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At least 1,711 records · Page 95

A solvable problem in statistical mechanics: The dipole-type Hamiltonian mean field model

The present study documents a type of mean field approximation inspired by the dipole interaction model, which is analytically solved in the canonical and microcanonical ensembles. The current calculations were derived from the Hamiltonian mean field model developments. After describing the canonical partition function, the free and internal energies, magnetization, and specific heat are derived and graphically depicted. In the microcanonical ensemble, the entropy is calculated as well as other thermodynamic properties. The system shows a second-order phase transition emphasizing that both methods coincide, which is only valid only in equilibrium. In addition, the current model represents a nonsymmetric Hamiltonian mean field model that shows a phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Sparse chronology strategy for integrating seasonal energy storage in capacity expansion models

Here, this study develops the sparse chronology method to enhance the representative period framework in capacity expansion models, enabling the effective integration of long-duration energy storage modeling. Traditional representative period methods cannot capture the state of charge of seasonal energy storage systems because they do not establish effective inter-day linkages to connect the state of charge between periods. The sparse chronology approach addresses this limitation by establishing inter-day linkages that allow state of charge to shift inter-seasonally. At the same time, it groups identical representative days into partitions, applying constraints sparsely and implicitly to reduce computational load further. Validation results demonstrate that this method successfully simulates long-duration energy storage patterns, achieving close alignment with a continuous yearly benchmark model, with seasonal trends and state of charge cycles clearly represented. The computational load analysis reveals that the sparse chronology method efficiently applies constraints on maximum and minimum state of charge limits within the representative day framework, eliminating the need for detailed constraints on each individual day. By partitioning representative days and constraining only the start and end of each partition, the method significantly decreases computational requirements. Simulation results show that sparse chronology closely approximates the continuous yearly method's accuracy, even with as few as 20 representative days, achieving correlation values with the benchmark of nearly 0.9 in state of charge plots. Furthermore, it maintains computational efficiency, requiring only 4 % of the solver time compared to the continuous yearly method with 20 representative days. This approach allows capacity expansion models to incorporate long-duration energy storage with high temporal, spatial, and technological resolution, enabling more detailed modeling for large-scale power systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R{sup 2} = 0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q{sup 2}{sub ext} = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. - Highlights: • It was compiled the largest publicly-available skin permeability dataset. • Predictive QSAR models were developed for skin permeability. • No concordance between skin sensitization and skin permeability has been found. • Structural rules for optimizing sensitization and penetration were established.

60 APPLIED LIFE SCIENCES↗

Comparing two correlated C indices with right‐censored survival outcome: a one‐shot nonparametric approach

The area under the receiver operating characteristic curve is often used as a summary index of the diagnostic ability in evaluating biomarkers when the clinical outcome (truth) is binary. When the clinical outcome is right‐censored survival time, the C index, motivated as an extension of area under the receiver operating characteristic curve, has been proposed by Harrell as a measure of concordance between a predictive biomarker and the right‐censored survival outcome. In this work, we investigate methods for statistical comparison of two diagnostic or predictive systems, of which they could either be two biomarkers or two fixed algorithms, in terms of their C indices. We adopt a U ‐statistics‐based C estimator that is asymptotically normal and develop a nonparametric analytical approach to estimate the variance of the C estimator and the covariance of two C estimators. A z ‐score test is then constructed to compare the two C indices. We validate our one‐shot nonparametric method via simulation studies in terms of the type I error rate and power. We also compare our one‐shot method with resampling methods including the jackknife and the bootstrap. Simulation results show that the proposed one‐shot method provides almost unbiased variance estimations and has satisfactory type I error control and power. Finally, we illustrate the use of the proposed method with an example from the Framingham Heart Study. Copyright © 2014 John Wiley & Sons, Ltd.

