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

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At least 577 records · Page 32

Facile fabrication of 2D material multilayers and vdW heterostructures with multimodal microscopy and AFM characterization

Reliable transfer processes that enable manipulation of two-dimensional (2D) materials, e.g., transition metal dichalcogenides (TMDCs) and MXenes, from one substrate to another has been a necessity for successful device fabrication. Here, with both mechanical exfoliation and chemical vapor deposition (CVD) widely used, a versatile, clean, deterministic, and yet simple transfer technique is highly needed. To address such need, we developed a transfer method that takes advantage of wettability contrast between interfaces without the use of sacrificial layers or chemical processes. More importantly, a setup was developed to carry out this transfer method with high sample selectivity and fine control of the position and orientation of transferred TMDC crystals, a feature required for fabrication of the devices based on vertical 2D heterostructures. Using both exfoliated and CVD grown materials and subsequent atomic force microscopy (AFM), photoluminescence (PL), confocal Raman and tip enhanced Raman spectroscopy (TERS) characterization, we ascertained the quality of interfaces resulting from the transfer process while preserving excellent 2D material integrity. PL and TERS maps revealed nanometer-scale heterogeneities in the interfaces of fabricated heterostructures, which should enable further perfection of the transfer technique. TERS/TEPL information were employed to identify areas suitable for nanodevice fabrication, making the reported transfer and characterization methods ideal for making high quality assembly of 2D heterostructure more accessible, which should facilitate exploration of vertical 2D heterostructures for applications in electronics, batteries, solar cells, and twistronics.

2D material transfer↗

Understanding Formation of Irradiation-Induced Defects through 4D-STEM, Electron Tomography, and WBDF-STEM

A major challenge in advancing nuclear materials for next-generation fission and proposed fusion reactors is to comprehensively understand the formation of irradiation-induced defects. Here it is essential to correlate the evolution of irradiation-induced defects and the degradation of mechanical properties, as they collectively dictate the material's lifespan and ensure nuclear safety. Scanning transmission electron microscopy (STEM) based techniques have emerged as indispensable tools for irradiation-induced defect characterization, offering high spatial resolution imaging and chemical analysis, such as electron energy loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). These techniques have been effectively used to obtain an atomic-scale view of the defect structure. Recent advances in electron microscopy, particularly in 4D-STEM, offer detailed insight into microstructural evolution by capturing full 2D diffraction patterns at every pixel position. Using high-speed direct electron detectors, this technology generates a four-dimensional dataset, overcoming the limitations of traditional STEM imaging.

36 MATERIALS SCIENCE↗

Spatio-Temporal Anomaly Detection with Graph Networks for Data Quality Monitoring of the Hadron Calorimeter

The Compact Muon Solenoid (CMS) experiment is a general-purpose detector for high-energy collision at the Large Hadron Collider (LHC) at CERN. It employs an online data quality monitoring (DQM) system to promptly spot and diagnose particle data acquisition problems to avoid data quality loss. In this study, we present a semi-supervised spatio-temporal anomaly detection (AD) monitoring system for the physics particle reading channels of the Hadron Calorimeter (HCAL) of the CMS using three-dimensional digi-occupancy map data of the DQM. We propose the GraphSTAD system, which employs convolutional and graph neural networks to learn local spatial characteristics induced by particles traversing the detector and the global behavior owing to shared backend circuit connections and housing boxes of the channels, respectively. Recurrent neural networks capture the temporal evolution of the extracted spatial features. We validate the accuracy of the proposed AD system in capturing diverse channel fault types using the LHC collision data sets. The GraphSTAD system achieves production-level accuracy and is being integrated into the CMS core production system for real-time monitoring of the HCAL. We provide a quantitative performance comparison with alternative benchmark models to demonstrate the promising leverage of the presented system.

