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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 739 records · Page 41

RASPA3

RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. RASPA3 is rewritten from the ground up in C++23 with speed and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub.

Dubbeldam, David↗

Implementation of Material and Geometry Criticality Search in RMC Code

RMC is a continuous-energy Reactor Monte Carlo neutron and photon transport code being developed by Department of Engineering Physics at Tsinghua University, Beijing. For the use of simulation of reactor control or design of reactor with unknown material and geometry parameters, an accurate and efficient method of eigenvalue search is implemented in RMC code. The eigenvalue search focuses on two types of parameters. One is nuclide atom density, called material search, which includes the fuel density, enrichment or boron concentration. Perturbation theory of Monte Carlo Code, like differential operator method and adjoint-weighted perturbation method has been widely researched in sensitivity and uncertainty study. For material search, the perturbation algorithm needs to coupled with flexible material control block and optimized strategy. The other type of parameter is surface position, called geometry search, which includes fuel rod diameter, pitch and control rod position. MC21 iterated on surface position based on bisection method or regula-falsi method, and directly recalculated k-eff until it converged to target error interval. In this paper, the differential operator method, improved Newton-Raphson method is introduced. Based on these methods, the global material search is implemented. Then based on material search and finite method, global geometry search is implement. Finally, fuel enrichment, boron concentration and control rod position in normal PWR assembly are searched. The results show that RMC can search material and geometry parameters accurately and efficiently. In this paper, global eigenvalue search of material and geometry parameters have been implemented in RMC code. They are based on the differential operator method in Monte Carlo perturbation theory. The differential operator method samples δk/δρ{sub r}, δ{sup 2}k/δρ{sub r}{sup 2} along with k-eff estimator. Therefore it won't take up too much additional computational resource. For homogeneous material search, fission source effect has little effect of accuracy and can be ignored. The results of fuel enrichment and boron concentration searches in assembly show that improved Newton-Raphson method can iterate efficiently until k-eff is in the error interval. Based on material search and finite difference formula, the geometry parameter, like control rod axial position, can iterate until k-eff is in the error interval. However, the tiny perturbed region may not contain enough tracks to simulate. Besides, the large number density's relative change up to -1 may cause underestimation of Δk-eff, and then slope of k-x curve. This will cause non-convergence for Newton- Raphson method. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SCALE 6.2 REACTOR PHYSICS CODE ACCURACY ASSESMENT FOR LIGHT WATER REACTOR FUEL

Verification and validation results of the SCALE 6.2 lattice physics codes TRITON/NEWT and Polaris are presented. The SCALE/KENO continuous energy Monte-Carlo code is used as a reference to compare results of more than 2,000 combinations of pressurized water reactor and boiling water reactor lattice designs and state points. Radiochemical assay measurements were also used to assess the accuracy of depletion calculations. Results show that Polaris and TRITON/NEWT using ENDF/B_VII.1 produce accurate lattice physics calculations and cross section data for core simulators.

Mertyurek, Ugur↗

SU-C-201-03: Coded Aperture Gamma-Ray Imaging Using Pixelated Semiconductor Detectors

Purpose: Improved localization of gamma-ray emissions from radiotracers is essential to the progress of nuclear medicine. Polaris is a portable, room-temperature operated gamma-ray imaging spectrometer composed of two 3×3 arrays of thick CdZnTe (CZT) detectors, which detect gammas between 30keV and 3MeV with energy resolution of <1% FWHM at 662keV. Compton imaging is used to map out source distributions in 4-pi space; however, is only effective above 300keV where Compton scatter is dominant. This work extends imaging to photoelectric energies (<300keV) using coded aperture imaging (CAI), which is essential for localization of Tc-99m (140keV). Methods: CAI, similar to the pinhole camera, relies on an attenuating mask, with open/closed elements, placed between the source and position-sensitive detectors. Partial attenuation of the source results in a “shadow” or count distribution that closely matches a portion of the mask pattern. Ideally, each source direction corresponds to a unique count distribution. Using backprojection reconstruction, the source direction is determined within the field of view. The knowledge of 3D position of interaction results in improved image quality. Results: Using a single array of detectors, a coded aperture mask, and multiple Co-57 (122keV) point sources, image reconstruction is performed in real-time, on an event-by-event basis, resulting in images with an angular resolution of ∼6 degrees. Although material nonuniformities contribute to image degradation, the superposition of images from individual detectors results in improved SNR. CAI was integrated with Compton imaging for a seamless transition between energy regimes. Conclusion: For the first time, CAI has been applied to thick, 3D position sensitive CZT detectors. Real-time, combined CAI and Compton imaging is performed using two 3×3 detector arrays, resulting in a source distribution in space. This system has been commercialized by H3D, Inc. and is being acquired for various applications worldwide, including proton therapy imaging R&D.

