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Residue Specific Characterization of Electrostatics, Conformational Heterogeneity, and Dynamics of Electron Transfer Proteins with Linear and Nonlinear Infrared Spectroscopy. Final Report

The goal of this research project was to further our understanding of biological electron transfer through the development and application of new methods for studying proteins and their complexes with high spatial and temporal detail. The approach was based on incorporation of reporter bonds with distinct vibrational frequencies at specific locations in proteins and their characterization through the interaction of the bonds with pulses of infrared light. The project focused on the proteins plastocyanin (Pc) and cytochrome (cyt) f, two electron transfer partners in photosynthesis. The first thrust of the project was the incorporation of carbon deuterium bonds as non-perturbative probes at a ligand to the copper ion of Pc and their use to detect changes in the bonding due to the number of electrons at the metal and how the bonding changes upon association with cyt f. Toward developing more advanced approaches to characterize proteins, we incorporated a stronger reporter, the cyano group of cyanophenylalanine, at several locations in Pc and measured the frequency dynamics in the absence and presence of cyt f. The acquired data improved the current model for the protein complex. Notably, the data indicated that the majority of the population is involved in a loosely bound complex, providing insight into the nature of the ensembles formed by electron transfer protein complexes that is not available via other approaches. In addition to learning about the protein complex, we made strides toward developing and improving the new experimental approach to study highly dynamic behaviors of proteins.

59 BASIC BIOLOGICAL SCIENCES↗

Theoretical Analysis of Fractional Viscoelastic Flow in Circular Pipes: General Solutions

Fractional calculus is a relatively old yet emerging field of mathematics with the widest range of engineering and biomedical applications. Despite being an incredibly powerful tool, it, however, requires promotion in the engineering community. Rheology is undoubtedly one of the fields where fractional calculus has become an integral part of cutting-edge research. There exists extensive literature on the theoretical, experimental, and numerical treatment of various fractional viscoelastic flows in constraint geometries. However, the general theoretical approach that unites several most commonly used models is missing. Here we present exact analytical solutions for fractional viscoelastic flow in a circular pipe. We find velocity profiles and shear stresses for fractional Maxwell, Kelvin–Voigt, Zener, Poynting–Thomson, and Burgers models. The dynamics of these quantities are studied with respect to normalized pipe radius, fractional orders, and elastic moduli ratio. Three different types of behavior are identified: monotonic increase, resonant, and aperiodic oscillations. The models developed are applicable in the widest material range and allow for the alteration of the balance between viscous and elastic properties of the materials.

Gritsenko, Dmitry (ORCID:0000000248181512)↗

Multi-omics Characterization of the Host Response to COVID-19

This project is a multi-disciplinary collaboration between investigators at PNNL with expertise in mass spectrometry (MS)-based omics technology development, omics measurement methods development and application, statistics, machine learning and integration of disparate datasets for a systems-level understanding, and expertise in pathogenic coronaviruses, and investigators at the University of Wisconsin-Madison (UW-Madison) with expertise in pathogenic respiratory viruses (e.g. influenza). The goal of this project is to obtain a comprehensive picture of the human host factors critical for the outcome of SARS-CoV-2 infection. We will generate broad untargeted multi-omics profiles using both state-of-the-art and novel instrumentation and approaches to enable the identification of the molecular mechanisms and host response pathways that impact human COVID-19 outcomes. We anticipate these results will lead to the generation of biomarker panels that are predictive of disease outcomes and mechanistic hypotheses that can be further interrogated in future studies and will provide the basis for vaccine or therapeutic development. To do so, we are obtaining and analyzing blood samples from COVID-19 patients with a range of disease outcomes that were treated at the Center Hospital of the National Center for Global Health and Medicine in Tokyo, Japan and other collaborating hospitals in our network. Specifically, this project will fund proteomics and metabolomics analyses of clinical COVID samples, machine learning-based integration of the data, and pathway-based interpretation of the data. This project was funded in June 2020. In the time span of June to September 2020, the project team developed an analytically and statistically robust analysis plan and made various preparations to facilitate sample receipt from our UW-Madison collaborators. This included blocking and randomization of sample prep orders, ordering of reagents and reference materials, and shipping of materials needed for preparation of the samples under BSL3 conditions to our collaborators at UW-Madison. As of FY21, this project has been picked up via a sponsor, the Naval Medical Research Center, which will cover the remainder of the proposed scope of work.

