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DOE OSTI2018

HTTR 3 D Cross Section Generation with Serpent and MAMMOTH

The High Temperature Test Reactor (HTTR) is a graphite moderated thermal reactor with a nominal power output of 30 MWth. The purpose of this work is to prepare a set of neutron cross sections for use in the transient analyses of three Loss of Forced Cooling (LOFC) events planned for this reactor. The cross sections are generated with the Serpent 2 3 D Monte Carlo code to include the axial heterogeneity and the strong axial coupling of this core. The approach yields good agreement of results when compared to previously used 2 D lattice models, which require a fine spatial discretization and, surprisingly, comes at a higher computational cost. In addition, the temperature distribution must be considered to obtain reasonable cross sections and the axial leakage component dominates the spectral effects in the core. Consequently, a temperature model as a function of the fuel and moderator temperatures is adopted, and the core is depleted to 390 effective full-power days (EFPDs). A full tabulation of cross sections is prepared at this burnup point for a variety of fuel and moderator temperatures. Next, the multiphysics reactor application MAMMOTH is used to evaluate the quality of these cross sections using a diffusion solver. As expected, the homogenization error in the cross sections is significant and the Super Homogenization (SPH) correction from MAMMOTH is necessary to preserve key reaction rates. The SPH corrected MAMMOTH results are in excellent agreement with the Serpent results and reproduce both the reference power profile and temperature coefficients at each tabulation point. This fact confirms the accuracy of the SPH corrected cross sections and demonstrates the maturity of using Serpent 2 and MAMMOTH for 3 D cross section generation, even for reactors as complex as the HTTR. Finally, the authors recommend that the cross sections should be parametrized with the local burnup and that a full core burnup calculation with coupled thermal fluids would provide a better estimate of the initial condition for any subsequent transient analysis. Unfortunately, this was not within the scope of this work, and direct analysis with these tabulations should be considered as a first order approximation, at best.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

GPS Measurements of Precipitable Water Vapor Can Improve Survey Calibration: A Demonstration from KPNO and the Mayall z -band Legacy Survey

Dual-band Global Positioning Satellite (GPS) measurements of precipitable water vapor (PWV) at the Kitt Peak National Observatory predict the overall per-image sensitivity of the Mayall z-band Legacy Survey (MzLS). The per-image variation in the brightness of individual stars is strongly correlated with the measured PWV and the color of the star. Synthetic stellar spectra through TAPAS transmission models successfully predict the observed PWV-induced photometric variation. We find that PWV absorption can be well approximated by a linear relationship with (airmass × PWV) 0.6 and present an update on the traditional treatment in the literature. The MzLS zero-point sensitivity in electrons s –1 varies with a normalized-mean absolute deviation of 61 mmag. PWV variation accounts 23 mmag of this zero-point variation. The MzLS per-image absolute sensitivity decreases by 40 mmag per effective mm of PWV. The overall gray offset portion of this variation is corrected by the calibration to a reference catalog. But the relative calibration error between blue (r – z < 0.5 mag) versus red (1.2 mag < r – z) stars increases by 0.3–2 mmag per effective mm of PWV. We argue that GPS systems provide more precise PWV measurements than using differential measurements of stars of different colors and recommend that observatories install dual-band GPS as a low-maintenance, low-cost, auxiliary calibration system. We extend our results of the need for well-calibrated PWV measurements by presenting the calculations of the PWV photometric impact on three science cases of interest: stellar photometry, supernova cosmology, and quasar identification and variability.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Biogenic Aerosols—Effects on Clouds and Climate: Snowfall Experiment Field Campaign Report

The snowfall measurement campaign took place during deployment of the U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) Climate Research Facility second ARM Mobile Facility (AMF2) in Finland. The campaign focused on understanding snowfall microphysics and characterizing performance of surface-based snowfall measurement instruments. This was achieved by combining triple frequency (X, Ka, W-band) radar observations of vertical structure of the precipitation, microwave radiometer observations of liquid water path (LWP), and lidar measurements of supercooled water layers with surface-based observations of snowfall rate and particle size distributions. To facilitate accurate surface measurements of snowfall properties, a double-fence intercomparison reference wind protection for the weighing precipitation gauge and two-dimensional (2D)-video disdrometer was built on site. Due to the duplication of some instruments, namely the 2D-video disdrometer and the weighing gauge, we were able to characterize their measurement errors as a function of wind speed, thus aiming at providing a correction procedure for the other ARM sites.