60 APPLIED LIFE SCIENCES↗

Methods for Processing ENDF/B-VII with NJOY

The NJOY Nuclear Data Processing System is widely used to convert evaluations in the Evaluated Nuclear Data Files (ENDF) format into forms useful for practical applications such as fission and fusion reactor analysis, stockpile stewardship calculations, criticality safety, radiation shielding, nuclear waste management, nuclear medicine procedures, and more. This paper provides a description of the system's capabilities, summary descriptions of the methods used, and information on how to use the code to process the modern evaluated nuclear data files from ENDF/B-VII. It begins with the generation of pointwise libraries, including reaction and resonance reconstruction, Doppler broadening, radiation heating and damage, thermal scattering data, unresolved resonance data, and gas production. It then reviews the production of libraries for the continuous-energy Monte Carlo code MCNP, multigroup neutron, photon, and particle cross sections and matrices, and photon interaction data. The generation of uncertainty information for ENDF data is discussed, including new capabilities for calculating covariances of resonance data, angular distributions, energy distributions, and radioactive nuclide production. NJOY's ability to prepare thermal scattering data evaluations for bound moderators (which was used during the preparation of the ENDF/B-VII library) is described. The strong plotting capabilities of NJOY are summarized. Many examples of black and white and color Postscript plots are included throughout the paper. The capabilities of NJOY to output multigroup data in several different formats to suit various applications is reviewed. Finally, a section is included that summarizes the history of the development of the NJOY system over the last 37 years.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC) verification and validation plan. version 1.

The objective of the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC) is to provide an integrated suite of computational modeling and simulation (M&S) capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive-waste storage facility or disposal repository. To meet this objective, NEAMS Waste IPSC M&S capabilities will be applied to challenging spatial domains, temporal domains, multiphysics couplings, and multiscale couplings. A strategic verification and validation (V&V) goal is to establish evidence-based metrics for the level of confidence in M&S codes and capabilities. Because it is economically impractical to apply the maximum V&V rigor to each and every M&S capability, M&S capabilities will be ranked for their impact on the performance assessments of various components of the repository systems. Those M&S capabilities with greater impact will require a greater level of confidence and a correspondingly greater investment in V&V. This report includes five major components: (1) a background summary of the NEAMS Waste IPSC to emphasize M&S challenges; (2) the conceptual foundation for verification, validation, and confidence assessment of NEAMS Waste IPSC M&S capabilities; (3) specifications for the planned verification, validation, and confidence-assessment practices; (4) specifications for the planned evidence information management system; and (5) a path forward for the incremental implementation of this V&V plan.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Anticipating Change - A Means to Save Time and Rethink the Implementation of the 10 Code of Federal Regulations 770 Real Property Transfer Process - 15662

