influencing the modeling and prediction of NG EGAI to allow for its control. In this work, a novel EGAI detection and onset determination method was developed to reliably quantify EGAI for data analysis and engine control. The new method allowed the prediction of EGAI on SI NG engines without the need to use engine- and operating-condition-dependent thresholds and reduced the error in quantifying the fraction of the total energy released by the EGAI event by up to 40%pts. One- and three-dimensional engine models were then developed to study the engine/fuel interactions that lead to NG EGAI and its performance benefits. These models, although having decent agreement with experimental data, showed the need to account for NOx chemistry when predicting NG EGAI due to a consistently later prediction of the EGAI onset (~1.65 crank-angle degrees) and thus, a new reduced chemical mechanism for real NG fuels was developed containing NOx chemistry. The new reduced mechanism improved the EGAI onset prediction agreement to within ±0.5 crank-angle degrees and decreased simulation time during combustion by nearly 50% when using the further reduced AREIS50NOx chemical mechanism. These models were then used to study the role of NG composition on EGAI, evaluate the engine/fuel interactions leading to NG EGAI, and perform engine optimization while leveraging EGAI to increase thermal efficiency. Piston design optimization combined with a Controlled EGAI (C-EGAI) combustion mode allowed a Heavy-Duty (HD) SI NG engine to operate at diesel-like efficiencies, i.e., Brake Thermal Efficiency (BTE) ≥44%. Experimental and modeling data analysis revealed that earlier and faster heat release increases combustion efficiency by an average of 1%pts, increases work transferred to the piston resulting in a decrease in exhaust losses by 50% depending on the engine operating condition while slightly increasing heat losses. Finally, the simulation results revealed an opportunity to further enhance the BTE (up to 50%) by enabling C-EGAI combustion at leaner conditions, λ=1.4-1.6.

Bestel, Diego Bernardi↗

DOE OSTI2025

Precision Measurement of the Neutron Magnetic Form Factor via the Ratio Method at Jefferson Lab Hall A

Protons and neutrons, collectively known as nucleons, are composed of quarks and gluons. The Sachs electromagnetic form factors encode information about the spatial distributions of charge and magnetization in the nucleon, particularly at low momentum transfer. In particular, the neutron magnetic form factor (GMn) provides crucial information about the distribution of magnetization inside the neutron and helps constrain theoretical models of nucleon structure. Quasi-elastic electron scattering from deuterium was measured up to Q^2=13.5 GeV^2 using the Super BigBite Spectrometer in Hall A at Jefferson Lab. In this work, the neutron magnetic form factor GMn was extracted at Q^2 = 3.0 GeV^2 and Q^2=4.5 GeV^2 using the Ratio Method. These results represent a subset of the full dataset collected in this experiment, which extended to significantly higher Q^2. The extracted GMn values agree with the existing global fit within approximately two standard deviations at Q^2=3.0 and show excellent agreement at Q^2=4.5. The measurements achieved systematic uncertainties of about 2% and statistical uncertainties below 0.5%, among the most precise determinations of GMn at these kinematics. These results demonstrate the robustness of the experimental technique and provide an important validation point for future extractions at higher Q^2, where data remain scarce. In addition, the GRINCH heavy gas Cherenkov detector—a key component of the experimental apparatus—was commissioned and achieved an electron detection efficiency of approximately 97%, supporting reliable particle identification. Together, the analysis presented here advances both our understanding of nucleon structure and the validation of the experimental methods and instrumentation used to access it.

Satnik, Maria [College of William and Mary, Willia↗