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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Development of a Smart Signal Detection Method for Cyclic Voltammetry via Artificial Neural Intelligence

The electrorefiner (ER) is the heart of pyroprocessing technology which is a high-temperature method for separating uranium from Used Nuclear Fuel (UNF). It is important to improve this technology with respect to nuclear materials detection and accountability. Artificial Neural Intelligence (ANI) is a novel data analysis and simulation method that can be applied to electrochemical data sets. This computational code, which has been performed using the commercial software MATLAB, can be trained to generalize adequate electrical current and potential simulated data sets for the unseen data with a high accuracy of prediction. For this purpose, a massive collection of cyclic voltammetry (CV) data sets by Hoover (2014), for 0.5, 1, 2.5, and 5 wt% of zirconium chloride in LiCl-KCl molten salt with different scan rates at 773 K has been considered. The computer is trained via ANI to predict the unseen data after providing suitable hidden layers and validation numbers. In addition, this work can trace the CV plot for a blind condition by interpolating between two simulated data set. The different hidden layers with various neurons (from 5 to 30) at several validation numbers (from 5 to 30) has been studied and the average percent error between experimental and theoretical data for 0.5 wt% with 200 and 450 mV/s has been calculated. Preliminary results demonstrate that if the number of hidden layers increases from one to three, the average error falls down from 44% to around 8%. The best condition which gives a minimum average percent error has been discovered and the simulated CV graph has been compared with the experimental data. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

The implementation and validation of the adaptive buffered force (AdBF) quantum‐mechanics/molecular‐mechanics (QM/MM) method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing QM‐MM interface errors by discarding forces near the boundary according to the buffered force‐mixing approach. New adaptive thermostats, needed by force‐mixing methods, are also implemented. Different variants of the method are benchmarked by simulating the structure of bulk water, water autoprotolysis in the presence of zinc and dimethyl‐phosphate hydrolysis using various semiempirical Hamiltonians and density functional theory as the QM model. It is shown that with suitable parameters, based on force convergence tests, the AdBF QM/MM scheme can provide an accurate approximation of the structure in the dynamical QM region matching the corresponding fully QM simulations, as well as reproducing the correct energetics in all cases. Adaptive unbuffered force‐mixing and adaptive conventional QM/MM methods also provide reasonable results for some systems, but are more likely to suffer from instabilities and inaccuracies. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Lithium-ion battery physics and statistics-based state of health model

A pseudo-2d model using COMSOL Multiphysics® software is developed to simulate performance and performance degradation of Li-ion batteries consisting of layered and olivine cathodes with graphite anode when subjected to peak shaving grid service. Multiple degradation pathways are considered, including solid electrolyte interphase (SEI) formation and breakdown at the anode, cathode dissolution and its synergistic effect on SEI formation at the anode. The model is validated by simulating commercial cylindrical cell performance. A global model is developed to simulate performance across all chemistries, along with individual chemistry models using global model parameters as initial values. There is good agreement between these models for various optimization parameters such as SEI equilibrium potential, cathode dissolution exchange current density, solvent diffusivity in the SEI and SEI ionic conductivity. To circumvent time constraints related to the COMSOL model, a 0d global model is developed which fits data well and provides more clarity on differences in cathode dissolution exchange current density. Again, good agreement for various optimization parameters is obtained among the COMSOL global & individual chemistry models and the 0-d model. The lessons learned from the physics-based model is used to develop a top down statistics-based model using current, voltage and anode volumetric change per mole lithium intercalated, along with their interactions as degradation predictors. This model predicts out of sample degradation for multiple grid services and electric vehicle drive cycle with high accuracy and provides the pathway to develop an efficient battery management system combining machine learning and findings from physics-based computationally intensive algorithms.