43 PARTICLE ACCELERATORS↗

Properties of a fading AGN from SDSS-IV MaNGA

ABSTRACT We identify a fading AGN SDSS J220141.64+115124.3 from the internal Product Launch-11 (MPL-11) in Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) survey. The central region with a projected radius of $\sim$2.4 kpc is characterized as LINER-like line ratios while the outskirts extended to $\sim$15 kpc show Seyfert-like line ratios. The ${\rm{[O {\small III}]}}$$\lambda$5007 luminosity of the Seyfert regions is a factor of 37 (2) higher than the LINER regions without (with) dust attenuation correction, suggesting that the AGN activity decreases at least $\sim$8 $\times$ 10$^3$ yr ($\sim$2.4 kpc/light-speed) ago. We model the emission line spectra in the central region with double Gaussian components (a narrow core and a broad wing) and analyse the properties of each component. The narrow core component mostly co-rotates with the stellar disc, whereas the broad wing component with a median of the velocity dispersion $\sim$300 km s$^{-1}$ is related to a wind outflow. The kinematic position angle (PA) of the ionized gas shows an $\sim 20^{\circ }$ twist from the galaxy centre to 1.5 effective radius. The median of the PA difference between the gas and stellar components is as large as $\sim 50^{\circ }$ within 0.4 effective radius. The tidal feature in DESI image and star–gas misalignment suggest this galaxy is a merger remnant. Combining all these observational results as well as public available X-ray and MIR luminosities, we confirm this is a fading AGN, the merger process kick-started the central engine to quasar phase which ionized gas composed of tidal debris, and now the activity of the central black hole decreases. The discontinuity in ${\rm{[O {\small III}]}}$$\lambda$5007 flux and EQW maps is due to multiple AGN outbursts triggered by merger remnant gas inflows.

Mo, Hao (ORCID:0000000234430768)↗

Inference-Engine v0.1.0

Given a pre-trained neural network, Inference-Engine performs maps network inputs to outputs by executing the forward pass through the provided network. Although the predominant programming language for machine-learning is Python, most high-performance computing (HPC) applications are written in Fortran, C, or C++. Inference-Engine aims to support HPC programs and is written in Fortran, a language with a large feature set supporting interoperability with C. This software exposes concurrency in a portable way by using standard language features that some modern Fortran compilers can exploit with various optimizations, including offloading computation to a Graphics Processing Unit (GPU). In particular, this software makes extensive use of Fortran's "do concurrent" parallel loop construct, implicitly parallel array statements, and pure procedures that can be invoked inside "do concurrent" blocks. Inference-Engine also supports dynamic choice of inference methods at runtime. Two current options include one method that uses Fortran's "dot_product" intrinsic function inside "do concurrent" blocks and another method that instead uses Fortran' "matmul" array intrinsic function. We plan to investigate automatic compiler offloading of "do concurrent" calculations to GPUs and compile-time substitution of optimized libraries such as the Basic Linear Algebra Library (BLAS) for "matmul" invocations. We also envision the potential for the choice of which method to use could happen at program launch based on in situ performance measurements on any given platform.

Rouson, Damian↗

Local-thermal-gradient and large-scale-circulation impacts on turbine-height wind speed forecasting over the Columbia River Basin

Abstract. We investigate the sensitivity of turbine-height wind speed forecast to initial condition (IC) uncertainties over the Columbia River Gorge (CRG) and Columbia River Basin (CRB) for two typical weather phenomena, i.e., local-thermal-gradient-induced marine air intrusion and a cold frontal passage. Four types of turbine-height wind forecast anomalies and their associated IC uncertainties related to local thermal gradients and large-scale circulations are identified using the self-organizing map (SOM) technique. The four SOM types are categorized into two patterns, each accounting for half of the ensemble members. The first pattern corresponds to IC uncertainties that alter the wind forecast through a modulating weather system, which produces the strongest wind anomalies in the CRG and CRB. In the second pattern, the moderate uncertainties in local thermal gradient and large-scale circulation jointly contribute to wind forecast anomaly. We analyze the cross section of wind and temperature anomalies through the gorge to explore the evolution of vertical features of each SOM type. The turbine-height wind anomalies induced by large-scale IC uncertainties are more concentrated near the front. In contrast, turbine-height wind anomalies induced by the local IC thermal uncertainties are found above the surface thermal anomalies. Moreover, the wind forecast accuracy in the CRG and CRB is limited by IC uncertainties in a few specific regions, e.g., the 2 m temperature within the basin and large-scale circulation over the northeast Pacific around 140∘ W.

17 WIND ENERGY↗

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 ↗

Bioindicator “fingerprints” of methane-emitting thermokarst features in Alaskan soils