60 APPLIED LIFE SCIENCES↗

Size-Dependent Photon Avalanching in Tm 3+ Doped LiYF 4 Nano, Micro, and Bulk Crystals

Photon avalanche (PA) is a highly nonlinear mode of upconversion that is characterized by 100–1000-fold increase in luminescence intensity upon minute increments of pumping power. The practical realization of numerous possible nano-bio-technology applications utilizing the PA phenomenon will require information on its susceptibility to the material volume and surface. In this report these parameters are investigated via experimental and theoretical PA. The two-color, highly nonlinear PA emission at 475 and 800 nm is clearly observed in bulk single crystal, individual microcrystals, and ensembles of colloidal core and core–shell nanoparticles of LiYF 4 host doped with either 3 or 8% of thulium ions. The properties of PA emission, such as PA nonlinearity, PA gain, PA intensity, and luminescence kinetics in these materials show dependence on crystal volume and surface quenching. Theoretical simulations provide understanding of key physical processes that influence PA performance. Moreover, photon avalanche single beam super-resolution imaging is realized for the first time in 3% Tm 3+ doped LiYF 4 core–shell nanoparticles. The obtained insights and predictions form a solid background for further development and applications of new optimized PA materials.

36 MATERIALS SCIENCE↗

Implementation of Perturbation Theory and Sensitivity Capabilities in Griffin

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor Multiphysics analysis application, jointly developed by Argonne and Idaho National Laboratories under the DOE-NE NEAMS program. This fiscal year, capabilities for reactivity and sensitivity evaluation using perturbation methods were implemented and verified. The First Order Perturbation Method (FOPT) was employed to compute reactivity worth resulting from small perturbations in input parameters, while the Generalized Perturbation Theory (GPT) was used to evaluate sensitivities of a range of response types, including reaction rate ratio, k-eigenvalue, neutron generation time, and effective delayed neutron fraction. These perturbation methods enable users to quantify how response quantities change due to a perturbation in a input parameter without explicitly performing an additional transport simulation for each perturbed state. In particular, the GPT formulation accounts for indirect effects arising from flux changes by solving generalized inhomogeneous equations, for which a Neumann series-based iterative solution method was developed and implemented in Griffin. The implemented reactivity and sensitivity evaluation capabilities were verified using two test problems: an infinite homogeneous system and a two-dimensional hexagonal core. The results showed excellent agreement with reference solutions obtained by a direct method based on finite difference approximation as well as GPT-based results from the PERSENT code, confirming the accuracy of both reactivity and sensitivity evaluations. Additionally, preliminary uncertainty quantification (UQ) results were obtained by combining the sensitivity values computed using GPT and external covariance data, demonstrating that the implemented sensitivity results can be reliably used for uncertainty calculations. To further demonstrate the generality and practical strength of the implementation, the sensitivity evaluation capability was successfully applied to the Empire microreactor with a geometrically complex design that poses significant modeling challenges. The results confirm that Griffin enables sensitivity evaluations even for irregular and highly heterogeneous reactor configurations, thereby establishing a foundation for UQ applications in advanced reactor designs and analyses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Coexistence of Merons with Skyrmions in the Centrosymmetric Van Der Waals Ferromagnet Fe 5– x GeTe 2

Fe 5-x GeTe 2 is a centrosymmetric, layered van der Waals (vdW) ferromagnet that displays Curie temperatures T c (270–330 K) that are within the useful range for spintronic applications. However, little is known about the interplay between its topological spin textures (e.g., merons, skyrmions) with technologically relevant transport properties such as the topological Hall effect (THE) or topological thermal transport. Here, via high-resolution Lorentz transmission electron microscopy, it is shown that merons and anti-meron pairs coexist with Néel skyrmions in Fe 5-x GeTe 2 over a wide range of temperatures and probe their effects on thermal and electrical transport. A THE is detected, even at room T, that senses merons at higher T's, as well as their coexistence with skyrmions as T is lowered, indicating an on-demand thermally driven formation of either type of spin texture. Remarkably, an unconventional THE is also observed in absence of Lorentz force, and it is attributed to the interaction between charge carriers and magnetic field-induced chiral spin textures. Here these results expose Fe 5-x GeTe 2 as a promising candidate for the development of applications in skyrmionics/meronics due to the interplay between distinct but coexisting topological magnetic textures and unconventional transport of charge/heat carriers.