Crawford, Aladsair J.↗
DOE OSTI2014

SU-E-T-123: Dosimetric Comparison Between Portrait and Landscape Orientations in Radiochromic Film Dosimetry

Purpose: To compare the dosimetric properties of radiochromic films with different orientation. Methods: A sheet of EBT3 film was cut into eight pieces with the following sizes: 15×15 cm2 (one piece), 5x15 cm{sup 2} (two) and 4×5 cm{sup 2} (five). A set of two EBT3 sheets was used at each dose level. Two sets were used changing the delivered doses (1 and 2 Gy). The 5×15 cm{sup 2} pieces were rotated by 90 degrees in relation to each other, such that one had landscape orientation and the other had portrait orientation. All 5×15 cm2 pieces were irradiated with their long side aligned with the x-axis of the radiation field. The 15×15 cm{sup 2} pieces were irradiated rotated at 90 degrees to each other. Five pieces, (a total of ten from two sheets) were used to obtain a calibration curve. The irradiated films were scanned using an Epson ES-2200 scanner and were analyzed using ImageJ software. In this study, no correction was applied for the nonuniform scanner signal that is evident in the direction of the scanner lamp. Each film piece was scanned both in portrait and landscape orientations. Dosimetric comparisons of the beam profiles were made in terms of the film orientations (portrait and landscape) and scanner bed directions (perpendicular and parallel to the scanner movement). Results: In general, portrait orientation exhibited higher noise than landscape and was adversely affected to a great extent by the nonuniformity in the direction of the scanner lamp. A significant difference in the measured field widths between the perpendicular and parallel directions was found for both orientations. Conclusion: Without correction for the nonuniform scanner signal in the direction of the scanner lamp, a landscape orientation is preferable. A more detailed investigation is planned to evaluate quantitatively the effect of orientation on the dosimetric properties of a film.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Multi-institutional Feasibility Study of a Fast Patient Localization Method in Total Marrow Irradiation With Helical Tomotherapy: A Global Health Initiative by the International Consortium of Total Marrow Irradiation

Purpose: To develop, characterize, and implement a fast patient localization method for total marrow irradiation. Methods and Materials: Topographic images were acquired using megavoltage computed tomography (MVCT) detector data by delivering static orthogonal beams while the couch traversed through the gantry. Geometric and detector response corrections were performed to generate a megavoltage topogram (MVtopo). We also generated kilovoltage topograms (kVtopo) from the projection data of 3-dimensional CT images to reproduce the same geometry as helical tomotherapy. The MVtopo imaging dose and the optimal image acquisition parameters were investigated. A multi-institutional phantom study was performed to verify the image registration uncertainty. Forty-five MVtopo images were acquired and analyzed with in-house image registration software. Results: The smallest jaw size (front and backup jaws of 0) provided the best image contrast and longitudinal resolution. Couch velocity did not affect the image quality or geometric accuracy. The MVtopo dose was less than the MVCT dose. The image registration uncertainty from the multi-institutional study was within 2.8 mm. In patient localization, the differences in calculated couch shift between the registration with MVtopo-kVtopo and MVCT-kVCT images in lateral, cranial–caudal, and vertical directions were 2.2 ± 1.7 mm, 2.6 ± 1.4 mm, and 2.7 ± 1.1 mm, respectively. The imaging time in MVtopo acquisition at the couch speed of 3 cm/s was <1 minute, compared with ≥15 minutes in MVCT for all patients. Conclusion: Whole-body MVtopo imaging could be an effective alternative to time-consuming MVCT for total marrow irradiation patient localization.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Kilovoltage Imaging of Implanted Fiducials to Monitor Intrafraction Motion With Abdominal Compression During Stereotactic Body Radiation Therapy for Gastrointestinal Tumors

