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DOE OSTI2023

Final Technical Report

Statement of the problem or situation that is being addressed in your application. The DOE and its national laboratories developed the Home Energy Score™ (HES) to encourage homeowners to improve their energy performance, lower costs and to share energy information through the MLS listing, appraisal, and financing channels. While the HES is an instrumental tool, it is currently underutilized and consists of technical, structural and sector barriers which need to be addressed in order to scale and many energy efficiency contractors are understandably overwhelmed by the added time and effort and lack of incentive to sell and deliver deep retrofit projects while simultaneously meeting the DOE HES program requirements; consequently, contractors may decide to forgo participation. Home Energy Rating System (HERS) Raters have the opportunity to play the critical Assessor role in producing a Home Energy Score (HES); this role has immense potential but currently is unfulfilled. Lastly, while utilities are interested in their customer base achieving greater energy efficiency, especially to help offset growing residential loads in states like California that are accelerating electrification, utilities do not have access to the market actors who are on the front line of influence to homeowners or review and approve their permits: HERS Raters, assessors, contractors and building departments. General statement of how this problem is being addressed: ConSol will integrate the Home Energy Score™ (HES) to its State of California, approved home energy rating services (HERS) platform (CHEERS) to develop a single tool for contractors nationwide to assess, record and install recommended cost, energy, and emissions saving measures to the 140 million single-family homes throughout the U.S. and 14 million homes in California (CHEERS+HES). The CHEERS high fidelity energy code permitting data will be integrated with HES for simple, accurate, easy-to-use home energy estimation and analysis and will directly gain access to the retrofit and renovations markets with the same upgraded platform. This innovative project will assist the utilities in supporting existing homes in their jurisdictions with HES and develop measures to improve energy efficiency and reduce emissions. How is this problem being addressed? What is the overall project approach? In effort to expand the Home Energy Score™ (HES) by increasing the use of aggregable home energy asset data, ConSol proposes to integrate the DOE HES via Application Programming Interface (API) to its State of California approved home energy rating services platform (CHEERS). Once the CHEERS platform and HES are integrated (CHEERS+HES), this enhanced platform will be instantly available and actively deployed via Phase 1 pilot to HERS Raters, assessors and contractors in California to market-test the solution, understand the rate of adoption and identify opportunities for improvement prior to scaling nationally. The CHEERS high fidelity energy code permitting data will be integrated with HES for simple, accurate, easy-to-use home energy estimation and analysis and will directly gain access to the retrofit and renovations markets with the same upgraded platform. This innovative project will assist the building industry and homeowners with an easy-to-use assessment if energy and carbon impacts of existing homes, and assist the utilities in supporting existing homes in their jurisdictions with HES to improve energy efficiency and reduce emissions. What is to be done in Phase I? During Phase I of this proposed project, ConSol will (1) design software architecture that links CHEERS to the Home Energy ScoreTM via API, (2) solicit partnership from one or more California utilities for a regional pilot, (3) test the new software with its HERS Raters and contractor network in the partnership utility jurisdiction, (4) launch a pilot version of the newly developed software with HERS Raters and contractors in the utility territory, and (5) explore California’s GoGreen energy efficiency homeowner lending program in parallel with the pilot. Commercial Applications and Other Benefits. Summarize the future applications or public benefits if the project is carried over into Phase II or Phase III and beyond. The CHEERS+HES commercialized product will be ready for national market scale following a successful Phase 1 performance. The CHEERS+HES adoption is estimated to reach a 5% adoption growth rate versus the 110,000 baseline, starting in Year 1 after Phase I completion, and continuing each year. As a direct benefit to the DOE, CHEERS will set a goal of 100,000 Home Energy Score assessments for existing home alterations within the first 10 years following Phase 1 performance. The technical benefits of this proposed project include the harmonized, automated, and seamless integration of the DOE HES into the widely used and market leading California energy registry, CHEERS. The social benefits include the aggregate energy, cost and GHG savings by allowing the broader public streamlined access to the CHEERS+HES measurement and the energy efficiency recommended measures that may result. Key Words: Home Energy ScoreTM (HES); Application Programming Interface (API); Home Energy Rating Services (HERS); HERS Raters; contractors; assessors; existing homes, energy asset data; cost, energy, and emissions saving measures; energy code (Title 24) compliance; document repository; utilities; pilot; newly developed software; energy efficiency; homeowner. Summary for Members of Congress: The DOE Home Energy Score™ (HES) is a tool to encourage homeowners to improve their energy performance, lower costs and share energy information but is underutilized and consists of barriers which need to be addressed in order to scale. In effort to expand the HES, CHEERS, Inc. will integrate the HES to its State of California, approved home energy rating services (HERS) platform (CHEERS) to develop a single tool for contractors nationwide to assess, record and install recommended cost, energy, and emissions saving measures to the 140 million single-family homes throughout the U.S. and 14 million homes in California.