Permafrost thaw increases the bioavailability of ancient organic matter, facilitating microbial metabolism of volatile organic compounds (VOCs), carbon dioxide, and methane (CH 4 ). The formation of thermokarst (thaw) lakes in icy, organic-rich Yedoma permafrost leads to high CH 4 emissions, and subsurface microbes that have the potential to be biogeochemical drivers of organic carbon turnover in these systems. However, to better characterize and quantify rates of permafrost changes, methods that further clarify the relationship between subsurface biogeochemical processes and microbial dynamics are needed. In this study, we investigated four sites (two well-drained thermokarst mounds, a drained thermokarst lake, and the terrestrial margin of a recently formed thermokarst lake) to determine whether biogenic VOCs (1) can be effectively collected during winter, and (2) whether winter sampling provides more biologically significant VOCs correlated with subsurface microbial metabolic potential. During the cold season (March 2023), we drilled boreholes at the four sites and collected cores to simultaneously characterize microbial populations and captured VOCs. VOC analysis of these sites revealed “fingerprints” that were distinct and unique to each site. Total VOCs from the boreholes included > 400 unique VOC features, including > 40 potentially biogenic VOCs related to microbial metabolism. Subsurface microbial community composition was distinct across sites; for example, methanogenic archaea were far more abundant at the thermokarst site characterized by high annual CH 4 emissions. The results obtained from this method strongly suggest that ∼10% of VOCs are potentially biogenic, and that biogenic VOCs can be mapped to subsurface microbial metabolisms. By better revealing the relationship between subsurface biogeochemical processes and microbial dynamics, this work advances our ability to monitor and predict subsurface carbon turnover in Arctic soils.

anaerobic degradation↗

Interplay of strain and phase evolution of laser powder bed fusion Ti–6Al–4V

While additive manufacturing (AM) provides a method of producing geometrically complex and highly detailed structures, the generation of residual strain in AM processes like laser powder bed fusion (L-PBF) can negatively impact performance-enabling properties. In applications such as orthopedic implants, specific performance windows require optimized microstructures in order to obtain desirable properties from multi-phase alloys like Ti–6Al–4V. This research aims to quantify the microscale origins of strain in L-PBF manufactured Ti–6Al–4V by understanding how strain is distributed at the grain and sub-grain scale, the interplay between phase evolution and strain, and examining post-processing strain relief strategies to control these features. Model spinal cage implants were manufactured from Ti–6Al–4V powder via L-PBF and then subjected to strain relieving heat treatment cycles above and below the Ti–6Al–4V β transus as a function of time and cooling rate. Residual strain was then studied via high resolution electron backscatter diffraction (HR-EBSD), and 2D strain maps with sub-micron resolution were generated for each post-processing state. It was found that macroscale thermal strains decreased with heat treatment time, but additional contributions from phase stabilizing residual strains retained primarily in the α' grains as lattice distortive strain remained. Additionally, the retention of β phase significantly changed the strain and dislocation distribution while reducing overall residual strain. In conclusion, these results were validated and reinforced with 3D mesoscopic micromechanical modeling of strain behavior across simulated microstructures, confirming that the local lattice dilation of α’ martensite is a primary contributor of microscale strain generation and retention in L-PBF Ti–6Al–4V.

36 MATERIALS SCIENCE↗

Optical readout of singlet fission biexcitons in a heteroacene with photoluminescence detected magnetic resonance

Molecular spin systems based on photoexcited triplet pairs formed via singlet fission (SF) are attractive as carriers of quantum information because of their potentially pure and controllable spin polarization, but developing systems that offer optical routes to readout as well as initialization is challenging. Herein, we characterize the electron spin magnetic resonance change in the photoluminescence intensity for a tailored organic molecular crystal while sweeping a microwave drive up to 10 GHz in a broadband loop structure. We observe resonant transitions for both triplet and quintet spin sublevel populations showing their optical sensitivity and revealing the zero-field parameters for each. We map the evolution of these spectra in both microwave frequency and magnetic field, producing a pattern of optically detected magnetic resonance (ODMR) peaks. Fits to these data using a suitable model suggest significant spin polarization in this system with orientation selectivity. Unusual excitation intensity dependence is also observed, which inverts the sign of the ODMR signal for the triplet features, but not for the quintet. These observations demonstrate optical detection of the spin sublevel population dictated by SF and intermolecular geometry, and highlight anisotropic and multi-scale dynamics of triplet pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Resource selection functions based on hierarchical generalized additive models provide new insights into individual animal variation and species distributions

Habitat selection studies are designed to generate predictions of species distributions or inference regarding general habitat associations and individual variation in habitat use. Such studies frequently involve either individually indexed locations gathered across limited spatial extents and analyzed using resource selection functions (RSFs) or spatially extensive locational data without individual resolution typically analyzed using species distribution models. Both analytical methodologies have certain desirable features, but analyses that combine individual- and population-level inference with flexible non-linear functions may provide improved predictions while accounting for individual variation. Here, we describe how RSFs can be fit using hierarchical generalized additive models (HGAMs) using widely available software, providing a means to explore individual variation in habitat associations and to generate species distribution maps. We used GPS tracking data from golden eagles Aquila chrysaetos from across eastern North America with four environmental predictors to generate monthly distribution models. We considered three model structures that assumed different amounts of individual variation in the functional relationship between predictors and habitat use and used k-fold cross-validation to compare model performance. Models accounting for individual variability in shape and smoothness of functional responses performed best. Eagles exhibited the least amount of individual variation in response to land cover variables during winter months, with most individuals more closely adhering to the population-level trend. During the summer months, eagles exhibited more substantial individual variation in shape and smoothness of the functional relationships, suggesting some need to account for individual variation in eagle habitat use for both inferential and predictive purposes, during this time of year. Because they allow users to blend flexible functions with random effects structures and are well-supported by a variety of software platforms, we believe that HGAMs provide a useful addition to the suite of analyses used for modeling habitat associations or predicting species distributions.