Purpose: To assess intrafraction respiratory motion using a commercial kilovoltage imaging system for abdominal tumor patients with implanted fiducials and breathing constrained by pneumatic compression during stereotactic body radiation therapy (SBRT). Methods and Materials: A pneumatic compression belt limited respiratory motion in 19 patients with radiopaque fiducials in or near their tumor during SBRT for abdominal tumors. Kilovoltage images were acquired at 5- to 6-second intervals during treatment using a commercial system. Intrafractional fiducial displacements were measured using in-house software. The dosimetric effect of the observed displacements was calculated for 3 sessions for each patient. Results: Intrafraction displacement patterns varied between patients and between individual treatment sessions. Averaged over 19 patients, 73 sessions, 7.6% of craniocaudal displacements exceeded 0.5 cm, and 1.2% exceeded 0.75 cm. The calculated single-session dose to 95% of gross tumor volume differed from planned by an average of −1.2% (range, −11.1% to 4.8%) but only for 4 patients was the total 3-session calculated dose to 95% of gross tumor volume more than 3% different from planned. Conclusions: Our pneumatic compression limited intrafractional abdominal target motion, maintained target position established at setup, and was moderately effective in preserving coverage. Commercially available intrafractional imaging is useful for surveillance but can be made more effective and reliable.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Investigation of zinc recovery by hydrogen reduction assisted pyrolysis of alkaline and zinc-carbon battery waste

Highlights: • Recycling of alkaline and zinc-carbon battery waste by pyrolysis. • Thermodynamic investigation for hydrogen reduction of alkaline battery waste. • Recovery of Zn as submicron particle from alkaline battery waste. • Production of manganese oxide particles from alkaline battery waste. • Controlling oxidation state of manganese oxide product in the process. - Abstract: Zinc (Zn) recovery from alkaline and zinc-carbon (Zn-C) battery waste were studied by a laboratory scale pyrolysis process at a reaction temperature of 950 °C for 15–60 min residence time using 5%H{sub 2(g)}-N{sub 2(g)} mixture at 1.0 L/min gas flow rate. The effect of different cooling rates on the properties of pyrolysis residue, manganese oxide particles, were also investigated. Morphological and structural characterization of the produced Zn particles were performed. The battery black mass was characterized with respect to the properties and chemical composition of the waste battery particles. The thermodynamics of the pyrolysis process was studied using the HSC Chemistry 5.11 software. A hydrogen reduction reaction of the battery black mass (washed with Milli-Q water) takes place at the chosen temperature and makes it possible to produce fine Zn particles by rapid condensation following the evaporation of Zn from the pyrolysis batch. The amount of Zn that can be separated from the black mass increases by extending the residence time. Recovery of 99.8% of the Zn was achieved at 950 °C for 60 min residence time using 1.0 L/min gas flow rate. The pyrolysis residue contains MnO and Mn{sub 2}O{sub 3} compounds, and the oxidation state of manganese can be controlled by cooling rate and atmosphere. The Zn particles exhibit spherical and hexagonal particle morphology with a particle size varying between 200 nm and 3 µm. However the particles were formed by aggregation of nanoparticles which are primarily nucleated from the gas phase.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

E3SM‐GCAM: A Synchronously Coupled Human Component in the E3SM Earth System Model Enables Novel Human‐Earth Feedback Research

Abstract Modeling human‐environment feedbacks is critical for assessing the effectiveness of climate change mitigation and adaptation strategies under a changing climate. The Energy Exascale Earth System Model (E3SM) now includes a human component, with the Global Change Analysis Model (GCAM) at its core, that is synchronously coupled with the land and atmosphere components through the E3SM coupling software. Terrestrial productivity is passed from E3SM to GCAM to make climate‐responsive land use and CO 2 emission projections for the next 5‐year period, which are interpolated and passed to E3SM annually. Key variables affected by the incorporation of these feedbacks include land use/cover change, crop prices, terrestrial carbon, local surface temperature, and climate extremes. Regional differences are more pronounced than global differences because the effects are driven primarily by differences in land use. This novel system enables a new type of scenario development and provides a powerful modeling framework that facilitates the addition of other feedbacks between these models. This system has the potential to explore how human responses to climate change impacts in a variety of sectors, including heating/cooling energy demand, water management, and energy production, may alter emissions trajectories and Earth system changes. Plain Language Summary Earth system models help us understand how humans are changing the climate. Currently, these models do not include human systems, so predetermined greenhouse gas, aerosol, and land use change data are input to these models. These data do not reflect human responses to changes projected by Earth system models. We have added a human component to an Earth system model to represent human responses to environmental change and calculate corresponding greenhouse gas and land use change data instead of using predetermined data. Including this human component changes projections of land use, land carbon storage, and regional climate. Key Points We have incorporated a novel, advanceable human component in an Earth system model to simulate human‐Earth feedbacks Including terrestrial productivity feedbacks from the Earth to the human systems affects land change, crop prices, carbon, and climate Regional effects of including terrestrial productivity feedbacks are greater than global effects because land change is the main driver