Kang, Le↗

Modeling and control of cascaded bridgeless multilevel rectifier under unbalanced load conditions

The goal of this project is to model and control a novel unidirectional cascaded multilevel bridgeless rectifier as an active front end in medium and high voltage applications. This topology has many advantages over a conventional cascaded H-bridge rectifier, such as lower implementation cost, higher reliability, and greater flexibility with similar power quality. The complete design process of the proposed converter is developed step by step in order to meet all the desired objectives. The steady-state mathematical model is used to develop a method for the voltage balancing of dc cells. Power factor analysis is discussed to mathematically derive requirements for the number of partially controlled and fully controlled H-bridges in the proposed H-bridge converter. Power loss, efficiency, and cost comparison studies between the traditional cascaded H-Bridge converter and the proposed bridgeless converter demonstrate the advantages. After exploring various well-established control methods, a novel control strategy is proposed to achieve dc voltage balancing, fast and robust grid synchronization, power factor correction, and elimination of zero crossing current distortion under both balanced and unbalanced load conditions. The converter can also be used for reactive power compensation in a grid tied power system if a sufficient number of fully controlled H-bridge modules are included. Processor-In-the-Loop (PIL) simulation has been the utilized to validate the performance of discrete control structure. Simulation and experimental results validate the models and control method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Electron density distribution and disordered crystal structure of 15R-SiAlON, SiAl{sub 4}O{sub 2}N{sub 4}

The crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} was characterized by laboratory X-ray powder diffraction (CuKα{sub 1}). The title compound is trigonal with space group R3-bar m. The hexagonal unit-cell dimensions (Z=3) are a=0.301332(3) nm, c=4.18616(4) nm and V=0.3291825(5) nm{sup 3}. The initial structural model was successfully derived by the charge-flipping method and further refined by the Rietveld method. The final structural model showed the positional disordering of one of the three (Si,Al) sites. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The reliability indices calculated from the MPF were R{sub wp}=5.05%, S (=R{sub wp}/R{sub e})=1.21, R{sub p}=3.77%, R{sub B}=1.29% and R{sub F}=1.01%. The disordered crystal structure was successfully described by overlapping three types of domains with ordered atom arrangements. The distribution of atomic positions in one of the three types of domains can be achieved in the space group R3-bar m. The atom arrangements in the other two types of domains are noncentrosymmetrical with the space group R3m. These two structural configurations are related by the pseudo-symmetry inversion. -- Graphical abstract: A bird's eye view of electron densities up to 75.3% (0.133 nm{sup −3}) of the maximum on the plane parallel to (110) with the corresponding atomic arrangements of SiAl{sub 4}O{sub 2}N{sub 4}. Highlights: • Crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • The maximum-entropy method-based pattern fitting method is used to confirm the validity of the model. • The disordered structure is described by overlapping three types of domains with ordered atom arrangements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulation of sharp interface multi-material flows involving an arbitrary number of components through an extended five-equation model

In this paper, we present an anti-diffusive method dedicated to the simulation of interface flows on Cartesian grids involving an arbitrary number m of compressible components. Our work is two-fold: first, we introduce a m-component flow model that generalizes a classic two material five-equation model. In that way, interfaces are localized using color function discontinuities and a pressure equilibrium closure law is used to complete this new model. The resulting model is demonstrated to be hyperbolic under simple assumptions and consistent. Second, we present a discretization strategy for this model relying on a Lagrange–Remap scheme. Here, the projection step involves an anti-dissipative mechanism allowing to prevent numerical diffusion of the material interfaces. The proposed solver is built ensuring consistency and stability properties but also that the sum of the color functions remains equal to one. The resulting scheme is first order accurate and conservative for the mass, momentum, energy and partial masses. Furthermore, the obtained discretization preserves Riemann invariants like pressure and velocity at the interfaces. Finally, validation computations of this numerical method are performed on several tests in one and two dimensions. The accuracy of the method is also compared to results obtained with the upwind Lagrange–Remap scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Electron density distribution and disordered crystal structure of 8H-SiAlON, Si{sub 3−x}Al{sub 1+x}O{sub x}N{sub 5−x} (x∼2.2)