two-dimensional magnets↗

Morphology-controlled transformation of Cu@Au core-shell nanowires into thermally stable Cu 3 Au intermetallic nanowires

Multimetallic nanowires with long-range atomic ordering hold the promise of unique physicochemical properties in many applications. Here we demonstrate the synthesis and study the stability of Cu 3 Au intermetallic nanowires. The synthesis is achieved by using Cu@Au core-shell nanowires as precursors. With appropriate Cu/Au stoichiometry, the Cu@Au core-shell nanowires are transformed into fully ordered Cu 3 Au nanowires under thermal annealing. Thermally-driven atom diffusion accounts for this transformation as revealed by X-ray diffraction and electron microscopy studies. The twin boundaries abundant in the Cu@Au core-shell nanowires facilitate the ordering process. The resulting Cu 3 Au intermetallic nanowires have uniform and accurate atomic positioning in the crystal lattice, which enhances the nobility of Cu. No obvious copper oxides are observed in fully ordered Cu 3 Au nanowires after annealing in air at 200 °C, a temperature that is much higher than those observed in Cu@Au core-shell and pure Cu nanowires. This work opens up an opportunity for further research into the development and applications of intermetallic nanowires.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Development of a health monitoring framework: Application to a supercritical pulverized coal-fired boiler

In this study, this work details the development of a physics-based equipment health monitoring framework for a supercritical boiler, using first-principles models to estimate the remaining useful life (RUL) of its components. The framework accounts for fatigue and creep life consumption, generating spatio-temporal variations in mechanical and thermal stress. Analysis of the stress profile throughout the boiler highlights the finishing superheater inlet steam header as a vulnerable location susceptible to damage from cycling operation. The framework also yields quantified uncertainty in the RUL projection for specific locations, accounting for uncertainties in material properties and boiler operation. Results indicate that operational uncertainties (e.g., seasonal variation and operational strategy) and material properties (e.g., rupture time coefficients, Young’s modulus, yield strength, and coefficient of thermal expansion) significantly impact the RUL of the finishing superheater inlet steam header. Additionally, case studies demonstrate the use of the health monitoring framework as a predictive tool for operational planning under uncertainty, including scenarios with and without updates on the operation of the boiler.

20 FOSSIL-FUELED POWER PLANTS↗

Transportation and System Analysis Collaborations in Support of a Federal Consolidated Interim Storage Facility

The U.S. Department of Energy’s Integrated Waste Management (IWM) program under the Office of Nuclear Energy is planning for the future transportation, storage, and eventual disposal of spent nuclear fuel (SNF) and high-level radioactive waste (HLW) from nuclear power plant and waste custodian sites across the United States. To better enable informed decision-making regarding the back end of the nuclear fuel cycle, the IWM program has been sponsoring the development and application of system analysis tools capable of analyzing various options for managing SNF and HLW. With these tools, integrated waste management system (IWMS) architecture analyses are being conducted to support the future deployment of a comprehensive nuclear waste management system that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). System analyses and assessments typically use these modeling and simulation tools to investigate implications of changes in various assumptions and parameters such as acceptance rates, receipt logic, facility capacities and capabilities, use of standardized canisters, start and stop dates of facilities, etc. The Next Generation System Analysis Model (NGSAM) is an agent-based simulation toolkit that is used for a system-level simulation and analysis focused on SNF management in the United States. NGSAM’s primary purpose is to provide a system analyst with capabilities to model the IWMS and gain insights into SNF and HLW management alternatives including the impact of system choices, associated cost estimates, and development of integrated yet flexible approaches. An analyst using NGSAM can define several factors like the number of storage facilities, capacity at each facility, transportation schedules, shipment rates, and other conditions. IWM is also developing the Stakeholder Tool for Assessing Radioactive Transportation (START). START is a web-based geospatial tool developed to provide the visualization and initial evaluation of transportation options associated with future SNF and HLW shipment planning and operations. This includes characterizing safety, economic, and environmental conditions at and in proximity to shipment origins as well as along prospective transportation routes. Information from the START tool can be presented/shared as maps, graphics, geospatial files, and tabular form to enable easy data representation and export functionality. The system analysis, NGSAM, and START teams have been working closely for several years before formalizing this collaboration. START provides the SNF transportation routing information for use in NGSAM. System analysts use the NGSAM tool to generate results (schedule, costs, infrastructure acquisitions, shipment rates, etc.). Subject-matter experts and system analysts work together to inform how NGSAM should model the waste management system. Specifically, this paper discusses the collaborations between the system analysis, NGSAM, and START teams and their accomplishments over the past year. Some examples of these efforts include calibrating and adding data to the START output files to meet NGSAM needs, gaining a better understanding of START data used in NGSAM as well as how updates in START data could result in an improved NGSAM analysis. Detailed examples of various tasks that have been performed by the team will be discussed in the full paper. Continued efforts in this direction are expected in the coming years.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Improved Fast Reactor Capability of Griffin in FY23