E3SM↗
DOE OSTI2020

Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP

Here, we present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green’s function theory in the GW approximation with the Bethe–Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA–XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW–BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron–hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW–BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene–fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron–hole excited states of various characters on an equal footing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

ROI-Finder : machine learning to guide region-of-interest scanning for X-ray fluorescence microscopy

The microscopy research at the Bionanoprobe (currently at beamline 9-ID and later 2-ID after APS-U) of Argonne National Laboratory focuses on applying synchrotron X-ray fluorescence (XRF) techniques to obtain trace elemental mappings of cryogenic biological samples to gain insights about their role in critical biological activities. The elemental mappings and the morphological aspects of the biological samples, in this instance, the bacterium Escherichia coli ( E. Coli ), also serve as label-free biological fingerprints to identify E. coli cells that have been treated differently. The key limitations of achieving good identification performance are the extraction of cells from raw XRF measurements via binary conversion, definition of features, noise floor and proportion of cells treated differently in the measurement. Automating cell extraction from raw XRF measurements across different types of chemical treatment and the implementation of machine-learning models to distinguish cells from the background and their differing treatments are described. Principal components are calculated from domain knowledge specific features and clustered to distinguish healthy and poisoned cells from the background without manual annotation. The cells are ranked via fuzzy clustering to recommend regions of interest for automated experimentation. The effects of dwell time and the amount of data required on the usability of the software are also discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Architecture for Utility-Scale Multi-Chemistry Battery Energy Storage

The next generation of utility-scale energy storage will be composed of modular systems and autoconfiguring software. This is key to incorporating battery management systems (BMS) and power electronic converters (PEC) from multiple manufacturers into a cohesive single system. In this paper, an agent-based architecture which supports the integration of numerous BMSs and PECs is proposed. This architecture supports optimization and control of the entire system and can be used in many different energy storage technologies.

Smith, Mitchell↗
DOE OSTI2014

SU-E-J-53: Dosimetric Evaluation at Volumetric Modulated Arc Therapy for Treatment of Prostate Cancer Using Single Or Double Arcs

Purpose: Evaluate and compare retrospective prostate treatment plan using Volumetric Modulated Arc Therapy (RapidArc™ - Varian) technique with single or double arcs at COI Group. Methods: Ten patients with present prostate and seminal vesicle neoplasia were replanned as a target treatment volume and a prescribed dose of 78 Gy. A baseline planning, using single arc, was developed for each case reaching for the best result on PTV, in order to minimize the dose on organs at risk (OAR). Maintaining the same optimization objectives used on baseline plan, two copies for optimizing single and double arcs, have been developed. The plans were performed with 10 MV photon beam energy on Eclipse software, version 11.0, making use of Trilogy linear accelerator with Millenium HD120 multileaf collimator. Comparisons on PTV have been performed, such as: maximum, minimum and mean dose, gradient dose, as well as the quantity of monitor units, treatment time and homogeneity and conformity index. OARs constrains dose have been evaluated, comparing both optimizations. Results: Regarding PTV coverage, the difference of the minimum, maximum and mean dose were 1.28%, 0.7% and 0.2% respectively higher for single arc. When analyzed the index of homogeneity found a difference of 0.99% higher when compared with double arcs. However homogeneity index was 0.97% lower on average by using single arc. The doses on the OARs, in both cases, were in compliance to the recommended limits RTOG 0415. With the use of single arc, the quantity of monitor units was 10,1% lower, as well as the Beam-On time, 41,78%, when comparing double arcs, respectively. Conclusion: Concerning the optimization of patients with present prostate and seminal vesicle neoplasia, the use of single arc reaches similar objectives, when compared to double arcs, in order to decrease the treatment time and the quantity of monitor units.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