Application Programming Interface (API)↗
DOE OSTI2017

Light Water Reactor Sustainability Program Interrogation of Alkali-Silica Reaction Degraded Concrete Samples using Acoustic and Thermal Techniques to Support Development of a Structural Health Monitoring Framework

Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on existing code margins of safety. Health monitoring of concrete structures is performed to understand the current condition of a structure based on heterogeneous measurements and then produce high-confidence actionable information regarding structural integrity. This information can then be used to support operational and maintenance decisions. The proposed diagnosis and prognosis framework consists of four elements: health monitoring, data analytics, uncertainty quantification, and prognosis. The objectives of this ongoing research project focuses on health monitoring and data analytics of concrete slab cast, which is cured using four pockets of reactive aggregates: pure silica, wells, placitas, and spratt. A controlled concrete slab with four aggregates is cast at Vanderbilt University in representative conditions to accelerate degradation due to alkali-silica reaction (ASR). Four nondestructive evaluation (NDE) techniques (thermography, mechanical deformation measurements, nonlinear impact resonance-acoustic spectroscopy, and vibro-acoustic modulation) are used to examine the degraded concrete slab. Heterogeneous data from these techniques are analyzed for assessing ASRrelated degradation in concrete samples. In addition, this report discusses thermography assessment of three cement bricks cured under different conditions to accelerate ASR-related degradation. The application of the digital image correlation technique to study ASR-related degradation on a large concrete sample at the University of Tennessee Knoxville is discussed and initial observations are presented in this report. The results from the data analysis of the NDE techniques on concrete slab cured at Vanderbilt University are discussed in detail in this report. The major outcome of the analysis suggests that the nonlinear impact resonance acoustic spectroscopy is able to detect potential degradation in a concrete slab but is unable to locate or isolate the degradation. Alternatively, the vibro-acoustic technique is able to detect degradation and locate the damage in the concrete slab cast. The outcomes supports development of a structural health monitoring framework.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

BISON Fuel Performance Analysis of IFA-796 Rod 3 & 4 and Investigation of the Impact of Fuel Creep