Griffin is a MOOSE based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory under the DOE-NE NEAMS program. In FY23, we enhanced capabilities required for fast reactor analysis. This effort included primarily updating the cross-section generation workflow using MC2-3 for various reactor configurations, such as homogeneous, duct-heterogeneous, ring-heterogeneous, and fully-heterogeneous geometries. In addition, we initiated the implementation of a multi-cycle depletion and shuffling capability. To support fast reactor simulation capabilities, we significantly improved the performance of the DFEM-SN-based R-Z transport solver to efficiently solve ultrafine group (over 1000 groups) transport problems. Additionally, the performance of HFEM-PN was improved by introducing red-black iteration, the cmfd acceleration technique, and various optimizations. We also completed the pin power reconstruction capability to support multiphysics simulations while identifying and addressing issues associated with SPH equivalence parameter approach. These enhanced capabilities for fast reactor core simulations, specially HFEM-PN and pin power reconstruction features, were applied to benchmark problems involving ABTR and ABR-1000. These applications showcased excellent agreement with Monte Carlo and other code solutions in terms of eigenvalue, control rod worth, and assembly and pin powers.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Predicting Oxygen Off-Stoichiometry and Hydrogen Incorporation in Complex Perovskite Oxides

Chemically and structurally complex solid compounds, including those with significant off-stoichiometry, are rapidly extending new material functionality across a variety of applications. Accelerated development of these compounds requires accurate predictions of material defect properties including effective defect formation energies and equilibrium defect concentrations. Traditional first-principles approaches typically examine dilute defect concentrations and relatively ordered atomic structures to identify the lowest energy defect sites. These approaches are rarely suitable for describing the disorder present in these systems and its influence on defect formation, which can lead to unphysically large predictions for defect concentrations. Here, we demonstrate a new method to accurately predict the temperature and pressure dependence of oxygen vacancy concentrations and proton interstitial concentrations in complex oxides. This method extends standard dilute defect calculations to incorporate atomic and magnetic disorder, employs the ensemble descriptions of defect sites resulting in improved predictions of defect formation energies, and accounts for effects beyond the dilute defect limit. To demonstrate our method, we show that the predicted defect concentrations in perovskites used as ceramic fuel cell cathodes, including Ba0.5Sr0.5Fe0.8Zn0.2O3-d, Ba0.5Sr0.5Co0.8Fe0.2O3-d, and BaCo1-x-y-zFexZryYzO3-d, are in good agreement with experimental values, thereby opening the door for predictive design of complex oxides by these applications.

DFT↗

Mechanisms Underlying Plastocyanin-Cytochrome f Electron Transfer Investigated via Site-Specific Linear and Two-dimensional Infrared Spectroscopy

The goal of this research is to further our understanding of biological electron transfer in photosynthesis through the development and application of new methods for studying proteins with high spatial and temporal detail. Biological electron transfer occurs between metal sites imbedded in proteins where the environment and its motions can be very different from those of normal bulk liquids. Moreover, electron transfer between two proteins typically involves short-lived binding interactions within a highly mobile complex. We have directed our studies at photosynthetic electron transfer proteins plastocyanin and cytochrome f. We have labeled two key ligands to the copper ion of plastocyanin with carbon deuterium probe vibrations that enable their selective analysis by infrared spectroscopy. This analysis has shown that association of plastocyanin with cytochrome f leads to large changes in the bonding between the copper ion and ligands. In addition, the probes have been used to assess the contribution of the protein scaffold of plastocyanin in dictating the copper coordination geometry. We also have made progress to extend our experiments from equilibrium to non-equilibrium studies. The studies help to illuminate how proteins are tuned to control biological electron transfer. A better understanding of electron transfer reactions in natural photosynthesis will bolster efforts to develop artificial systems for energy production.