snowfall microphysics, snow growth processes, prec↗

DOE OSTI2018

Chirped-probe-pulse femtosecond CARS thermometry in turbulent spray flames

This paper presents temperature measurements in turbulent dilute and dense spray flames using single-laser-shot chirped-probe-pulse femtosecond coherent anti-Stokes Raman spectroscopy (CPP-fs-CARS). This ultrafast technique, with a repetition rate of 5 kHz, is applied to the piloted Sydney Needle Spray Burner (SYNSBURN TM ). The burner system features air-blast atomization of liquid injected from a needle that can be translated within a co-flowing air stream. The pilot-stabilized spray flames can range between the two extremes of dense and dilute by physically translating the needle tip relative to the burner's exit plane. The CPP-fs-CARS set-up has achieved integration times of 3 picoseconds (ps) as well as spatial resolution of approximately 800 µm along beam propagation and 60 µm in the transverse dimension. Brief details of the technique, calibration, correction of interferences, and spectral fitting processes are presented along with estimates of the associated error. The measurements are compared against well-established, line Raman–Rayleigh data for temperature collected in a turbulent CH 4 /air jet diffusion flame, which is largely non-sooting. At peak gaseous flame temperatures of up to 2512 K, the relative accuracy and precision were 2.8% and ±3.4%, respectively. Measurements in turbulent spray flames are shown after applying the relevant corrections based on non-resonant background (NRB) behavior and camera saturation effects on the shape of the CARS signal spectrum. Preliminary mapping of the temperature fields demonstrates the wealth of information available in this dataset which will provide insights into the spatio-temporal structure of spray flames once relevant statistical analysis is applied.

42 ENGINEERING↗

DOE OSTI2021

Model correction and updating of a stochastic degradation model for failure prognostics of miter gates

Understanding the degradation of the quoin block is vital for failure prognostics in miter gates. Due to the complicated degradation mechanism, degradation models based on simplifications and assumptions cannot accurately describe the damage evolution. It is observed that small errors in a simplified degradation model can lead to a large discrepancy in the remaining useful life estimation attributed to error accumulation over time. Aiming to address this issue in failure prognostics, this paper presents a dynamic model correction framework for a simplified degradation model using strain measurements. In the proposed framework, a polynomial chaos expansion (PCE) model is employed to compensate the missing physics in a simplified stochastic degradation model. Here, a maximum likelihood estimation method is developed to estimate the uncertain parameters of the simplified physics-based degradation model along with the unknown PCE model parameters using strain measurements as the observables. The updated damage degradation model is then applied to failure prognostics of a miter gate. Results of a case study show that the proposed approach can effectively improve the accuracy of failure prognostics in miter gates.

42 ENGINEERING↗

DOE OSTI2018

Correction to: Clinical Quantification of Myocardial Blood Flow Using PET: Joint Position Paper of the SNMMI Cardiovascular Council and the ASNC

The above position statement originally published containing errors in the author metadata; specifically, the Expert Content Reviewers—Andrew Einstein, Raymond Russell and James R. Corbett—were tagged as full authors of the paper. The article metadata has now been corrected to remove Drs. Einstein, Russell and Corbett from the author line, and the PubMed record has been updated accordingly.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2017

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Numerical approximation of the Schrödinger equation with the electromagnetic field by the Hagedorn wave packets

In this paper, we approximate the semi-classical Schrödinger equation in the presence of electromagnetic field by the Hagedorn wave packets approach. By operator splitting, the Hamiltonian is divided into the modified part and the residual part. The modified Hamiltonian, which is the main new idea of this paper, is chosen by the fact that Hagedorn wave packets are localized both in space and momentum so that a crucial correction term is added to the truncated Hamiltonian, and is treated by evolving the parameters associated with the Hagedorn wave packets. The residual part is treated by a Galerkin approximation. We prove that, with the modified Hamiltonian only, the Hagedorn wave packets dynamics give the asymptotic solution with error O(ε{sup 1/2}), where ε is the scaled Planck constant. We also prove that, the Galerkin approximation for the residual Hamiltonian can reduce the approximation error to O(ε{sup k/2}), where k depends on the number of Hagedorn wave packets added to the dynamics. This approach is easy to implement, and can be naturally extended to the multidimensional cases. Unlike the high order Gaussian beam method, in which the non-constant cut-off function is necessary and some extra error is introduced, the Hagedorn wave packets approach gives a practical way to improve accuracy even when ε is not very small.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Nanometer flat blazed x-ray gratings using ion beam figure correction