WE-D-18A-01: Evaluation of Three Commercial Metal Artifact Reduction Methods for CT Simulations in Radiation Therapy Treatment Planning

Purpose: To evaluate three commercial metal artifact reduction methods (MAR) in the context of radiation therapy treatment planning. Methods: Three MAR strategies were evaluated: Philips O-MAR, monochromatic imaging using Gemstone Spectral Imaging (GSI) dual energy CT, and monochromatic imaging with metal artifact reduction software (GSIMARs). The Gammex RMI 467 tissue characterization phantom with several metal rods and two anthropomorphic phantoms (pelvic phantom with hip prosthesis and head phantom with dental fillings), were scanned with and without (baseline) metals. Each MAR method was evaluated based on CT number accuracy, metal size accuracy, and reduction in the severity of streak artifacts. CT number difference maps between the baseline and metal scan images were calculated, and the severity of streak artifacts was quantified using the percentage of pixels with >40 HU error (“bad pixels”). Results: Philips O-MAR generally reduced HU errors in the RMI phantom. However, increased errors and induced artifacts were observed for lung materials. GSI monochromatic 70keV images generally showed similar HU errors as 120kVp imaging, while 140keV images reduced errors. GSI-MARs systematically reduced errors compared to GSI monochromatic imaging. All imaging techniques preserved the diameter of a stainless steel rod to within ±1.6mm (2 pixels). For the hip prosthesis, O-MAR reduced the average % bad pixels from 47% to 32%. For GSI 140keV imaging, the percent of bad pixels was reduced from 37% to 29% compared to 120kVp imaging, while GSI-MARs further reduced it to 12%. For the head phantom, none of the MAR methods were particularly successful. Conclusion: The three MAR methods all improve CT images for treatment planning to some degree, but none of them are globally effective for all conditions. The MAR methods were successful for large metal implants in a homogeneous environment (hip prosthesis) but were not successful for the more complicated case of dental artifacts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

2024 Workshop - Remote Sensing and Fluxes Upscaling for Real-world Impact - Tutorial v1

The software-tutorial was developed within the 2024 Remote Sensing and Fluxes Upscaling for Real-world Impact workshop as part of the hands-on session. The workshop was supported by AmeriFlux, National Ecological Observatory Network (NEON) and CarbonDew. The software provides basic tools to perform the following tasks: - gather remote sensing images using Google Earth Engine API; - gather flux data; - perform basic functions, such as plotting time-series, perform QA of the data, compute vegetation indices; - perform correlation analysis between flux data and remote sensing data; - perform flux predictions based on remote sensing data integrated in different modalities.

Falco, Nicola [Lawrence Berkeley National Laborato↗
DOE OSTI2012

Applying Human Factors Evaluation and Design Guidance to a Nuclear Power Plant Digital Control System