In order to improve the accident tolerance of light water reactor (LWR) fuel, alternative cladding materials have been proposed to replace the currently used zirconium (Zr)-based alloys. Of these materials, there is a particular focus on iron-chromiumaluminum (FeCrAl) alloys because they exhibit slower oxidation kinetics in high-temperature steam than Zr-alloys. This should decrease the energy release due to oxidation and slow cladding consumption in the presence of high temperature steam. These alloys should also exhibit increased “coping time” in the event of an accident scenario by improving the mechanical performance at high temperatures, allowing greater flexibility to achieve core cooling. As a continuation of the development of these alloys, in-reactor irradiation testing of FeCrAl cladded fuel rods has started. In order to provide insight on the possible behavior of these fuel rods as they undergo irradiation in the Halden Boiling Water Reactor, engineering analysis has been performed using FeCrAl material models implemented into the BISON fuel performance code. This milestone report provides an update on the ongoing development of modeling capability to predict FeCrAl cladding fuel performance and to provide an early look at the possible behavior of planned in-reactor FeCrAl cladding experiments. In particular, this report consists of two separate analyses. The first analysis consists of fuel performance simulations of IFA-796 rod 4 and two segments of rod 3. These simulations utilize previously implemented material models for the C35M FeCrAl alloy and UO2 to provide a bounding behavior analysis corresponding to variation of the initial fuel cladding gap thickness within the fuel rod. The second analysis is an assessment of the fuel and cladding stress states after modification of the fuel creep model that is currently implemented in the BISON fuel performance code. Effects from modifying the fuel creep model were identified for the BISON simulations of the IFA-796 rod 4 experiment, but show that varying the creep model (within the range investigated here) only provide a minimal increase in the fuel radius and maximum cladding hoop stress. Continued investigation of fuel behavioral models will include benchmarking the modified fuel creep model against available experimental data, as well as an investigation of the role that fuel cracking will play in the compliance of the fuel. Correctly calculating stress evolution in the fuel is key to assessing fuel behavior up to gap closure and the subsequent deformation of the cladding due to PCMI. The inclusion of frictional contact should also be investigated to determine the axial elongation of the fuel rods for comparison with data from this experiment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Isotopic and Fuel Lattice Parameter Trends in Extended Enrichment and Higher Burnup LWR Fuel Vol I: PWR fuel

Commercial light water reactor (LWR) operators and fuel vendors in the United States are pursuing changes to nuclear fuel that include extended enrichment (EE) and accident-tolerant fuel (ATF) designs. The term EE (8% > 235 U > 5%) is used in this report to refer to a subset of high assay low-enriched uranium (HALEU) that is considered usable in commercial US LWRs in the near term. ATF features are designed to improve fuel system performance under accident conditions. One goal of EE is to improve fuel cycle economy by enabling fuel to be depleted to higher burnup than the typical current maximum pin burnup limits (62 gigawatt-days per metric ton of uranium [GWd/MTU]). Adoption of EE, ATF, and high burnup (HBU) fuels in the US commercial fleet requires a clear understanding of the effects on core physics parameters and used fuel isotopic content, as well as confidence in the accuracy of computer code predictions over an expanded range of materials, enrichment, and burnup. A thorough understanding of the applicability and adequacy of benchmark data (e.g., criticality, decay heat, isotopic content) for computer code validation is necessary to ensure that appropriate safety margins are maintained. To prepare for and support these potential changes, the effects of EE, ATF, and HBU are being assessed for selected representative LWR fuel designs. The project is divided into phases: this report summarizes the findings of Phase 1, which focuses on the lattice physics parameter and used fuel isotopic changes for a conventional Westinghouse 17×17 pressurized water reactor (PWR) design. The primary investigation tool is the SCALE Polaris code using the SCALE 56-group Evaluated Nuclear Data File (ENDF)/B-VII.1 cross sections. The goal of the current work is to (1) identify and explain important effects of EE and HBU (reactivity, lattice physics, and isotopic effects) assuming that PWR fuel design and usage remain similar to those for current enrichment fuel, (2) provide limited code-to-code comparisons with higher order cross section libraries and/or codes, and (3) identify any apparent anomalous trends in the results for further investigation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Dirac's equation and its implications for density functional theory based calculations of materials containing heavy elements