The Department of Energy (DOE) issued 10 Code of Federal Regulations (CFR) 770 in 2000 for the 'Transfer of Real Property at Defense Nuclear Facilities for Economic Development'. The rule was issued in order to 'offset negative impacts on communities caused by unemployment from related DOE down-sizing, facility close-outs and workforce restructuring'. There is a sense of urgency implied in efforts designed to address economic conditions, especially in communities that have hosted DOE facilities and are experiencing negative impacts of mission changes. Despite the urgency, the transfer of real property from DOE or any federal agency is a lengthy, complex, iterative, but necessarily diligent effort. After all, the aim of the process is to be able to demonstrate that the property proposed for transfer is protective of human health and the environment for the intended use. Notwithstanding the efforts of the economic development organization to market, recruit, and prepare a robust proposal to request property, and the efforts of DOE to perform the many due diligence activities in response to that request, the actual results of the evaluations are an unknown until a major portion of the process is completed. Will the property be determined to be suitable for transfer? Will there be deed restrictions? Is indemnification available? Has a mission need for the property arisen while working through the reviews? There are many points along the way that can sidetrack or delay progress and, in the interim, the economic viability of the proposal can collapse. Even without the unforeseen events, the process in and of itself is lengthy. It is often heard (loudly) that it takes far too long to obtain a piece of property once a request is made; that observation/criticism is worthy of serious attention. Rather than revisit old debates, why not learn from them? Why not look at the transfer process from a different point of view and ameliorate it so it can be more responsive to community needs? Why not anticipate change, anticipate requests, and make property available before a request as well as responding to requests to make property available? There are several ways to rethink and modify the way the transfer process is implemented to reduce the time following a request. The modifications would arise from both internal information sharing, integrated and timely up-front planning and, in particular, by varying how and when certain elements of the process to enable transfer are performed. This paper will address: 1. How a unified overall vision can be created from the cleanup input of Site-Specific Advisory Boards with the Community Reuse Organizations' planning for economic development and can help inform site cleanup to end state to future use; 2. Why DOE is in the best position to know its site conditions and could determine ahead of a transfer request what property is indeed available and notify of that determination; 3. How a range of disposition paths for real property are available to DOE; and 4. Why broadening the understanding of 'best interest of the government' to one that is clearly able to recognize non-monetary benefits is in the best interest of the government. Anticipating change helps prepare DOE and their host communities for the future. It creates opportunities for flexibility and time savings. The sooner DOE's unneeded and under-utilized real property can be made available to the communities that need it most, the sooner those communities can work to moderate the adverse effects of DOE mission changes. (author)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Domain decomposition in the GPU-accelerated Shift Monte Carlo code

The GPU solver within the Shift continuous-energy Monte Carlo neutron transport code has been extended to provide domain decomposition in addition to domain replication to enable the solution of problems with memory requirements exceeding the capacity of a single GPU. The strategy follows the Multiple Set, Overlapping Domain (MSOD) approach that is used in Shift’s CPU solver and integrates into the event-based algorithm used for Shift’s GPU solver. Furthermore, the ability to assign processors to spatial domains non-uniformly has been maintained. In this work, two different approaches for communicating particle data between domains are considered, and multiple criteria for load balancing problems have been investigated. Numerical results are presented for both fresh and depleted small modular nuclear reactor (SMR) cores. A parallel efficiency of approximately 80% was achieved with up to 16 spatial domains measured relative to full domain replication. A scaling study on the Summit supercomputer demonstrates a weak scaling parallel efficiency of over 90% on over 24000 GPUs.

97 MATHEMATICS AND COMPUTING↗

Extreme Scale Plasma Turbulence Simulations on Top Supercomputers Worldwide

The goal of the extreme scale plasma turbulence studies described in this paper is to expedite the delivery of reliable predictions on confinement physics in large magnetic fusion systems by using world-class supercomputers to carry out simulations with unprecedented resolution and temporal duration. This has involved architecture-dependent optimizations of performance scaling and addressing code portability and energy issues, with the metrics for multi-platform comparisons being 'time-to-solution' and 'energy-to-solution'. Realistic results addressing how confinement losses caused by plasma turbulence scale from present-day devices to the much larger $25 billion international ITER fusion facility have been enabled by innovative advances in the GTC-P code including (i) implementation of one-sided communication from MPI 3.0 standard; (ii) creative optimization techniques on Xeon Phi processors; and (iii) development of a novel performance model for the key kernels of the PIC code. Our results show that modeling data movement is sufficient to predict performance on modern supercomputer platforms.

97 MATHEMATICS AND COMPUTING↗

Energy deposition and radiological studies with MARS15 code for NuMI-AIP project

The studies described below have been performed for NuMI Accelerator Improvement Project (NuMI AIP). This work has been done to extend previous studies and address new issues encountered as the project evolves. The calculations have been performed for both normal operation and an accident scenario.

43 PARTICLE ACCELERATORS↗

The Performance House: A Cold Climate Challenge Home - Old Greenwich

Working with builder partners on test homes allows for vetting of whole-house building strategies to eliminate any potential unintended consequences prior to implementing these solution packages on a production scale. To support this research, the Consortium for Advanced Residential Buildings partnered with Preferred Builders Inc. on a high performance test home in Old Greenwich, Connecticut. The philosophy and science behind the 2,700 ft2 Performance House were based on the premise that homes should be safe, healthy, comfortable, durable, efficient, and adapt with the homeowners. The technologies and strategies used in the Performance House were not cutting-edge, but simply best practices practiced. The focus was on simplicity in construction, maintenance, and operation. When seeking a 30% source energy savings targets over a comparable 2009 International Energy Conservation Code-built home in the cold climate zone, nearly all components of a home must be optimized. Careful planning and design are critical. The Performance House demonstrates how a home can be designed and constructed in the cold climate zone to be energy efficient, low maintenance, sustainable, and comfortable. Lower price premiums are still needed for solutions such as ccSPF and light-emitting diodes, but this is anticipated as their market demand increases. For a solution package of this level to become commercially viable, there is still a need to improve the home appraisal process to better value the multiple benefits of a solution package of this type over standard builder practices.