With the development of nanometer accuracy stitching interferometry, ion beam figuring (IBF) of x-ray mirrors can now be achieved with unprecedented performance. However, the process of producing x-ray diffraction gratings on these surfaces may degrade the figure quality due to process errors introduced during the ruling of the grating grooves. To address this challenge, we have investigated the post-production correction of gratings using IBF, where stitching interferometry is used to provide in-process feedback. A concern with ion beam correction in this case is that ions will induce enough surface mobility of atoms to cause smoothing of the grating structure and degradation of diffraction efficiency. In this study we found however that it is possible to achieve a nanometer-level planarity of the global grating surface with IBF, while preserving the grating structure. The preservation was so good, that we could not detect a change in the diffraction efficiency after ion beam correction. This is of major importance in achieving ultra-high spectral resolution, and the preservation of brightness for coherent x-ray beams.

36 MATERIALS SCIENCE↗

DOE OSTI2015

A global potential energy surface and dipole moment surface for silane

A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level ab initio theory. The PES, CBS-F12{sup HL}, reproduces all four fundamental term values for {sup 28}SiH{sub 4} with sub-wavenumber accuracy, resulting in an overall root-mean-square error of 0.63 cm{sup −1}. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit, and incorporates a range of higher-level additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, and scalar relativistic effects. Systematic errors in computed intra-band rotational energy levels are reduced by empirically refining the equilibrium geometry. The resultant Si–H bond length is in excellent agreement with previous experimental and theoretical values. Vibrational transition moments, absolute line intensities of the ν{sub 3} band, and the infrared spectrum for {sup 28}SiH{sub 4} including states up to J = 20 and vibrational band origins up to 5000 cm{sup −1} are calculated and compared with available experimental results. The DMS tends to marginally overestimate the strength of line intensities. Despite this, band shape and structure across the spectrum are well reproduced and show good agreement with experiment. We thus recommend the PES and DMS for future use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

TU-F-18C-01: Breast Tissue Decomposition Using Spectral CT After Distortion Correction

Purpose: To investigate the feasibility of accurate breast tissue compositional characterization by using spectral-distortion-corrected dual energy images from a photon-counting spectral CT. Methods: Thirty eight postmortem breasts were imaged with a Cadmium-Zinc-Telluride (CZT)-based photon-counting spectral CT system at beam energy of 100 kVp. The energy-resolved detector sorted photons into low and high energy bins with a splitting energy of 42 keV. The estimated mean glandular dose (MGD) for each breast was approximately 2.0 mGy. Dual energy technique was used to decompose breast tissue into water, lipid, and protein contents. Two image-based methods were investigated to improve the accuracy of tissue compositional characterization. The first method simply limited the recorded spectra up to 90 keV. This reduced the pulse pile-up artifacts but it has some dose penalty. The second method corrected the spectral information of all measured photons by using a spectral distortion correction technique. Breasts were then chemically decomposed into their respective water, lipid, and protein contents, which was used as the reference standard. The accuracy of the tissue compositional measurement with spectral CT was evaluated by the root-mean-square (RMS) errors in percentage composition. Results: The errors in quantitative material decomposition were significantly reduced after the appropriate image processing methods. As compared to the chemical analysis as the reference standard, the averages of the RMS errors were estimated to be 15.5%, 3.3%, and 2.8% for the raw, energy-limited, and spectral-corrected images, respectively. Conclusion: Spectral CT can be used to accurately quantify the water, lipid, and protein contents in breast tissues by implementing a spectral distortion correction algorithm. The tissue compositional information can potentially improve the sensitivity and specificity for breast cancer diagnosis.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States

We show for a series of six small donor–acceptor dyads that the energy difference between non-charge transfer (non-CT) and charge transfer (CT) excited states, as well as the squares of the electronic couplings between these states, can be predicted from first-principles using variational orbital adapted configuration interaction singles (VOA-CIS) theory. VOA-CIS correctly predicts the observed experimental trends in these values and provides quantitative accuracy roughly on par with a modern long-range corrected density functional, ωB97X. Using VOA-CIS and ωB97X, the experimental energy difference between the non-CT and CT excited states is predicted with root mean squared errors of 0.22 eV and 0.21 eV, respectively. The square of the electronic coupling between these states is predicted with root mean squared errors of 0.08 eV 2 and 0.07 eV 2 , respectively. Here, orbital optimized CIS (OO-CIS) and CIS(D), two perturbative corrections to CIS, provide a significant correction to the errant relative energies predicted by CIS, but the correction is insufficient to recover the experimentally observed trend.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Inflationary spectra with inverse-volume corrections in loop quantum cosmology and their observational constraints from Planck 2015 data