59 BASIC BIOLOGICAL SCIENCES↗

Expedited Walkdowns and Preparation of Cost Estimates for Decontamination and Demolition of Excess Facilities - 20335

Lawrence Livermore National Security, LLC (LLNS) is the prime contractor responsible for managing and operating Lawrence Livermore National Laboratory (LLNL). The mission of the LLNL is to strengthen security of the United States through development and application of world-class science and technology to enhance the nation's defense, reduce the global threat from terrorism and weapons of mass destruction, and respond with vision, quality, integrity, and technical excellence to scientific issues of national importance. To accomplish its mission, LLNL must plan and manage its campus space and facilities to optimize use of its relatively small one-square-mile footprint. LLNL currently has numerous excess facilities that require decontamination and demolition (D and D). The LLNL Legacy Facility Program is responsible for stewardship and risk reduction programs to effectively manage these excess assets at LLNL. The Legacy Facility Program identified 10 excess facilities at LLNL that were candidates for demolition based on risks from further degradation of the facilities, potential exposure to hazardous materials, or need for removal to make way for new program facilities. The buildings range from a structure built in 1943 to serve as a US Navy drill hall during World War II, to a facility that provided neutrons to study material properties for the fusion energy program. The National Nuclear Security Administration (NNSA) appropriated FY19 funding for the development of Class 3 estimates for these 10 excess facilities that would be used to develop a Program Management Plan for funding consideration. Class 3 estimates are not conceptual, nor overly detailed, but adequate to be used for budget and appropriation purposes. Using existing strategic sourcing agreements, LLNL was able to organize a team of senior subject matter experts (SMEs) with diverse technical backgrounds across the Department of Energy (DOE) Complex to complete extensive process knowledge (PK) reviews and walk-downs of each excess facility and to deliver accurate and complete estimates under an expedited schedule (i.e., within eight weeks). To facilitate the expedited schedule, LLNL was fully prepared for the arrival of the JGMS team, which consisted of the following companies: J.G. Management Systems, Inc. (JGMS); Strata-G, LLC; and Michael Baker International. LLNL provided background and PK information on the excess facilities, pictures, supporting historical documentation, and radiological survey history as well as escorted access to the facilities. The JGMS team has previous experience supporting Program Management Plans for excess facilities at the Y-12 National Security Complex. The team mobilized to LLNL and performed the facility walk-downs from January 22-25, 2019. Using a methodical evaluation process, expertise, and experience, the team was able to deliver walk-down draft reports and estimates to LLNL before their February 8, 2019 deadline. LLNL then in turn reviewed, completed the estimates by adding waste management costs and other LLNL costs, and delivered the estimates to NNSA by February 15, 2019. The completed final reports, including draft D and D estimates, were delivered to LLNL before their March 6, 2019 deadline. The work was successfully completed ahead of the expedited schedule required by LLNL, resulting in a commendation from the client. This paper describes how the partnership and collaboration as a fully integrated team comprised of the prime contractor, LLNS, and the JGMS team successfully met the needs of the US government, resulting in the performance of expedited site walk-downs, the development of summary evaluation reports, and the preparation of draft Class 3 estimates and preliminary schedules for the D and D of 10 excess facilities at LLNL. The efforts of the team will enable the D and D of the first excess facility in the 2020-2021 time frame. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The “Fresnel Equations” for Diffuse radiation on Inclined photovoltaic Surfaces (FEDIS)

Here the well-known Fresnel equations solve for the reflection and transmission of light for precise incident angles. The transmission of diffuse radiation incident on a planar or domed surface is often needed for real-world applications. Due to the complexity of the Fresnel equations, the analytical solution of the integration has hitherto been unobtainable over the last centuries. Therefore, this problem was numerically solved by integrating the angular transmittances in space often leading to substantial computing burden and bias in the results. To efficiently estimate the solar energy resource for a glass-covered photovoltaic (PV) module, we derive an analytical solution of diffuse transmission based on the rigorous integration of an alternate form of the Fresnel equations. The approach leads to a simple yet accurate relative transmittance model that reconciles the solar energy sensed by pyranometers and PV panels. With limited and clearly stated approximations, the complex mathematical derivation resulted in an elegant solution. An experiment using 1-year of data at the National Renewable Energy Laboratory's (NREL's) Solar Radiation Research Laboratory (SRRL) shows that the new model dramatically decreases the disparity between the solar radiation measurements by a Kipp and Zonen CM Pyranometer 22 (CMP22) and an IMT reference cell on a 1-axis tracking system. The solution in this paper can be widely used in scientific and engineering research, development, and applications wherever the Fresnel equations are used.