accessibility↗

Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC): Subcontinuum-scale Verification and Validation Strategy

The objective of the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC) is to provide an integrated suite of computational modeling and simulation (M&S) capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive-waste storage facility or disposal repository. Achieving the objective of modeling the performance of a disposal scenario requires describing processes involved in waste form degradation and radionuclide release at the subcontinuum scale, beginning with mechanistic descriptions of chemical reactions and chemical kinetics at the atomic scale, and upscaling into effective, validated constitutive models for input to high-fidelity continuum scale codes for coupled multiphysics simulations of release and transport. Verification and validation (V&V) is required throughout the system to establish evidence-based metrics for the level of confidence in M&S codes and capabilities, including at the subcontiunuum scale and the constitutive models they inform or generate. This Report outlines the nature of the V&V challenge at the subcontinuum scale, an approach to incorporate V&V concepts into subcontinuum scale modeling and simulation (M&S), and a plan to incrementally incorporate effective V&V into subcontinuum scale M&S destined for use in the NEAMS Waste IPSC work flow to meet requirements of quantitative confidence in the constitutive models informed by subcontinuum scale phenomena.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

EBT GAFCHROMIC{sup TM} film dosimetry in compensator-based intensity modulated radiation therapy

The electron benefit transfer (EBT) GAFCHROMIC films possess a number of features making them appropriate for high-quality dosimetry in intensity-modulated radiation therapy (IMRT). Compensators to deliver IMRT are known to change the beam-energy spectrum as well as to produce scattered photons and to contaminate electrons; therefore, the accuracy and validity of EBT-film dosimetry in compensator-based IMRT should be investigated. Percentage-depth doses and lateral-beam profiles were measured using EBT films in perpendicular orientation with respect to 6 and 18 MV photon beam energies for: (1) different thicknesses of cerrobend slab (open, 1.0, 2.0, 4.0, and 6.0 cm), field sizes (5×5, 10×10, and 20×20 cm{sup 2}), and measurement depths (D{sub max}, 5.0 and 10.0 cm); and (2) step-wedged compensator in a solid phantom. To verify results, same measurements were implemented using a 0.125 cm{sup 3} ionization chamber in a water phantom and also in Monte Carlo simulations using the Monte Carlo N-particle radiation transport computer code. The mean energy of photons was increased due to beam hardening in comparison with open fields at both 6 and 18 MV energies. For a 20×20 cm{sup 2} field size of a 6 MV photon beam and a 6.0 cm thick block, the surface dose decreased by about 12% and percentage-depth doses increased up to 3% at 30.0 cm depth, due to the beam-hardening effect induced by the block. In contrast, at 18 MV, the surface dose increased by about 8% and depth dose reduced by 3% at 30.0 cm depth. The penumbral widths (80% to 20%) increase with block thickness, field size, and beam energy. The EBT film results were in good agreement with the ionization chamber dose profiles and Monte Carlo N-particle radiation transport computer code simulation behind the step-wedged compensator. Also, there was a good agreement between the EBT-film and the treatment-planning results on the anthropomorphic phantom. The EBT films can be accurately used as a 2D dosimeter for dose verification and quality assurance of compensator-based C-IMRT.