Electronic structure calculations based on density functional theory (DFT) give quantitatively accurate predictions of properties of most materials containing light elements. For heavy materials, and in particular for f -electron systems, DFT based methods can fail both qualitatively and quantitatively for two distinct reasons: their failure to describe confinement effects arising from localized f -electron behavior and their incomplete or approximate treatment of relativity. In addition, different methods for incorporating relativistic effects, which give identical results in most light materials, can give different predictions in heavy elements. In order to develop a quantitative capability for calculating the properties of these materials, it is essential to separate the predictions of the underlying equations from the uncertainty introduced in approximations used in computation. Working toward that goal, here we have developed a code, called dirac-fp , which is based directly on solving the Dirac-Kohn-Sham equations and uses the full-potential linear muffin-tin orbital (FP-LMTO) approach to electronic structure. In order to assess the performance of dirac-fp , we perform calculations on three different face-centered cubic materials using different approximate treatments of relativity: the scalar relativistic (SR) approach commonly used in most solid-state DFT codes, the scalar relativistic plus spin-orbit coupling corrections (SR+SO) approach which includes spin-orbit coupling self-consistently using the SR states inside the muffin tins, and the Dirac-Kohn-Sham (Dirac) approach implemented in dirac-fp . Performing calculations on thorium, in which relativistic effects should be strong, aluminum, in which relativistic effects should be negligible, and gold, in which relativistic effects play an intermediate role, we find that the Dirac approach is able to provide theoretically consistent results in the electronic structure and ground-state properties across all three materials.

3-dimensional systems↗
DOE OSTI2016

SU-D-206-02: Evaluation of Partial Storage of the System Matrix for Cone Beam Computed Tomography Using a GPU Platform

Purpose: Iterative reconstruction algorithms in computed tomography (CT) require a fast method for computing the intersections between the photons’ trajectories and the object, also called ray-tracing or system matrix computation. This work evaluates different ways to store the system matrix, aiming to reconstruct dense image grids in reasonable time. Methods: We propose an optimized implementation of the Siddon’s algorithm using graphics processing units (GPUs) with a novel data storage scheme. The algorithm computes a part of the system matrix on demand, typically, for one projection angle. The proposed method was enhanced with accelerating options: storage of larger subsets of the system matrix, systematic reuse of data via geometric symmetries, an arithmetic-rich parallel code and code configuration via machine learning. It was tested on geometries mimicking a cone beam CT acquisition of a human head. To realistically assess the execution time, the ray-tracing routines were integrated into a regularized Poisson-based reconstruction algorithm. The proposed scheme was also compared to a different approach, where the system matrix is fully pre-computed and loaded at reconstruction time. Results: Fast ray-tracing of realistic acquisition geometries, which often lack spatial symmetry properties, was enabled via the proposed method. Ray-tracing interleaved with projection and backprojection operations required significant additional time. In most cases, ray-tracing was shown to use about 66 % of the total reconstruction time. In absolute terms, tracing times varied from 3.6 s to 7.5 min, depending on the problem size. The presence of geometrical symmetries allowed for non-negligible ray-tracing and reconstruction time reduction. Arithmetic-rich parallel code and machine learning permitted a modest reconstruction time reduction, in the order of 1 %. Conclusion: Partial system matrix storage permitted the reconstruction of higher 3D image grid sizes and larger projection datasets at the cost of additional time, when compared to the fully pre-computed approach. This work was supported in part by the Fonds de recherche du Quebec - Nature et technologies (FRQ-NT). The authors acknowledge partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council of Canada (Grant No. 432290).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect utilization of computational power make FN-DMC ideally positioned to leverage new advances in computing to address increasingly complex scientific problems. Even though the method is widely used as a computational gold standard, reproducibility across the numerous FN-DMC code implementations has yet to be demonstrated. This difficulty stems from the diverse array of DMC algorithms and trial wave functions, compounded by the method’s inherent stochastic nature. Here, this study represents a community-wide effort to assess the reproducibility of the method, affirming that yes, FN-DMC is reproducible (when handled with care). Using the water–methane dimer as the canonical test case, we compare results from eleven different FN-DMC codes and show that the approximations to treat the non-locality of pseudopotentials are the primary source of the discrepancies between them. In particular, we demonstrate that, for the same choice of determinantal component in the trial wave function, reliable and reproducible predictions can be achieved by employing the T-move, the determinant locality approximation, or the determinant T-move schemes, while the older locality approximation leads to considerable variability in results. These findings demonstrate that, with appropriate choices of algorithmic details, fixed-node DMC is reproducible across diverse community codes—highlighting the maturity and robustness of the method as a tool for open and reliable computational science.