We first derive the primordial power spectra, spectral indices and runnings of both scalar and tensor perturbations of a flat inflationary universe to the second-order approximations of the slow-roll parameters, in the framework of loop quantum cosmology with the inverse-volume quantum corrections. This represents an extension of our previous work in which the parameter σ was assumed to be an integer, where σ characterizes the quantum corrections and in general can take any of values from the range σ element of (0, 6]. Restricting to the first-order approximations of the slow-roll parameters, we find corrections to the results obtained previously in the literature, and point out the causes for such errors. To our best knowledge, these represent the most accurate calculations of scalar and tensor perturbations given so far in the literature. Then, fitting the perturbations to the recently released data by Planck (2015), we obtain the most severe constraints for various values of σ. Using these constraints as our referring point, we discuss whether these quantum gravitational corrections can lead to measurable signatures in the future cosmological observations. We show that, depending on the value of σ, the scale-dependent contributions to the relativistic inflationary spectra due to the inverse-volume corrections could be well within the range of the detectability of the forthcoming generations of experiments, such as the Stage IV experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Resilience Design Patterns: A Structured Approach to Resilience at Extreme Scale (V.2.0)

Reliability is a serious concern for future extreme-scale high-performance computing (HPC) systems. Projections based on the current generation of HPC systems and technology roadmaps suggest the prevalence of very high fault rates in future systems. The errors resulting from these faults will propagate and generate various kinds of failures, which may result in outcomes ranging from result corruptions to catastrophic application crashes. Therefore, the resilience challenge for extreme-scale HPC systems requires coordination between various hardware and software technologies that are capable of handling a broad set of fault models at accelerated fault rates. Also, due to practical limits on power consumption in future HPC systems, they are likely to embrace innovative architectures, increasing the levels of hardware and software complexities. Therefore, the techniques that seek to improve resilience must navigate the complex trade-off space between resilience and the overheads to power consumption and performance. While the HPC community has developed various resilience solutions, application-level techniques as well as system-based solutions, the solution space of HPC resilience techniques remains fragmented. There are no formal methods to integrate the various HPC resilience techniques into composite solutions, nor are there methods to holistically evaluate the adequacy and efficacy of such solutions in terms of their protection coverage, and their performance & power efficiency characteristics. Additionally, few implementations of current resilience solutions are portable to newer architectures and software environments that will be deployed on future systems. We developed a new structured approach to the management of HPC resilience using the concept of resilience-based design patterns. In general, a design pattern is a repeatable solution to a commonly occurring problem. We identified the well-known solutions that are commonly used to deal with faults, errors and failures in HPC systems. In the initial design patterns specification (version 1.0), we described the various solutions, which address specific problems in the design of resilient HPC environments, in the form of patterns. Each pattern describes a problem caused by a fault, error or failure event in an HPC environment, and then describes the core of the solution of the problem in such a way that this solution may be adapted to different systems and implemented at different layers of the system stack. The catalog of these resilience design patterns provides designers with a collection of design elements. To construct complete resilience solutions using combinations of various patterns, we defined a framework that enhances HPC designers' understanding of the important constraints and the opportunities for the design patterns to be implemented and deployed at various layers of the system stack. The design framework is also useful for establishing interfaces and mechanisms to coordinate flexible fault management across hardware and software components, as well as to consider the trade-off between performance, resilience, and power consumption when constructing a solution. The resilience design patterns specification version 1.1 included more detailed explanations of the pattern solutions, the context in which the patterns are applicable, and the implications for hardware or software design. It also provided several additional examples and detailed case studies to demonstrate the use of patterns to build realistic solutions. In version 1.2 of the specification document, we have improved the pattern descriptions, including graphical representations of the pattern components. These improvements are largely based on critical comments, feedback and suggestions received from pattern experts and readers of the previous versions of the specification. The pattern classification has been modified to further clarify the relationships between pattern categories. This version of the specification also introduces a pattern language for resilience design patterns. The pattern language presents the patterns in the catalog as a network, revealing the relations among the resilience patterns. The language provides designers with the means to explore alternative techniques for handling a specific fault model that may have different efficiency and complexity characteristics. Using the pattern language also enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack. The overall goal of this work is to provide hardware and software designers, as well as the users and operators of HPC systems, a systematic methodology for the design and evaluation of resilience technologies in HPC systems that keep scientific applications running to a correct solution in a timely and cost-efficient manner despite frequent faults, errors, and failures of various types. Version 2.0 expands the resilience design pattern classification and catalog to include self-stabilization patterns and reliability, availability and performance models for each structural pattern.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Resilience Design Patterns - A Structured Approach to Resilience at Extreme Scale (version 1.2)

