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At least 433 records · Page 24

OPF-Learn: An Open-Source Framework for Creating Representative AC Optimal Power Flow Datasets: Preprint

Increasing levels of renewable generation motivate a growing interest in data-driven approaches for AC optimal power flow (AC OPF) to manage uncertainty. However, a lack of disciplined dataset creation and benchmarking prohibits useful comparison between approaches in the literature. To instigate confidence, models must be able to reliably predict solutions across a wide range of operating conditions. This paper develops the OPF-Learn package for Julia and Python which uses a computationally efficient approach to create representative datasets that span a wide spectrum of the AC OPF feasible region. Load profiles are uniformly sampled from a convex set that contains the AC OPF feasible set. For each infeasible point found, the convex set is reduced using infeasibility certificates, found by utilizing properties of a relaxed formulation. The framework is shown to generate datasets which are more representative of the entire feasible space versus traditional techniques seen in the literature, improving machine learning model performance.

dataset↗

CoLoRe: fast cosmological realisations over large volumes with multiple tracers

We present CoLoRe, a public software package to efficiently generate synthetic realisations of multiple cosmological surveys.CoLoRe can simulate the growth of structure with different degrees of accuracy, with the current implementation supporting lognormal fields, first, and second order Lagrangian perturbation theory.CoLoRe simulates the density field on an all-sky light-cone up to a desired maximum redshift, and uses it to generate multiple 2D and 3D maps: galaxy positions and velocities, lensing (shear, magnification, convergence), integrated Sachs-Wolfe effect, line intensity mapping, and line of sight skewers for simulations of the Lyman-α forest. We test the accuracy of the simulated maps against analytical theoretical predictions, and showcase its performance with a multi-survey simulation including DESI galaxies and quasars, LSST galaxies and lensing, and SKA intensity mapping and radio galaxies. We expect CoLoRe to be particularly useful in studies aiming to characterise the impact of systematics in multi-experiment analyses, quantify the covariance between different datasets, and test cross-correlation pipelines for near-future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

Simulation of X-ray Hartmann wavefront sensing with the Synchrotron Radiation Workshop

X-ray wavefront measurement is an important beam diagnostic tool, especially for the diffraction-limited X-ray beam. These in situ diagnostics give a better understanding of beam imperfections, and they enable feedback for possible corrections and/or optical alignment improvements. Hartmann wavefront sensing is one of the promising techniques to perform in situ X-ray wavefront measurements. In this work, a simulation tool of the X-ray Hartmann Wavefront Sensor (HWS) is developed under the Synchrotron Radiation Workshop (SRW) framework. Using this new simulation capability, one can take advantage of the full SRW package to simulate Hartmann wavefront sensing with the beam traveling from the X-ray source to the sample through different X-ray optical components. This SRW HWS simulation tool can help to optimize the wavefront sensor parameters for a specific X-ray energy range. It can also simulate an in situ wavefront measurement experiment with a particular beamline optical layout and predict the expected results of the wavefront measurement under different beamline configurations.

36 MATERIALS SCIENCE↗

A coupled fluid-mechanical workflow to simulate the directed energy deposition additive manufacturing process

Simulation of additive manufacturing processes can provide essential insight into material behavior, residual stress, and ultimately, the performance of additively manufactured parts. In this work, we describe a new simulation based workflow utilizing both solid mechanics and fluid mechanics based formulations within the finite element software package SIERRA (Sierra Solid Mechanics Team in Sierra/Solid Mechanics 4.52 User’s Guide SAND2019-2715. Technical report, Sandia National Laboratories, 2011) to enable integrated simulations of directed energy deposition (DED) additive manufacturing processes. In this methodology, a high-fidelity fluid mechanics based model of additive manufacturing is employed as the first step in a simulation workflow. This fluid model uses a level set field to track the location of the boundary between the solid material and background gas and precisely predicts temperatures and material deposition shapes from additive manufacturing process parameters. Next, the resulting deposition shape and temperature field from the fluid model are then mapped into a solid mechanics formulation to provide a more accurate surface topology for radiation and convection boundary conditions and a prescribed temperature field. Solid mechanics simulations are then conducted to predict the evolution of material stresses and microstructure within a part. By combining thermal history and deposition shape from fluid mechanics with residual stress and material property evolutions from solid mechanics, additional fidelity and precision are incorporated into additive manufacturing process simulations providing new insight into complex DED builds.