Della Pia, Flaviano [Univ. of Cambridge (United Ki↗
DOE OSTI2018

A Monte Carlo volumetric-ray-casting estimator for global fluence tallies on GPUs

A Monte Carlo fluence estimator has been designed to take advantage of the computational power of graphical processing units (GPUs). This new estimator, termed the volumetric-ray-casting estimator, is an extension of the expectation estimator. It can be used as a replacement of the track-length estimator for the estimation of global fluence. Calculations for this estimator are performed on the GPU while the Monte Carlo random walk is performed on the central processing unit (CPU). This method lowers the implementation cost for GPU acceleration of existing Monte Carlo particle transport codes as there is little modification of the particle history logic flow. Three test problems have been evaluated to assess the performance of the volumetric-ray-casting estimator for neutron transport on GPU hardware in comparison to the standard track-length estimator on CPU hardware. Evaluation of neutron transport through air in a criticality accident scenario showed that the volumetric-ray-casting estimator achieved 23 times the performance of the track-length estimator using a single core CPU paired with a GPU and 15 times the performance of the track-length estimator using an eight core CPU paired with a GPU. Finally, simulation of a pressurized water reactor fuel assembly showed that the performance improvement was 6 times within the fuel and 7 times within the control rods using an eight core CPU paired with a single GPU.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

A model for trapping and re-solution regarding intra-granular bubbles in UO 2 , linked to atomic-scale simulations

In the literature, a clear definition of the irradiation re-solution frequency of gas from bubbles in the UO 2 fuel is absent. Moreover, for intra-granular bubbles, a detailed calculation of the cumulated displaced gas quantities in function of the distance from the radius of the bubble after a re-solution event has never been published. The assessment of these two elements is very useful if we want to increase the adherence of fission gas release codes to our present knowledge of the behavior of fission gases. Hence, we suggest to link the definition of the re-solution frequency to atomic-scale simulations. Furthermore, we present the cumulated displaced gas quantities obtained from Molecular Dynamics calculations, from which we have derived a re-solution profile that can be exploited to better consider the irradiation re-solution phenomenon inside Fission Gas Release codes. On top of that, we have built a new trapping/re-solution model for intra-granular bubbles linked to Molecular Dynamics simulations that can be easily incorporated into Fission Gas Release codes. In conclusion, we also check that the model is properly built through the comparison of the new model against a reference.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Historical perspectives of BEPU research in US

Civilian nuclear energy started in earnest in the 1950s and experienced rapid growth in 1960-80s with increasingly larger reactors. These reactors were initially regulated based on the experience from the smaller reactors, but this could not be applied to the larger power reactors. Therefore, in 1974 the US Nuclear Regulatory Commission set up safety requirements based on defense in depth in 10 CFR 50.46, and set of guidance in 10 CFR 50 presented in Appendix K, for models and simulations of reactor safety analyses, to ensure conservatism in predicted safety parameters. These methods resulted in both conservative safety margins as well as economic and operational penalties. In the late 1970s and early 1980s, a large number of experiential programs provided data that allowed for the creation of best estimate models. These best estimate models showed the conservatism in Appendix K models. In 1988-89, USNRC modified the regulations and allowed the use of best estimate models provided they were coupled to a reliable and defensible measure of uncertainty in the prediction of safety parameters. This change in regulation strongly encouraged global activity for the development of best estimate codes and methods. To aide in this development, the USNRC provided one acceptable approach, the Code Scaling, Acceptability and Uncertainty Evaluation Methodology (CSAU). This approach was later refined in the Evaluation Model Development and Assessment Process (EMDAP).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Radiation characterization summary for the WSMR fast burst reactor environment at the 6-inch location