The United States (U.S.) nuclear industry, like similar process control industries, has moved toward upgrading its control rooms. The upgraded control rooms typically feature digital control system (DCS) displays embedded in the panels. These displays gather information from the system and represent that information on a single display surface. In this manner, the DCS combines many previously separate analog indicators and controls into a single digital display, whereby the operators can toggle between multiple windows to monitor and control different aspects of the plant. The design of the DCS depends on the function of the system it monitors, but revolves around presenting the information most germane to an operator at any point in time. DCSs require a carefully designed human system interface. This report centers on redesigning existing DCS displays for an example chemical volume control system (CVCS) at a U.S. nuclear power plant. The crucial nature of the CVCS, which controls coolant levels and boration in the primary system, requires a thorough human factors evaluation of its supporting DCS. The initial digital controls being developed for the DCSs tend to directly mimic the former analog controls. There are, however, unique operator interactions with a digital vs. analog interface, and the differences have not always been carefully factored in the translation of an analog interface to a replacement DCS. To ensure safety, efficiency, and usability of the emerging DCSs, a human factors usability evaluation was conducted on a CVCS DCS currently being used and refined at an existing U.S. nuclear power plant. Subject matter experts from process control engineering, software development, and human factors evaluated the DCS displays to document potential usability issues and propose design recommendations. The evaluation yielded 167 potential usability issues with the DCS. These issues should not be considered operator performance problems but rather opportunities identified by experts to improve upon the design of the DCS. A set of nine design recommendations was developed to address these potential issues. The design principles addressed the following areas: (1) color, (2) pop-up window structure, (3) navigation, (4) alarms, (5) process control diagram, (6) gestalt grouping, (7) typography, (8) terminology, and (9) data entry. Visuals illustrating the improved DCS displays accompany the design recommendations. These nine design principles serve as the starting point to a planned general DCS style guide that can be used across the U.S. nuclear industry to aid in the future design of effective DCS interfaces.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Efficient derivative computation for unsteady fatigue-constrained nonlinear aero-structural wind turbine blade optimization

Gradient-based optimization offers significant efficiency advantages for wind turbine blade design, but its application has often been limited by the cost and accuracy of finite-difference derivative calculations, especially when fatigue constraints are considered. In this work, we systematically compare and evaluate four differentiation techniques, namely algorithmic differentiation, implicit differentiation, sparsity exploitation, and parallelization, to determine their effectiveness in computing accurate gradients through time-domain aero-structural simulations. By integrating these techniques with unsteady nonlinear aerodynamic and structural models, we develop software designed for accurate gradient computation. We show that combining these techniques addresses memory and runtime challenges associated with long simulations required by design load cases. Specifically, the most effective combination reduces derivative computation wall time by over an order of magnitude compared to finite differencing while maintaining superior accuracy. We demonstrate this approach in a proof-of-concept aero-structural optimization of a wind turbine blade that improves the cost of energy by 12.78 %. This comparative study establishes a viable approach for fatigue-aware blade design that balances computational efficiency with modeling accuracy.

17 WIND ENERGY↗
DOE OSTI2016

Collaborative Project: Understanding Climate Model Biases in Tropical Atlantic and Their Impact on Simulations of Extreme Climate Events

Recent studies have revealed that among all the tropical oceans, the tropical Atlantic has experienced the most pronounced warming trend over the 20th century. Many extreme climate events affecting the U.S., such as hurricanes, severe precipitation and drought events, are influenced by conditions in the Gulf of Mexico and the Atlantic Ocean. It is therefore imperative to have accurate simulations of the climatic mean and variability in the Atlantic region to be able to make credible projections of future climate change affecting the U.S. and other countries adjoining the Atlantic Ocean. Unfortunately, almost all global climate models exhibit large biases in their simulations of tropical Atlantic climate. The atmospheric convection simulation errors in the Amazon region and the associated errors in the trade wind simulations are hypothesized to be a leading cause of the tropical Atlantic biases in climate models. As global climate models have resolutions that are too coarse to resolve some of the atmospheric and oceanic processes responsible for the model biases, we propose to use a high-resolution coupled regional climate model (CRCM) framework to address the tropical bias issue. We propose to combine the expertise in tropical coupled atmosphere-ocean modeling at Texas A&M University (TAMU) and the coupled land-atmosphere modeling expertise at Pacific Northwest National Laboratory (PNNL) to develop a comprehensive CRCM for the Atlantic sector within a general and flexible modeling framework. The atmospheric component of the CRCM will be the NCAR WRF model and the oceanic component will be the Rutgers/UCLA ROMS. For the land component, we will use CLM modified at PNNL to include more detailed representations of vegetation and soil hydrology processes. The combined TAMU-PNNL CRCM model will be used to simulate the Atlantic climate, and the associated land-atmosphere-ocean interactions at a horizontal resolution of 9 km or finer. A particular focus of the model development effort will be to optimize the performance of WRF and ROMS over several thousand of cores by focusing on both the parallel communication libraries and the I/O interfaces, in order to achieve the sustained throughput needed to perform simulations on such fine resolution grids. The CRCM model will be developed within the framework of the Coupler (CPL7) software that is part of the NCAR Community Earth System Model (CESM). Through efforts at PNNL and within the community, WRF and CLM have already been coupled via CPL7. Using the flux coupler approach for the whole CRCM model will allow us to flexibly couple WRF, ROMS, and CLM with each model running on its own grid at different resolutions. In addition, this framework will allow us to easily port parameterizations between CESM and the CRCM, and potentially allow partial coupling between the CESM and the CRCM. TAMU and PNNL will contribute cooperatively to this research endeavor. The TAMU team led by Chang and Saravanan has considerable experience in studying atmosphere-ocean interactions within tropical Atlantic sector and will focus on modeling issues that relate to coupling WRF and ROMS. The PNNL team led by Leung has extensive expertise in atmosphere-land interaction and will be responsible for improving the land surface parameterization. Both teams will jointly work on integrating WRF-ROMS and WRF-CLM to couple WRF, ROMS, and CLM through CPL7. Montuoro of the TAMU Supercomputing Center will be responsible for improving the MPI and Parallel IO interfaces of the CRCM. Both teams will contribute to the design and execution of the proposed numerical experiments and jointly perform analysis of the numerical experiments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Verification and Validation of the Stakeholder Tool for Assessing Radioactive Transportation (START) – 22323