36 MATERIALS SCIENCE↗

Waste Management Analyses for Spent Structures at SNS - Paper 106

The Spallation Neutron Source (SNS) in Oak Ridge, Tennessee, is an accelerator driven neutron scattering facility for materials research. Presently, the SNS operates at 1.2 megawatt (MW) proton beam power incident on a mercury target with a proton beam energy of 1 GeV and 60 Hz repetition rate. The SNS consists of an accelerator facility, target facility, and a world-class suite of neutron scattering instruments supporting material, life-science and fundamental physics research. According to the SNS operations plan, some components are replaced when they reach their end-of-life due to radiation induced material damage or burn-up, or because of mechanical failure. During operation, these components, especially those in proximity to the target, are exposed to a radiation environment and build up significant activity during their service lifetime. All these components must be safely removed, placed in a container/package for storage, and ultimately transported offsite for disposal. An accurate estimate of the radionuclide inventory is performed assuming realistic irradiation history and decay time in order to classify a spent component. On the basis of a calculated radionuclide inventory, the spent component is classified, and an appropriate cask/package for transport and storage is suggested. After the choice for the container is made, radiation transport calculations are performed for the facility component placed inside the container, to ensure that the container is compliant with waste management regulations. When necessary, additional shielding is added. For each spent component before it goes out of the SNS site, supporting documentation is produced with a radionuclide inventory prediction, dose rate analyses and, if required, additional shielding. A dose rate analyses for the exposure prediction of personnel during components change out are performed as well. Most of the effort is concentrated on the target facility components such as target, proton beam window (PBW) and core vessel insert (CVI) plugs because of severe radiation conditions. Additionally, analyses are performed for the accelerator facility components, which are removed from the facility. Activation analyses and residual dose rates analyses are performed to support safe handling of SNS spent components at the SNS site and during transport to the waste disposal site. On the basis of the calculated radionuclide inventories, spent components characterized and classified with respect to waste management guidelines, and activity-based determinations are made regarding appropriate packaging for transport. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Virtual tool mark generation for efficient striation analysis in forensic science

In 2009, a National Academy of Sciences report called for investigation into the scienti c basis behind tool mark comparisons (National Academy of Sciences, 2009). Answering this call, Chumbley et al. (2010) attempted to prove or disprove the hypothesis that tool marks are unique to a single tool. They developed a statistical algorithm that could, in most cases, discern matching and non-matching tool marks made at di erent angles by sequentially numbered screwdriver tips. Moreover, in the cases where the algorithm misinterpreted a pair of marks, an experienced forensics examiner could discern the correct outcome. While this research served to con rm the basic assumptions behind tool mark analysis, it also suggested that statistical analysis software could help to reduce the examiner's workload. This led to a new tool mark analysis approach, introduced in this thesis, that relies on 3D scans of screwdriver tip and marked plate surfaces at the micrometer scale from an optical microscope. These scans are carefully cleaned to remove noise from the data acquisition process and assigned a coordinate system that mathematically de nes angles and twists in a natural way. The marking process is then simulated by using a 3D graphics software package to impart rotations to the tip and take the projection of the tip's geometry in the direction of tool travel. The edge of this projection, retrieved from the 3D graphics software, becomes a virtual tool mark. Using this method, virtual marks are made at increments of 5 and compared to a scan of the evidence mark. The previously developed statistical package from Chumbley et al. (2010) performs the comparison, comparing the similarity of the geometry of both marks to the similarity that would occur due to random chance. The resulting statistical measure of the likelihood of the match informs the examiner of the angle of the best matching virtual mark, allowing the examiner to focus his/her mark analysis on a smaller range of angles. Preliminary results are quite promising. In a study with both sides of 6 screwdriver tips and 34 corresponding marks, the method distinguished known matches from known non-matches with zero false positive matches and only two matches mistaken for non-matches. For matches, it could predict the correct marking angle within 5-10 . Moreover, on a standard desktop computer, the virtual marking software is capable of cleaning 3D tip and plate scans in minutes and producing a virtual mark and comparing it to a real mark in seconds. These results support several of the professional conclusions of the tool mark analysis com- munity, including the idea that marks produced by the same tool only match if they are made at similar angles. The method also displays the potential to automate part of the comparison process, freeing the examiner to focus on other tasks, which is important in busy, backlogged crime labs. Finally, the method o ers the unique chance to directly link an evidence mark to the tool that produced it while reducing potential damage to the evidence.