We developed a new structured approach to the management of HPC resilience using the concept of resilience-based design patterns. In general, a design pattern is a repeatable solution to a commonly occurring problem. We identified the well-known solutions that are commonly used to deal with faults, errors and failures in HPC systems. In the initial design patterns specification (version 1.0), we described the various solutions, which address specific problems in the design of resilient HPC environments, in the form of patterns. Each pattern describes a problem caused by a fault, error or failure event in an HPC environment, and then describes the core of the solution of the problem in such a way that this solution may be adapted to different systems and implemented at different layers of the system stack. The catalog of these resilience design patterns provides designers with a collection of design elements. To construct complete resilience solutions using combinations of various patterns, we defined a framework that enhances HPC designers’ understanding of the important constraints and the opportunities for the design patterns to be implemented and deployed at various layers of the system stack. The design framework is also useful for establishing interfaces and mechanisms to coordinate flexible fault management across hardware and software components, as well as to consider the trade-off between performance, resilience, and power consumption when constructing a solution. The resilience design patterns specification version 1.1 included more detailed explanations of the pattern solutions, the context in which the patterns are applicable, and the implications for hardware or software design. It also provided several additional examples and detailed case studies to demonstrate the use of patterns to build realistic solutions. In this version 1.2 of the specification document, we have improved the pattern descriptions, including graphical representations of the pattern components. These improvements are largely based on critical comments, feedback and suggestions received from pattern experts and readers of the previous versions of the specification. The pattern classification has been modified to further clarify the relationships between pattern categories. This version of the specification also introduces a pattern language for resilience design patterns. The pattern language presents the patterns in the catalog as a network, revealing the relations among the resilience patterns. The language provides designers with the means to explore alternative techniques for handling a specific fault model that may have different effciency and complexity characteristics. Using the pattern language also enables the design and implementation of comprehensive resilience solutions as a set of interconnected resilience patterns that can be instantiated across layers of the system stack. The overall goal of this work is to provide hardware and software designers, as well as the users and operators of HPC systems, a systematic methodology for the design and evaluation of resilience technologies in HPC systems that keep scientific applications running to a correct solution in a timely and cost-effcient manner despite frequent faults, errors, and failures of various types.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Run 16, eIPM Summary

Three problems with the eIPMs were corrected during the 2015 summer shutdown. These involved ac coupling and 'negative profiles', detector 'dead zone' created by biasing, and gain control on ramp. With respect to Run 16, problems dealt with included gain depletion on horizontal MCP and rf pickup on profile signals; it was found that the MCP was severely damaged over part of the aperture. Various corrective measures were applied. Some results of these measured obtained during Run 16 are shown. At the end of Run 16 there was a three-day beam run to study polarized proton beams in the AGS. Attempts to minimize beam injection errors which increase emittance by using the eIPMs to measure the contribution of injection mismatch to the AGS output beam emittance are recounted. .

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Author Correction: Quantum pixel representations and compression for N-dimensional images

The original version of this Article contained errors in the Figure legends of Figure 5 and Figure 6. The legends of these Figures were inadvertently switched.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

Fast neutron leakage spectra of the EUCLID experiment

Special nuclear material in sub-critical and critical configurations measured in integral experiments are important for validation and adjustment of nuclear data. Many different evaluations of nuclear data exist, and these different evaluations can provide different values for individual cross sections that vary due to the uncertainties in differential experiments or lack of such data. For integral experiments, differences in these individual cross sections can have compensating errors, which lead to the same answer. One example of this is the Jezebel critical assembly, where k eff of the system is correctly computed by both ENDF/B-VIII.0 and JEFF-3.3, despite having substantially different underlying evaluated values for specific reactions (such as elastic and inelastic cross sections). To reduce compensating errors in nuclear data, the Experiments Underpinned by Computational Learning for Improvements in Nuclear Data (EUCLID) project has utilized machine learning to design a set of sub-critical and critical experiments. These experiments include slab- and cube-like configurations of 239 Pu in the form of the ZPPR plates. Six different responses were measured on a total of thirteen different configurations. One of these responses, the neutron leakage spectrum, was measured using an EJ301D detector. Finally, the results of the neutron leakage spectra show good agreement (within 1–2 σ ) with the expected spectrum from simulations and will be used in the subsequent nuclear data adjustment done by the EUCLID team.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