The 8H-SiAlON crystal with general formula Si{sub 3−x}Al{sub 1+x}O{sub x}N{sub 5−x} was characterized using laboratory X-ray powder diffraction (CuKα{sub 1}), transmission electron microscopy and energy dispersive X-ray spectroscopy. The [Si: Al] molar ratios were determined to be [0.21(1): 0.79(1)], corresponding to x=2.2(1). The Si{sub 0.8(1)}Al{sub 3.2(1)}O{sub 2.2(1)}N{sub 2.8(1)} compound is hexagonal with space group P6{sub 3}/mmc (Z=2). The unit-cell dimensions are a=0.298877(8) nm, c=2.30872(5) nm and V=0.178602(8) nm{sup 3}. The initial structural model was successfully derived by the charge-flipping method and further refined by the Rietveld method. The final structural model showed the positional disordering of two of the three (Si,Al) sites. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The reliability indices calculated from the MPF were R{sub wp}=4.74%, S (=R{sub wp}/R{sub e})=1.30, R{sub p}=3.40%, R{sub B}=1.04% and R{sub F}=0.74%. The disordered crystal structure was successfully described by overlapping four types of domains with ordered atom arrangements. The distribution of atomic positions in each of the domains can be achieved in the space group P6{sub 3}mc. Two of the four types of domains are related by a pseudo-symmetry inversion, and the two remaining domains also have each other the inversion pseudo-symmetry. - Graphical abstract: Bird's eye view of electron densities up to 49.3% (0.071 nm{sup −3}) of the maximum on the plane parallel to (110) with the corresponding atomic arrangements of Si{sub 0.8}Al{sub 3.2}O{sub 2.2}N{sub 2.8}. - Highlights: • Crystal structure of Si{sub 0.8}Al{sub 3.2}O{sub 2.2}N{sub 2.8} is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • The maximum-entropy method-based pattern fitting method is used to confirm the validity of the model. • The disordered structure is described by overlapping four types of domains with ordered atom arrangements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electron density distribution and crystal structure of 27R-AlON, Al{sub 9}O{sub 3}N{sub 7}

The crystal structure of Al{sub 9}O{sub 3}N{sub 7} was characterized by laboratory X-ray powder diffraction (CuKα{sub 1}). The title compound is trigonal with space group R3-bar m (centrosymmetric). The hexagonal unit-cell dimensions (Z=3) are a=0.30656(2) nm, c=7.2008(3) nm and V=0.58605(5) nm{sup 3}. The initial structural model was derived by the powder charge-flipping method and subsequently refined by the Rietveld method. The final structural model showed the positional disordering of two of the five types of Al sites. The maximum-entropy method-based pattern fitting method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensity partitioning was minimized. The disordered crystal structure was successfully described by overlapping five types of domains with ordered atom arrangements. The distribution of atomic positions in one of the five types of domains can be achieved in the space group R3{sup ¯}m. The atom arrangements in the four other domains are noncentrosymmetric with the space group R3m. Two of the four types of domains are related by a pseudo-symmetry inversion, and the two remaining domains also have each other the inversion pseudo-symmetry. The very similar domain structure has been also reported for 21R-AlON (Al{sub 7}O{sub 3}N{sub 5}) in our previous study. - Graphical abstract: A bird’s eye view of electron densities up to 50% (0.074 nm{sup −3}) of the maximum on the plane parallel to (110) with the corresponding atomic arrangements of Al{sub 9}O{sub 3}N{sub 7}. Highlights: • Crystal structure of Al{sub 9}O{sub 3}N{sub 7} is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • The maximum-entropy method-based pattern fitting method is used to confirm the validity of the model. • The disordered structure is described by overlapping five types of domains with ordered atom arrangements.

36 MATERIALS SCIENCE↗

Validation of Spectra and Phase in Sub-1 cm-1 Resolution Sum-Frequency Generation Vibrational Spectroscopy through Internal Heterodyne Phase-Resolved Measurement

Reliably determination of the spectral features and their phases in sum-frequency generation vibrational spectroscopy (SFG-VS) for surfaces with closely overlapping peaks has been a standing issue. Here we present two approaches towards resolving such issue. The first utilizes the high resolution and accurate lineshape from the recently developed sub-wavenumber high resolution broadband SFG-VS (HR-BB-SFG-VS), from which the detail spectral parameters, including relative spectral phases, of overlapping peaks can be determined through reliable spectral fitting. These results are further validated by using the second method that utilizes the azimuthal angle phase dependence of the z-cut α-quartz crystal, a common phase standard, through the spectral interference between the SFG fields of the quartz surface, as the internal phase reference, and the adsorbed molecular layer. Even though this approach is limited to molecular layers that can be transferred or deposited onto the quartz surface, it is simple and straightforward, as it requires only an internal phase standard with a single measurement that is free of phase drifts. More importantly, it provides unambiguous SFG spectral phase information of such surfaces. Using this method, the absolute phase of the molecular susceptibility tensors of the CH3, CH2 and chiral C-H groups in different Langmuir-Blodgett (LB) molecular monolayers and drop-cast peptide films are determined. These two approaches are fully consistent with and complement to each other, making both easily applicable tools in SFG-VS studies. More importantly, as the HR-BB-SFG-VS technique can be easily applied to various surfaces and interfaces, such validation of the spectral and phase information from HR-BB-SFG-VS measurement demonstrates it as one most promising tool for interrogating the detailed structure and interactions of complex molecular interfaces.