42 ENGINEERING↗

Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions of Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Integrated modeling of LHCD experiment on Alcator C-Mod

Recent progress in integrating the latest LHCD model based on ray-tracing into the Integrated Plasma Simulator (IPS) is reported. IPS, a python based framework for time dependent tokamak simulation, was expanded recently to incorporate LHCD simulation using GENRAY/CQL3D (ray-tracing/3D Fokker-Planck package). Using GENRAY/CQL3D in the IPS framework, it becomes possible to include parasitic LHCD power loss near the plasma edge, which was found to be important in experiments particularly at high density as expected on reactors. Moreover, it allows for evolving the velocity distribution function in 4 D (ν{sub ∥}, ν⊥, r/a, t) space self-consistently. In order to validate the code, IPS is applied to LHCD experiments on Alctor C-Mod. In this paper, a LHCD experiment performed at the density of n{sub e}∼0.5×10{sup 20}m{sup −3} where good LHCD efficiency and the development of internal transport barrier (ITB) was reported, is modelled in a predictive mode and the result is compared with experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Thermomechanical Stress and Creep-Fatigue Analysis of a High-Temperature Prototype Receiver for Heating Particles

This work presents a three-dimensional (3D) thermomechanical model of a prototype-scale enclosed light trapping solar receiver for heating particles. Results of the thermoelastic model are used to estimate receiver lifetime under maximum flux conditions. A computational fluid dynamics (CFD) model is first developed to predict the temperature fields in a multi-panel assembly under steady operating conditions. Solar flux distributions on the receiver are obtained from the software package SolTrace and applied to the 3D thermal model. The subsequent particle heating is captured through a simplified 1D energy balance. Panel reradiation is considered through a surface-to-surface radiation model and natural convection loss to the surrounding air is captured in a representative fluid domain surrounding the receiver. The resulting temperature fields from the CFD analysis are used as inputs for a thermoelastic mechanical model with representative boundary conditions. With the resultant temperature and stress fields, a creep-fatigue damage and lifetime analysis is performed using the linear damage accumulation (LDA) theory. The Manson-Coffin formula and Larson Miller correlation are used to calculate the fatigue and creep, respectively. A maximum damage (corresponding to a 30-year service life) is defined for design assessment. The model was first developed and verified in detail by comparing with published results in the literature (temperature and stress profiles and distributions, and creep/fatigue damage fractions) for tubular solar receivers with supercritical carbon dioxide as the working fluid. It was then implemented to model a planar-cavity receiver with various design parameters. Specifically, three different design geometries are considered, and the results show that a maximum temperature of approximately 1200 K could be reached for each design with the given incident solar flux, with the main difference being the distribution of these temperatures. Preliminary resulting stresses for the small-scale prototype without design optimization vary from 20 MPa to 250 MPa for each design, with the maximum stresses occurring on the front face and concave geometry on the side of the panel. In future work, the developed methodology shown here will be applied to analyze a full-scale (50-150 MWth) receiver.

concentrated solar power↗

Numerical Simulations For the F-16XL Aircraft Configuration

Numerical simulations of flow around the F-16XL are presented as a contribution to the Cranked Arrow Wing Aerodynamic Project International II (CAWAPI-II). The NASA Tetrahedral Unstructured Software System (TetrUSS) is used to perform numerical simulations. This CFD suite, developed and maintained by NASA Langley Research Center, includes an unstructured grid generation program called VGRID, a postprocessor named POSTGRID, and the flow solver USM3D. The CRISP CFD package is utilized to provide error estimates and grid adaption for verification of USM3D results. A subsonic high angle-of-attack case flight condition (FC) 25 is computed and analyzed. Three turbulence models are used in the calculations: the one-equation Spalart-Allmaras (SA), the two-equation shear stress transport (SST) and the kε turbulence models. Computational results, and surface static pressure profiles are presented and compared with flight data. Solution verification is performed using formal grid refinement studies, the solution of Error Transport Equations, and adaptive mesh refinement. The current study shows that the USM3D solver coupled with CRISP CFD can be used in an engineering environment in predicting vortex-flow physics on a complex configuration at flight Reynolds numbers.