The characterization of the neutron, prompt gamma-ray, and delayed gamma-ray radiation fields for the White Sands Missile Range (WSMR) Fast Burst Reactor, also known as molybdenum-alloy Godiva (Molly-G) has been assessed at the 6-inch irradiation location. The neutron energy spectra, uncertainties, and common radiation metrics are presented. Code-dependent recommended constants are given to facilitate the conversion of various dosimetry readings into radiation metrics desired by experimenters. The Molly-G core was designed and configured similarly to Godiva II, as an unreflected, unmoderated, cylindrical annulus of uranium-molybdenum-alloy fuel with molybdenum loading of 10%. At the 6-inch position, the axial fluence maximum is about 2.4×10 13 n/cm 2 per MJ of reactor energy; about 0.1% of the neutron fluence is below 1 keV and 96% is above 100 keV. The 1-MeV Damage-Equivalent Silicon (DES) fluence is estimated at 2.2×10 13 n/cm 2 per MJ of reactor energy. The prompt gamma-ray dose is roughly 2.5E+03 rad(Si) per MJ and the delayed gamma-ray dose is about 1.3E+03 rad(Si) per MJ.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Evaluation of PBR Spent Fuel Criticality and Dose Rate Compliance for Storage and Transportation

Spent tri-structural isotropic (TRISO)–based fuels have a strong track record in storage and transportation without documented incidents. This work seeks to reduce uncertainty to aid in more informed spent fuel management of TRISO-based fuels by modeling both fresh and spent pebble bed reactor (PBR) fuel and comparing the results to the regulatory standards from 10 CFR 71. SCALE was used for all modeling due to it having fast and accurate methods for handling PBR fuel modeling, as well as having an efficient method for shielding calculations in monaco with automated variance reduction using importance calculations (MAVRIC), which utilizes the consistent adjoint-driven importance sampling (CADIS) and the forward-weighted consistent adjoint-driven importance sampling (FW-CADIS) methods. KENO-VI was used for all criticality calculations, TSUNAMI was used for uncertainty quantification on k-effective, TRITON and the Oak Ridge isotope generation code (ORIGEN) were both used for depletion of the fuel, and MAVRIC was used for shielding calculations. For criticality assessments, this study focused on the requirement that the value of the neutron multiplication factor, k-effective (k-eff), would not exceed a peak value of 0.95, including uncertainty, with 95% confidence. Criticality was initially examined by modeling fresh fuel from three different designs—HTR-10 fuel, PBMR-400 fuel, and demonstration fuel representative of a TRISO-fueled modern high-temperature gas reactor (HTGR) design, henceforth referred to as Demo HTGR—and placing them into various sized containers with conditions described in 10 CFR 71 to quantify the peak k-eff state. When the peak value of 0.95 k-eff was exceeded, mitigation methods were examined in those scenarios. Burnup credit, pebble displacement in areas of strong neutron multiplication, and random pebble replacement using pebbles of various compositions and replacement fractions were examined. In summary, the criticality of PBR fuels can be well accounted for by restricting container size, taking credit for burnup, or by displacing/replacing pebbles. Uncertainty of the k-eff due to nuclear data uncertainties was recorded at ~0.6644%Δk/k, or roughly 664% mil (pcm). The nuclear data–induced uncertainty was relatively small and should not require significant modification in the design to be accounted for. Revisions to the evaluated nuclear data file values have been shown to have a larger impact than nuclear data–induced uncertainty. For dose rate aspects, U.S. Nuclear Regulatory Commission regulations require a maximum dose rate of 10 millirem per hour (mrem/h) at 2 meters. In examining the dose rate behavior of spent PBR fuel, the representative Demo HTGR fuel was modeled exclusively due to it possessing the highest target burnup of the examined fuels. Equilibrium cycle modeling methods were used to produce a higher-fidelity discharge isotopic composition than simple assumptions, such as reflected pebbles. The discharge composition was used as a source term in the fixed-source transport shielding calculations, and dose rates were calculated at 2 m for the shortest possible cooling time. The low concentration of fuel material led to dose rates that were in line with regulatory limits, despite the high burnup when compared to traditional light water reactor fuels. In conclusion, the methods employed in this study would require more work to further verify and validate and are limited to the criticality and dose rate analyses performed.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