Environmental Molecular Sciences Laboratory↗

Advanced Test Reactor Core Modeling Update Project: Annual Report for Fiscal Year 2014

Legacy computational reactor physics software tools and protocols currently used for support of Advanced Test Reactor (ATR) core fuel management and safety assurance, and to some extent, experiment management, are inconsistent with the state of modern nuclear engineering practice, and are difficult, if not impossible, to verify and validate (V&V) according to modern standards. Furthermore, the legacy staff knowledge required for effective application of these tools and protocols from the 1960s and 1970s is rapidly being lost due to staff turnover and retirements. In late 2009, the Idaho National Laboratory (INL) initiated a focused effort, the ATR Core Modeling Update Project, to address this situation through the introduction of modern high-fidelity transport theory based computational software and models to replace the legacy methods, with appropriate verification and validation (V&V) protocols according to applicable national standards. The project has now completed its fifth, and last, full year of development activity, and has entered an accelerated deployment phase that is expected to run through 2015.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

OECD/NEA EGMPEBV Activities in Multi-Physics Verification and Validation

The Expert Group on Multi-Physics Experimental Data, Benchmarks and Validation (EGMPEBV) was established in 2014 by the Nuclear Energy Agency (NEA) at the Organization for Economic Co-operation and Development (OECD) to establish processes for certification of experimental data and development of benchmark models for validation of Multi-Physics (MP) Modeling and Simulation (M and S) computational systems. The aim of the group is to provide member countries with guidelines and recommendations for validating and improving their novel multi-physics simulations, and with an access to key experimental data. To be used to their full potential, these novel tools will require a more complex suite of validation experiments due to the multiple energy, spatial and temporal scales, as well as the number of physical phenomena being simulated. They will also require accurate measurements of all terms, including coupling terms representing the feedback effects, in situations where the appropriate experimental techniques and facilities might not exist today. However, the ability to conduct validation experiments has for certain applications progressed at a slower pace than for computational methods, or in some cases it has significantly regressed (through shutdown of facilities, or through retirement of experts). In addition, as modelling capabilities are reaching deeper levels in single physics phenomena and in coupled behaviors, appropriate experimental techniques may not yet exist. Validation of multiple physics models requires a wide variety of experimental data, which emphasizes the importance of maximizing the use of historically accumulated data to avoid the significant cost of performing similar experiments today. Moreover, the pedigree and quality of this data as it pertains to modern day simulation methods may be insufficient for rigorous validation of high fidelity modeling and simulation tools. Thus, these data can often exhibit limitations including a lack of measurement accuracy or a lack of knowledge of the measurement uncertainty in the experimental techniques; an absence of measurements for some critical parameters; an obscuring of relationships between individual physics phenomena owing to the output data resolution; or simply an inability to allow for a detailed reinterpretation of the experiments based on the documented information. The organization of the EGMPEBV relies on three Task Forces, focused on 1) Experimental Data Qualification and Benchmark Evaluation; 2) Methods and Standards, and 3) Specific Applications. Task Force 1 is focused on providing better and more accurate experimental datasets, which support validation of high-fidelity multi-physics modelling and simulation (M and S) tools. At the same time it has to consider the incompleteness of past experimental data sets (in terms of data, documentation, or uncertainties) and with the limited number of available multi-physics experimental facilities. Task Force 2 is designed to develop validation methods and guidelines, and uncertainty qualification for the new family of multi-physics, multi-scale codes in the context of emerging demands such as longer fuel cycles and power uprate. Task Force 3 is focused on applications of validation experiments and has the objective to organize multi-physics M and S benchmarks involving validation experiments.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations

We propose a novel smoothed particle hydrodynamics (SPH) discretization of the fully coupled Landau-Lifshitz-Navier-Stokes (LLNS) and stochastic advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and the self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations is found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study formation of the so-called “giant fluctuations” of the front between light and heavy fluids with and without gravity, where the light fluid lies on the top of the heavy fluid. We find that the power spectra of the simulated concentration field are in good agreement with the experiments and analytical solutions. In the absence of gravity, the power spectra decay as the power −4 of the wavenumber—except for small wavenumbers that diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations, resulting in much weaker dependence of the power spectra on the wavenumber. Finally, the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlaying a light fluid. The front dynamics is shown to agree well with the analytical solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spatio-Temporal Characterization of Synchrophasor Data Against Spoofing Attacks in Smart Grids