14 SOLAR ENERGY↗

Analytics-at-scale of Sensor Data for Digital Monitoring in Nuclear Plants (3 rd Annual Report)

Nuclear power plants collect and store large volumes of heterogeneous data from various components and systems. With recent advances in machine learning (ML) techniques, these data can be leveraged to develop diagnostic and short-term forecasting models to better predict future equipment condition. Maintenance operations can then be planned in advance whenever degraded performance is predicted, thus resulting in fewer unplanned outages and the optimization of maintenance activities. This enables lower maintenance costs and improves the overall economics of nuclear power. This report primarily focuses on developing a short-term forecasting process that leverages a feature selection process to distill large volumes of heterogeneous data and predict specific equipment parameters. A variety of feature selection methods, including Shapley Additive Explanations (SHAP) and variance inflation factor (VIF), were used to select the optimal features as inputs for three ML methods: long short-term memory (LSTM) networks, support vector regression (SVR), and random forest (RF). Each combination of model and input features was used to predict a pump bearing temperature both 1 and 24 hours in advance, based on actual plant system data. The optimal inputs for the LSTM and SVR were selected using the SHAP values, while the optimal input for the RF consisted solely of the response variable itself. Each model produced similar 1-hour-ahead predictions, with root mean square errors (RMSEs) of roughly 0.006. For the 24-hour-ahead predictions, differences could be seen between LSTM, SVR, and RF, as reflected by model performances of 0.036 ± 0.014, 0.0026 ± 0, and 0.063 ± 0.004 RMSE, respectively. As big data and continuous online monitoring become more widely available, the proposed feature selection process can be used for many applications beyond the prediction of process parameters within nuclear infrastructure. This report summarizes the Fiscal Year 2021 research progress encompassing the (1) data cleaning and feature selection necessary for ML applications; (2) development of short-term forecasting models to predict future plant process parameters for both single and multiple time steps ahead; and (3) validation of the feature selection methods and short-term forecasting models given new data from different systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Transportation and Systems Analysis Collaborations in Support of a Federal Consolidated Interim Storage Facility

The U.S. Department of Energy’s Integrated Waste Management (IWM) program under the Office of Nuclear Energy is planning for the future transportation, storage, and eventual disposal of spent nuclear fuel (SNF) and high-level radioactive waste (HLW) from nuclear power plant sites across the United States. To better enable informed decision-making regarding the back end of the nuclear fuel cycle, the IWM program has been sponsoring the development and application of system analysis tools capable of analyzing various options for managing SNF and HLW. With these tools, integrated waste management system (IWMS) architecture analyses are being conducted to support the future deployment of a comprehensive nuclear waste management system that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). System analyses and assessments typically use these modeling and simulation tools to investigate implications of changes in various assumptions and parameters such as acceptance rates, receipt logic, facility capacities and capabilities, use of standardized canisters, start and stop dates of facilities, etc. The Next Generation System Analysis Model (NGSAM) is an agent-based simulation toolkit that is used for a system-level simulation and analysis focused on SNF management in the United States. An analyst using NGSAM has the ability to define several factors like the number of storage facilities, capacity at each facility, transportation schedules, shipment rates, and other conditions. NGSAM’s primary purpose is to provide a system analyst with capabilities to model the IWMS and gain insights into SNF and HLW management alternatives including the impact of system choices, associated cost estimates, and development of integrated yet flexible approaches. IWM is also developing the Stakeholder Tool for Assessing Radioactive Transportation (START). START is a web-based geospatial tool developed to provide visualization and initial evaluation of transportation options associated with future SNF and HLW shipment planning and operations. This includes characterizing safety, economic, and environmental conditions on and in proximity to shipment origins as well as along prospective transportation routes. Information from the START tool can be presented/shared as maps, graphics, geospatial files, and tabular form to enable easy data representation and export functionality. The system analysis, NGSAM, and START teams had been working closely for several years before formalizing this collaboration. START provides the SNF routing information for use in NGSAM. System analysts use the NGSAM tool to generate results (schedule, costs, infrastructure acquisitions, shipment rates, etc.). Subject-matter experts and system analysts work together to inform how NGSAM should model the waste management system. Specifically, this paper discusses the collaborations between the system analysis, NGSAM, and START teams and their accomplishments over the past year. Some examples of these efforts include calibrating and adding data to the START output files to meet NGSAM needs, gaining a better understanding of START data used in NGSAM, as well as how updates in START data could result in an improved NGSAM analysis. Detailed examples of various tasks that have been performed by the team will be discussed in the full paper. Continued efforts in this direction are expected in the coming years.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