SU-G-201-13: Investigation of Dose Variation Induced by HDR Ir-192 Source Global Shift Within the Varian Ring Applicator Using Monte Carlo Methods

Purpose: The Varian tandem and ring applicators are used to deliver HDR Ir-192 brachytherapy for cervical cancer. The source path within the ring is hard to predict due to the larger interior ring lumen. Some studies showed the source could be several millimeters different from planned positions, while other studies demonstrated minimal dosimetric impact. A global shift can be applied to limit the effect of positioning offsets. The purpose of this study was to assess the necessities of implementing a global source shift using Monte Carlo (MC) simulations. Methods: The MCNP5 radiation transport code was used for all MC simulations. To accommodate TG-186 guidelines and eliminate inter-source attenuation, a BrachyVision plan with 10 dwell positions (0.5cm step sizes) was simulated as the summation of 10 individual sources with equal dwell times for simplification. To simplify the study, the tandem was also excluded from the MC model. Global shifts of ±0.1, ±0.3, ±0.5 cm were then simulated as distal and proximal from the reference positions. Dose was scored in water for all MC simulations and was normalized to 100% at the normalization point 0.5 cm from the cap in the ring plane. For dose comparison, Point A was 2 cm caudal from the buildup cap and 2 cm lateral on either side of the ring axis. With seventy simulations, 108 photon histories gave a statistical uncertainties (k=1) <2% for (0.1 cm)3 voxels. Results: Compared to no global shift, average Point A doses were 0.0%, 0.4%, and 2.2% higher for distal global shifts, and 0.4%, 2.8%, and 5.1% higher for proximal global shifts, respectively. The MC Point A doses differed by < 1% when compared to BrachyVision. Conclusion: Dose variations were not substantial for ±0.3 cm global shifts, which is common in clinical practice.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Multi-choice Viromics Pipeline (MVP) v1

MVP stands for Multi-choice Viromics Pipeline. It is a pipeline that utilizes a suite of state-of-art tools: geNomad to identify viruses, proviruses, and plasmids in sequencing data, CheckV to assess the quality, and completeness of identified viral genomes, including identification of host contamination for integrated proviruses, A custom code for a rapid genome clustering based on pairwise ANI, Bowtie2, Samtools, and CoverM to calculate coverage of individual viral genomes by read mapping, A custom code to create a vOTU table of abundance, MMseqs2 to compare viral proteins to multiple databases. It provides a quick, and intuitive pipeline to get viral sequences and corresponding properties that can be used for downstream analyses.

Roux, Simon↗
DOE OSTI2021

Five key aspects of metaproteomics as a tool to understand functional interactions in host-associated microbiomes

Host-associated microbial communities (microbiomes) play critical roles in human, animal, and plant health and development. However, interactions between the host, members of the microbiome, and invading pathogens are in most cases still poorly understood. Such interactions are multidimensional and can alter the taxonomic composition and/or the functional metabolic activities of the microbiome in response to disease or treatment conditions. For example, after 2 days of antibiotic treatment, the mouse gut microbiome is altered and more susceptible to invasion by the pathogen Clostridioides difficile. Studies of these multidimensional interactions have been fueled by the ability to use high-throughput sequencing of phylogenetic marker genes to profile microbial community composition and shotgun metagenomics to profile functional potential. However, many protein-coding genes predicted from metagenomes are not necessarily expressed under a given condition, and thus, it is difficult to assess the activities and functional interactions in microbial communities based on DNA sequencing data alone. The physiological and pathological processes expressed in these communities under specific conditions are better reflected by the abundances of transcripts or proteins. In this Pearl, we provide a brief introduction to metaproteomics, which is a tool for the large-scale analysis of proteins in microbiomes that allows researchers to address a diversity of questions related to functions and interactions in microbiomes. The term “metaproteomics” was first used in 2004 for “the large-scale characterization of the entire protein complement of environmental microbiota at a given point in time”, and since then, a large array of metaproteomics approaches have been developed. Our objective in this Pearl is to highlight what we feel are 5 essential elements to be considered for a metaproteomics research campaign and to introduce nonexpert readers to the topic without going into too much technical detail.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