61 RADIATION PROTECTION AND DOSIMETRY↗

Procedure of recovery of pin-by-pin fields of energy release in the core of VVER-type reactor for the BIPR-8 code

The procedure of recovery of pin-by-pin energy-release fields for the BIPR-8 code and the algorithm of the BIPR-8 code which is used in nodal computation of the reactor core and on which the recovery of pin-by-pin fields of energy release is based are briefly described. The description and results of the verification using the module of recovery of pin-by-pin energy-release fields and the TVS-M program are given.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

A CRITICAL ASSESSMENT OF PHOTOMETRIC REDSHIFT METHODS: A CANDELS INVESTIGATION

We present results from the Cosmic Assembly Near-infrared Deep Extragalactic Legacy Survey (CANDELS) photometric redshift methods investigation. In this investigation, the results from 11 participants, each using a different combination of photometric redshift code, template spectral energy distributions (SEDs), and priors, are used to examine the properties of photometric redshifts applied to deep fields with broadband multi-wavelength coverage. The photometry used includes U-band through mid-infrared filters and was derived using the TFIT method. Comparing the results, we find that there is no particular code or set of template SEDs that results in significantly better photometric redshifts compared to others. However, we find that codes producing the lowest scatter and outlier fraction utilize a training sample to optimize photometric redshifts by adding zero-point offsets, template adjusting, or adding extra smoothing errors. These results therefore stress the importance of the training procedure. We find a strong dependence of the photometric redshift accuracy on the signal-to-noise ratio of the photometry. On the other hand, we find a weak dependence of the photometric redshift scatter with redshift and galaxy color. We find that most photometric redshift codes quote redshift errors (e.g., 68% confidence intervals) that are too small compared to that expected from the spectroscopic control sample. We find that all codes show a statistically significant bias in the photometric redshifts. However, the bias is in all cases smaller than the scatter; the latter therefore dominates the errors. Finally, we find that combining results from multiple codes significantly decreases the photometric redshift scatter and outlier fraction. We discuss different ways of combining data to produce accurate photometric redshifts and error estimates.

79 ASTRONOMY AND ASTROPHYSICS↗

Estimating internal moisture generation rates in recently constructed, occupied homes in the southeastern United States

Internal moisture generation (IMG), or moisture generated by building occupants via activities such as respiration, cooking, bathing, and cleaning, is a critical input required for design, analysis, and simulation of building enclosure and heating, ventilation, and air conditioning (HVAC) systems. Based on previously published values, ASHRAE Standard 160-2021 provides guidance for estimating IMG rates for moisture control design analysis, which is based on occupied home datasets collected in the 1980s and 1990s. Residential energy use simulation software also utilizes estimates for IMG for energy rating, energy analysis, and code compliance calculations, as specified in ANSI/RESNET/ICC Standard 301. Data quantifying IMG rates in newer homes is useful in determining the continued relevance of current design and simulation guidance, and whether the guidance represents conditions found in new housing stock. ASHRAE Research Project 1844, conducted by the Florida Solar Energy Center (FSEC), a research institute of the University of Central Florida, estimated IMG rates in newer occupied homes built since 2013 in the southeastern US using a moisture balance model approach. Furthermore, the project obtained occupied home data in cooperation with a US Department of Energy Building America research project to characterize indoor air quality (IAQ) in newer US homes, along with presence, functionality, and occupant use of control measures. Full-scale laboratory homes operating with known IMG rates were used to validate a moisture balance model and quantify the accuracy of estimates obtained when the model is applied to data from occupied homes with unknown IMG rates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Very Low-energy Supernovae: Light Curves and Spectra of Shock Breakout

The brief transient emitted as a shock wave erupts through the surface of a pre-supernova star carrying information about the stellar radius and explosion energy. Here, the CASTRO code, which treats radiation transport using multigroup flux-limited diffusion, is used to simulate the light curves and spectra of shock breakout in very low-energy supernovae (VLE SNe), explosions in giant stars with final kinetic energy much less than 10{sup 51} erg. VLE SN light curves, computed here with the KEPLER code, are distinctively faint, red, and long-lived, making them challenging to find with transient surveys. The accompanying shock breakouts are brighter, though briefer, and potentially easier to detect. Previous analytic work provides general guidance, but numerical simulations are challenging, due to the range of conditions and lack of equilibration between color and effective temperatures. We consider previous analytic work and extend discussions of color temperature and opacity to the lower energy range explored by these events. Since this is the first application of the CASTRO code to shock breakout, test simulations of normal energy shock breakout of SN 1987A are carried out and compared with the literature. A set of breakout light curves and spectra are then calculated for VLE SNe with final kinetic energies in the range 10{sup 47}--10{sup 50} erg for red supergiants with main-sequence masses of 15 and 25 M{sub ⊙}. The importance of uncertainties in stellar atmosphere model, opacity, and ambient medium is discussed, as are observational prospects with current and forthcoming missions.

79 ASTRONOMY AND ASTROPHYSICS↗