SICOPOLIS-AD v1: an open-source adjoint modeling framework for ice sheet simulation enabled by the algorithmic differentiation tool OpenAD

We present a new capability of the ice sheet model SICOPOLIS that enables flexible adjoint code generation via source transformation using the open-source algorithmic differentiation (AD) tool OpenAD.The adjoint code enables efficient calculation of the sensitivities of a scalar-valued objective function or quantity of interest (QoI) to a range of important, often spatially varying and uncertain model input variables, including initial and boundary conditions, as well as model parameters.Compared to earlier work on the adjoint code generation of SICOPOLIS, our work makes several important advances:(i) it is embedded within the up-to-date trunk of the SICOPOLIS repository – accounting for 1.5 decades of code development and improvements – and is readily available to the wider community;(ii) the AD tool used, OpenAD, is an open-source tool;(iii) the adjoint code developed is applicable to both Greenland and Antarctica, including grounded ice as well as floating ice shelves, with an extended choice of thermodynamical representations.A number of code refactorization steps were required. They are discussed in detail in an Appendix as they hold lessons for the application of AD to legacy codes at large.As an example application, we examine the sensitivity of the total Antarctic Ice Sheet volume to changes in initial ice thickness, austral summer precipitation, and basal and surface temperatures across the ice sheet.Simulations of Antarctica with floating ice shelves show that over 100 years of simulation the sensitivity of total ice sheet volume to the initial ice thickness and precipitation is almost uniformly positive, while the sensitivities to surface and basal temperature are almost uniformly negative. Sensitivity to austral summer precipitation is largest on floating ice shelves from Queen Maud to Queen Mary Land. The largest sensitivity to initial ice thickness is at outlet glaciers around Antarctica. Comparison between total ice sheet volume sensitivities to surface and basal temperature shows that surface temperature sensitivities are higher broadly across the floating ice shelves, while basal temperature sensitivities are highest at the grounding lines of floating ice shelves and outlet glaciers. A uniformly perturbed region of East Antarctica reveals that, among the four control variables tested here, total ice sheet volume is the most sensitive to variations in austral summer precipitation as formulated in SICOPOLIS.Comparison between adjoint- and finite-difference-derived sensitivities shows good agreement, lending confidence that the AD tool is producing correct adjoint code.The new modeling infrastructure is freely available at http://www.sicopolis.net (last access: 2 April 2020) under the development trunk.

58 GEOSCIENCES↗

Wireless Passive Ceramic Sensor for Far-Field Temperature Measurement at High Temperatures

A passive wireless high-temperature sensor for far-field applications was developed for stable temperature sensing up to 1000 °C. The goal is to leverage the properties of electroceramic materials, including adequate electrical conductivity, high-temperature resilience, and chemical stability in harsh environments. Initial sensors were fabricated using Ag for operation to 600 °C to achieve a baseline understanding of temperature sensing principles using patch antenna designs. Fabrication then followed with higher temperature sensors made from (In, Sn) O2 (ITO) for evaluation up to 1000 °C. A patch antenna was modeled in ANSYS HFSS to operate in a high-frequency region (2.5–3.5 GHz) within a 50 × 50 mm2 confined geometric area using characteristic material properties. The sensor was fabricated on Al2O3 using screen printing methods and then sintered at 700 °C for Ag and 1200 °C for ITO in an ambient atmosphere. Sensors were evaluated at 600 °C for Ag and 1000 °C for ITO and analyzed at set interrogating distances up to 0.75 m using ultra-wideband slot antennas to collect scattering parameters. The sensitivity (average change in resonant frequency with respect to temperature) from 50 to 1000 °C was between 22 and 62 kHz/°C which decreased as interrogating distances reached 0.75 m.

47 OTHER INSTRUMENTATION↗