Elmiligui, Alaa A.↗

Methodology and Software for Gross Defect Detection of Spent Nuclear Fuel at the Atucha-I Reactor [Novel Methodology and Software for Spent Fuel Gross Defect Detection at the Atucha-I Reactor]

Here, fuel assemblies in the spent fuel pool are stored by suspending them in two vertically stacked layers at the Atucha Unit 1 nuclear power plant (Atucha-I). This introduces the unique problem of verifying the presence of fuel in either layer without physically moving the fuel assemblies. Given that the facility uses both natural uranium and slightly enriched uranium at 0.85 wt% 235 U and has been in operation since 1974, a wide range of burnups and cooling times can exist in any given pool. A gross defect detection tool, the spent fuel neutron counter (SFNC), has been used at the site to verify the presence of fuel up to burnups of 8000 MWd/t. At higher discharge burnups, the existing signal processing software of the tool was found to fail due to nonlinearity of the source term with burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Vibrational spectroscopic, structural and nonlinear optical activity studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A DFT approach

The conformational analysis was carried out for 2-amino-3-chloro-5-trifluoromethylpyridine using potential energy surface (PES) scan and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the molecule were carried out. The nonlinear optical (NLO) activity was studied and the first order hyperpolarizability value was computed, which was 3.48 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ACTP molecule is a promising candidate for NLO materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The complex metal-rich boride Ti{sub 1+x}Rh{sub 2-x+y}Ir{sub 3-y}B{sub 3} (x=0.68, y=1.06) with a new structure type containing B{sub 4} zigzag fragments: Synthesis, crystal chemistry and theoretical calculations

Polycrystalline samples and single crystals of the new complex boride Ti{sub 1+x}Rh{sub 2-x+y}Ir{sub 3-y}B{sub 3} (x=0.68; y=1.06) were synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere and characterized by X-Ray diffraction as well as EDX measurements. The crystal structure was refined on the basis of single crystal data. The new phase, which represents a new structure type containing trans zigzag B{sub 4} fragments as well as isolated boron atoms crystallizes in the orthorhombic space group Pbam (Nr. 55) with the lattice parameters a=8.620(1) A, b=14.995(2) A and c=3.234(1) A. First-principles density functional theory calculations using the Vienna ab-initio simulation package (VASP) were performed on an appropriate structural model (using a supercell approach) and the experimental crystallographic data could be reproduced accurately. Based on this model, the density of states and crystal orbital Hamilton population (for bonding analysis) were calculated, using the linear muffin-tin orbital atomic sphere approximation (LMTO-ASA) method. According to these calculations, this metal-rich compound should be metallic, as expected. Furthermore, very strong boron-boron interactions are observed in the trans zigzag B{sub 4} fragment, which induce a clear differentiation of two types of metal-boron contacts with different strength. The observed three-dimensional metal-metal interaction is in good agreement with the predicted metallic behavior. - graphical abstract: The structure of Ti{sub 1.68(2)}Rh{sub 2.38(6)}Ir{sub 1.94(4)} B{sub 3}, a new structure type containing planar trans zigzag B{sub 4} units, is another example which illustrates the tendency of metal-rich borides to form B-B bonds with increasing boron content. Beside the B{sub 4} fragment it exhibits one-dimensional chains of titanium atoms and hold one-dimensional strings of face-sharing empty tetrahedral and square pyramidal clusters (see figure). Highlights: Black-Right-Pointing-Pointer Synthesis of a new metal-rich complex boride. Black-Right-Pointing-Pointer New structure type containing isolated boron and trans zigzag B{sub 4} units. Black-Right-Pointing-Pointer Crystallographic parameters and bond length well reproduced by theory. Black-Right-Pointing-Pointer Strong boron-boron and metal-boron interactions responsible for structural stability. Black-Right-Pointing-Pointer Three-dimensional metallic network responsible for metallic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SPECTRA OF COSMIC RAY ELECTRONS AND DIFFUSE GAMMA RAYS WITH THE CONSTRAINTS OF AMS-02 AND HESS DATA