The U.S. Department of Energy (DOE) Office of Integrated Waste Management is planning for the eventual transportation, storage, and disposal of spent nuclear fuel (SNF) and high-level radioactive waste (HLW) from nuclear power plant and DOE sites. The Stakeholder Tool for Assessing Radioactive Transportation (START) is a web-based, geospatial decision-support tool developed for evaluating routing options and other aspects of transporting SNF and HLW, covering rail, truck, barge, and intermodal infrastructure and operations in the continental United States. The verification and validation (V&V) process is intended to independently assess START to provide confidence in the ability of START to accurately provide intended results. The V&V process checks the START tool using a variety of methods, ranging from independent hand calculations to comparison of START performance and results to those of other codes. The V&V activity was conducted independently from the START development team with opportunities to provide feedback and collaborate throughout the process. The V&V analyzed attributes of transportation routes produced by START, including route distance and both population and population density captured within buffer zones around routes. Population in the buffer zone, population density in the buffer zone, and route distance were all identified as crucial outputs of the START code and were subject to V&V tasks. Some of the improvements identified through the V&V process were standardizing the underlying population data in START, changing the projection of the population raster data, and changes to the methodology used for population density to improve its applicability for expected users. This collaboration also led to suggested improvements to some of the underlying shape file segments within START. A formal series of test routes went through the V&V process from START version 3.2.1 following the implementation of the recommended improvements to START. The V&V of the buffer zone population and distance reported in START were achieved by utilizing a custom workflow developed in QGIS. This platform was chosen because it is fully independent of START. The buffer zone population and route distances in START showed excellent agreement to independent V&V test results. Over 200 route test cases were run; in all cases, the percent difference in the population within the buffer zone was less than +/- 5%, and the majority of cases were below +/- 1%. These cases were also duplicated in ArcMap, which is Environmental Systems Research Institute’s (ESRI) GIS desktop application. The ArcMap results also show good agreement; however, they cannot be considered independent of START because START also uses ESRI software. The V&V tasks are currently addressing population density and estimated radiation dose in START as well as implementing further automation of the V&V process to allow larger suites of test routes to be run more easily and quickly by less experienced GIS users. These improvements to the V&V process will make it a valuable tool for the development team and the stakeholders so that each new iteration of START can easily be checked for quality and consistency. This paper and presentation will describe the V&V process, findings and implications, and ongoing V&V activities.

START, DOE, Transporation, dose, GIS↗