“Source ID Mix” has emerged as a new type of highly deceiving attack which can alter the source information of synchrophasor data measured by multiple phasor measurement units, thereby paralyzing many wide-area measurement systems applications. To address such sophisticated cyber attacks, we have exploited the spatio-temporal characteristics of synchrophasor data for authenticating measurements’ source information. Specifically, the source authentication is performed when the measurements are subjected to three types of spoofing attacks. Some practical difficulties in applying the proposed method on real-time authentication caused by insufficient measurement data have also been solved. Experimental results with real synchrophasor measurements have validated the effectiveness of the proposed method in detecting such complicated data spoofing and improving power systems’ cyber security.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Materials and Methods for Streamlined Laboratory Analysis of Environmental Samples, FY 2016 Report

The International Atomic Energy Agency (IAEA) relies upon laboratory analysis of environmental samples (typically referred to as “swipes”) collected during on-site inspections of safeguarded facilities to support the detection and deterrence of undeclared activities. Unfortunately, chemical processing and assay of the samples is slow and expensive. A rapid, effective, and simple extraction process and analysis method is needed to provide certified results with improved timeliness at reduced costs (principally in the form of reduced labor), while maintaining or improving sensitivity and efficacy. To address these safeguard needs the Pacific Northwest National Laboratory (PNNL) explored and demonstrated improved methods for environmental sample (ES) analysis. Improvements for both bulk and particle analysis were explored. To facilitate continuity and adoption, the new sampling materials and processing methods will be compatible with existing IAEA protocols for ES analysis. PNNL collaborated with Oak Ridge National Laboratory (ORNL), which performed independent validation of the new bulk analysis methods and compared performance to traditional IAEA’s Network of Analytical Laboratories (NWAL) protocol. ORNL efforts are reported separately. This report describes PNNL’s FY 2016 progress, which was focused on analytical application supporting environmental monitoring of uranium enrichment plants and nuclear fuel processing. In the future the technology could be applied to other safeguard applications and analytes related to fuel manufacturing, reprocessing, etc. PNNL’s FY 2016 efforts were broken into two tasks and a summary of progress, accomplishments and highlights are provided below. Principal progress and accomplishments on Task 1, Optimize Materials and Methods for ICP-MS Environmental Sample Analysis, are listed below. • Completed initial procedure for rapid uranium extraction from ES swipes based upon carbonate-peroxide chemistry (delivered to ORNL for evaluation). • Explored improvements to carbonate-peroxide rapid uranium extraction chemistry. • Evaluated new sampling materials and methods (in collaboration with ORNL). • Demonstrated successful ES extractions from standard and novel swipes for a wide range uranium compounds of interest including UO 2 F 2 and UO 2 (NO 3 ) 2 , U 3 O 8 and uranium ore concentrate. • Completed initial discussions with commercial suppliers of PTFE swipe materials. • Submitted one manuscript for publication. Two additional drafts are being prepared. Principal progress and accomplishments on Task 2, Optimize Materials and Methods for Direct SIMS Environmental Sample Analysis, are listed below. • Designed a SIMS swipe sample holder that retrofits into existing equipment and provides simple, effective, and rapid mounting of ES samples for direct assay while enabling automation and laboratory integration. • Identified preferred conductive sampling materials with better performance characteristics. • Ran samples on the new PNNL NWAL equivalent Cameca 1280 SIMS system. • Obtained excellent agreement between isotopic ratios for certified materials and direct SIMS assay of very low levels of LEU and HEU UO 2 F 2 particles on carbon fiber sampling material. Sample activities range from 1 to 500 CPM (uranium mass on sample is dependent upon specific isotope ratio but is frequently in the subnanogram range). • Found that the presence of the UF molecular ions, as measured by SIMS, provides chemical information about the particle that is separate from the uranium isotopics and strongly suggests that those particles originated from an UF6 enrichment activity. • Submitted one manuscript for publication. Another manuscript is in preparation.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Randomized Federated Learning Methods for Nonsmooth, Nonconvex, and Hierarchical Optimization (Final Technical Report)

This final technical report summarizes the outcomes of a DOE-funded project on federated scientific machine learning (FL) under nonsmooth, nonconvex, and hierarchical optimization settings. The project develops new mathematical models, algorithms, and theoretical guarantees for decentralized stochastic, bilevel, and minimax optimization problems arising in DOE mission-relevant applications. A unified framework of randomized and zeroth-order federated optimization methods is introduced, providing provable convergence, communication efficiency, and sample-complexity guarantees. The report documents algorithmic design, theoretical analysis, and empirical validation of the proposed federated learning methods. The project also contributes to workforce development through graduate training and dissemination of results via publications and seminars.