Recently, AMS-02 reported their results of cosmic ray (CR) observations. In addition to the AMS-02 data, we add HESS data to estimate the spectra of CR electrons and the diffuse gamma rays above TeV. In the conventional diffusion model, a global analysis is performed on the spectral features of CR electrons and the diffuse gamma rays by the GALRPOP package. The results show that the spectrum structure of the primary component of CR electrons cannot be fully reproduced by a simple power law and that the relevant break is around 100 GeV. At the 99% confidence level (C.L.) the injection indices above the break decrease from 2.54 to 2.35, but the ones below the break are only in the range of 2.746–2.751. The spectrum of CR electrons does not need to add TeV cutoff to also match the features of the HESS data. Based on the difference between the fluxes of CR electrons and their primary components, the predicted excess of CR positrons is consistent with the interpretation that these positrons originate from a pulsar or dark matter. In the analysis of the Galactic diffuse gamma rays with the indirect constraint of AMS-02 and HESS data, it is found that the fluxes of Galactic diffuse gamma rays are consistent with the GeV data of the Fermi-Large Area Telescope (LAT) in the high-latitude regions. The results indicate that inverse Compton scattering is the dominant component in the range of hundreds of GeV to tens of TeV, respectively from the high-latitude regions to the low ones, and in all of the regions of the Galaxy the flux of diffuse gamma rays is less than that of CR electrons at the energy scale of 20 TeV.

79 ASTRONOMY AND ASTROPHYSICS↗

FY25 Mid-Year Report: FNCL Enhancements Implementation

During the first half of FY25 the FNCL team has made consistent progress toward the completion of our project goals. The FNCL prototype panel design has been successfully applied to a fully instrumented 3-panel system which is actively under construction. The FNCL Demonstrator System contains solid scintillators instrumented with SiPMs, which operate on an updated CAEN digitizer, requires no high-voltage, and has a smaller overall footprint. The onboard software will include the LLNL-developed GMM-PSD signal processing. Later this year the system will be experimentally tested alongside the baseline FNCL instrument at LLNLs ISSA facility. In addition to a full systems test, the performance of a DD generator for active interrogation measurements compared to the standard AmLi source will be established for both systems. The data collected at the ISSA facility will be used to experimentally validate the FNCL-Fast Isotopic Fuel Assay’s (FIFA) capability to measure U-235 loading and to predict gadolinium poison content with passive interrogation. The FNCL-FIFA modal was benchmarked with simulation-based data and a user-friendly GUI was added earlier this year. Three separate codes have been submitted to the LLNL ESW system for review prior to their transfers. These include the Predictive Modeling Response toolkit, GMM-PSD firmware beta version, and the FNCL-FIFA analysis package with GUI and user documentation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Modular antenna design study

The mechanical design of a modular antenna concept was developed sufficiently to allow manufacture of a working demonstration model of a module, to predict mass properties, and to make performance estimates for antenna reflectors composed of these modules. The primary features of this concept are: (1) each module is an autonomous structural element which can be attached to adjacent modules through a three point connection; (2) the upper surface is a folding hexagonal truss plate mechanism which serves as the supporting structure for a reflective surface; and (3) the entire truss and surface can be folded into a cylindrical envelope in which all truss elements are essentially parallel. The kinematic studies and engineering demonstration model fully verified the deployment kinematics, stowing philosophy, and deployment sequencing for large antenna modules. It was established that such modules can be stowed in packages as small as 25 cm in diameter, using 1.27 cm diameter structural tubes. The development activity indicates that this deployable modular approach towards building large structures in space will support erection of 450 m apertures for operation up to 3 GHz with a single space shuttle flight.

Ribble, J. W.↗

Data acquisition for the new muon g-2 experiment at Fermilab

A new measurement of the anomalous magnetic moment of the muon, a μ ≡ (g - 2)/2, will be performed at the Fermi National Accelerator Laboratory. The most recent measurement, performed at Brookhaven National Laboratory and completed in 2001, shows a 3.3-3.6 standard deviation discrepancy with the Standard Model predictions for a μ . The new measurement will accumulate 21 times those statistics, measuring a μ to 140 ppb and reducing the uncertainty by a factor of 4. The data acquisition system for this experiment must have the ability to record deadtime-free records from 700 μs muon spills at a raw data rate of 18 GB per second. Data will be collected using 1296 channels of μTCA-based 800 MSPS, 12 bit waveform digitizers and processed in a layered array of networked commodity processors with 24 GPUs working in parallel to perform a fast recording and processing of detector signals during the spill. The system will be controlled using the MIDAS data acquisition software package. Lastly, the described data acquisition system is currently being constructed, and will be fully operational before the start of the experiment in 2017.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