PFLOTRAN-RepoTREND Source Term Comparison Summary.

Code inter-comparison studies are useful exercises to verify and benchmark independently developed software to ensure proper function, especially when the software is used to model high-consequence systems which cannot be physically tested in a fully representative environment. This summary describes the results of the first portion of the code inter-comparison between PFLOTRAN and RepoTREND, which compares the radionuclide source term used in a typical performance assessment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Summary of LANL FY19 Technical Interface Coordination with SHINE

In FY19, Los Alamos National Laboratory (LANL) provided technical support for SHINE emergent needs and technical interface coordination including coordination of SHINE CFD and thermal hydraulics conference calls, Mo-99 meetings and reviews, national laboratory conference calls, and program management activities such as reporting and tracking requirements for current FY19 activities. LANL has also provided general technology consultation support for emerging issues. LANL has participated in the bi-weekly conference calls with SHINE and other national laboratories regarding LANL’s current activities. Activities discussed include FY18 carryover items including the ANSYS Fluent-Nek5000 comparison study (for assessment of Nek5000 for coupled calculations), Supo 3-D CFD model geometry validation, and releasing CFD-MCNP coupled codes for the generic solution vessel simulations. Also, additional mid-year funded activities discussed during these conference calls include the ANL bubble experiment #2 collaboration. SHINE had a general technology consultation request in FY19. SHINE inquired about LANL’s capability to measure enrichment percentage of uranium samples, however, additional information is needed to continue. The meeting minutes for these activities are shown in Appendix A. LANL has also been providing monthly updates on the laboratory SharePoint site (managed by Pacific Northwest National Laboratory) regarding current FY19 activities. Monthly updates include current activity milestone and deliverable status, completion date updates and variances if applicable, and actual cost at the task dependent activity level. LANL attended several Mo-99 meetings and reviews in FY19. LANL attended the FY19 Mo-99 Laboratory Mid-Year Program and Financial Review at Argonne National Laboratory (ANL) on March 20-21, 2019, as well as the FY19 Mo-99 Program Meeting and Mid-Year Financial Review in Chicago, IL on April 29-30, 2019. LANL also attended the FY20 Laboratory Work Package Planning Meeting at ANL on June 4-6, 2019.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

SURF Model Resolution in xRage Code

A key issue for detonation wave simulations with a reactive burn model is the resolution needed for the reaction zone. The reaction-zone width is a physical length scale. For plastic-bonded explosives, it is small (on the order of 100 microns) but affects important detonation properties such as the detonation speed. Even with adaptive mesh refinement, a well resolved reaction zone is computationally expensive. Here we consider the trade-off between computational expense and accuracy when the resolution of the reaction zone is varied for simulations with the xRage code of PBX 9501 with the SURF burn model and of PBX 9502 with the SURFplus burn model. For assessing shock initiation, the numerical Pop plot is simulated, and for assessing propagating detonation waves, the cylinder test is used as a test problem. The reaction-zone resolution is varied from a cell size of 6.25 to 200 microns, and key properties of the solutions are compared. With 6 micron resolution, the numerical solution is near mesh converged and can be used to judge the accuracy of the coarser resolution simulations. For the propagating detonation wave in the cylinder test, at 200 microns the detonation speed is low by a couple of per cent. In terms of cpu-hours, the finest resolution is about a factor of 100 more expensive than the coarsest resolution.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