97 MATHEMATICS AND COMPUTING↗

SU-E-I-17: Comparison of Two Novel Algorithms for the Modulation Transfer Function of CT Using a Simple Cylindrical Phantom

Purpose: To compare and analyze two novel algorithms for the assessment of modulation transfer functions (MTFs) of computed tomography (CT) systems using a simple acrylic cylindrical phantom Method and Materials: Images of the acrylic cylindrical phantom were acquired by a GE LightSpeed 16 RT (GE Healthcare, Milwaukee, WI) using 120 kVp, 330 mA, 2.5 mm slice thickness, 10 cm field-of view (FOV), four reconstruction kernels (e.g. standard, soft, detail, bone, and lung). Two different algorithms were used to analyze images for MTF assessment. First, Richard et al. suggested a task-based MTF assessment method through an edge spread function (ESF) which described pixel intensities as a function of distance from the center. The MTF was obtained as the absolute value of Fourier transform of the differentiated ESF. Second, Ohkubo et al. devised an effective method to determine the point spread function (PSF) of CT system accompanied with verification. The line spread function (LSF), which was the one-dimensional integration of the PSF, was used to obtain the MTF. We validated the reliability of two above-mentioned methods through the comparison with a conventional method using a thin tungsten wire phantom. Results: The measured MTFs by two methods were mostly similar each other for standard, soft, and detail kernels. In 0.6 lp/mm, the MTF difference between two methods were 0.012(standard), 0.004(soft), and 0.037(detail). They also coincided with the MTF by the conventional method well. However, there were considerable distinctions for bone and lung kernels containing edge enhancement that might cause undershoots near the peak of the LSF. Conclusions: We compared two novel methods to assess task-based MTFs for clinical CT systems especially using a simple acrylic cylindrical phantom with high-convenience and low-cost, and validated them against a conventional method. This work can provide a practical solution to users for the quality assurance of CT.

60 APPLIED LIFE SCIENCES↗

Quantifying Transient Uncertainty in the BEAVRS Benchmark Using Time Series Analysis Methods

Advances in computation have brought about significant improvements in creating fast-running high-fidelity simulations of nuclear cores. The BEAVRS benchmark is a highly-detailed PWR specification with two cycles of measured operational data used to validate high-fidelity core analysis methods. This PWR depletion benchmark captures the fine details of the LWR fuel assemblies, burnable absorbers, in-core fission detectors, core loading and shuffling patterns. Specifically, 58 of the 193 assemblies contain in-core detectors with measurements taken over 61 axial positions every month. These detectors are U-235 fission chambers with slightly varying mass of U-235. The collected signals are normalized on a given assembly permitting full core comparisons. The fuel layout for cycle 1 and instrument tube locations for the reactor are given in figures 1 and 2 respectively. Through a series of data processing and comparisons, it was shown that axially integrated radial maps of reaction rates were in close agreement between provided detector data and calculated data. More recently, the focus of the BEAVRS project has been on quantifying uncertainty to further assess the validity of aforementioned results. A close investigation of sources of error shows that uncertainties from operational nuclear data arise primarily from data measurements and processing. While the errors in axial realignment and interpolation seem significant, these sources affect only a small subset of data points near grid spacers and do not persist throughout the entire core. Instead, measurement uncertainty from detector count rates and radial integration dominate the uncertainty in measured data are determined as the most significant sources of error. This uncertainty analysis treated each given burnup step as independent of comparable data at neighboring burnup steps. More recent work has been targeted at understanding how reaction rates vary over time, in order to determine whether calculated reaction rates follow any observable trends. This abstract hones in on transient uncertainty quantification, in order to compare observed data against models for transient behavior. The first section of the paper uses linear regression tools to fit operational data, while the latter portion of the paper explores more complex simulation tools to fit operational data. Ultimately, the BEAVRS benchmark aims to serve as a true non-proprietary international benchmark for the validation of high-fidelity tools. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