54 ENVIRONMENTAL SCIENCES↗

Stronger field-emission science via coupling novel nanoscale imaging techniques

We implemented a vacuum field emission electron microscope (FEM) using the electron optics of a low-energy /photoemission electron microscope (LEEM/PEEM). Historically, there have been other FEM hardware platforms, and the distinctive feature of our method is that it integrates with the LEEM/PEEM and associated techniques, enabling a powerful multi-capability toolset for studying fundamental materials properties underpinning field emission (FE) and vacuum arc initiation. Typically, LEEM is used to image surface structure, which influences both work function and electric field distribution near a surface, while PEEM is used to map photoelectric work function across a surface. Our FEM adds the capability for spatially-correlated coincident-site measurements of FE currents to go-along with structure and work function. LEEM, PEEM, and our FEM implementation achieve nanoscale spatial resolution relevant for materials studies in nanoscience/engineering. Our approach requires a straightforward calibration of the electron optics to enable focused FEM imaging under intentional electric field variation. We demonstrate the FEM approach by imaging field emitter arrays relevant for vacuum nanoelectronics. We demonstrate submicron spatial resolution and dynamic measurement of FE versus applied electric field. We anticipate this capability will enable fundamental structure-function studies of FE and arc initiation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

High-dimensional Data-driven Energy optimization for Multi-Modal Transit Agencies (HD-EMMA) (Final Technical Report)

Public bus transit services in the U.S. are responsible for at least 19.7 million metric tons of CO 2 emission annually. Electric vehicles (EVs) can have a much lower environmental impact than comparable internal combustion engine vehicles (ICEVs), especially in urban areas. Unfortunately, EVs are also much more expensive than ICEVs. As a result, many public transit agencies can afford only mixed fleets of transit vehicles, consisting of EVs, hybrids (HEVs), and ICEVs. Transit agencies that operate such mixed fleets of vehicles face a challenging optimization problem: these agencies need to decide which vehicles are assigned to serving which transit trips. Since the advantage of EVs over ICEVs varies depending on the route and time of day (e.g., the benefit of EVs is higher in slower traffic with frequent stops and lower on highways), the assignment can have a significant effect on energy use and, hence, environmental impact. Through this project, we have developed reference data about energy collections and constructed a set of machine learning models that can accurately predict the energy consumption for the whole fleet at the level of each trip. We have used these models to develop a scheduling and assignment strategy that can rotate the different vehicle types across the transit agencies’ routes. The optimization algorithm ensures that the vehicles are matched to trips considering weather patterns, expected congestion, and road gradients to minimize the overall energy usage. We list the key observations from our project for other practitioners below. Details are available in the report, and the list of source code and our publications are included in the appendix. 1. We have demonstrated the feasibility of collecting, merging and analyzing large volumes of high-resolution real-world telemetry data from a mixed vehicle fleet. To mitigate the inherent noise of the recorded GPS points, the team developed an algorithm that filters data and maps the points onto a street. The algorithm considers previous and subsequent location measurements and different characteristics of nearby streets to determine how likely the vehicle travels on them. Then, the team segmented the time series into disjoint contiguous samples based on adjacent road segments and repeated the outlier detection and removal. For each data point, the team added features corresponding to elevation changes within the samples, weather features, such as temperature, and traffic data, such as speed ratio between actual speed and free-flow speed. 2. We have developed two forms of machine learning models that be used to understand and analyze the energy operations of a mixed vehicle transit fleet. The micro prediction model provides estimates of instantaneous energy prediction for all types of buses (diesel, hybrid, and electric). Such a model is important in evaluating the energy impacts of real-time bus operation strategies, but it is challenging due to diversified driving cycles of transit buses. The model can help the drivers understand the impact of their driving behaviors and short-term congestions. The macro prediction models estimate average energy consumption across the whole trip considering the features: distance traveled, various road-type features, elevation change, day of the week, time of day, various weather features (temperature, humidity, etc.), and traffic features (speed ratio and jam factor). 3. We have demonstrated that it is possible to transfer the machine learning models we have developed in this project to other teams and cities by using inductive transfer learning. We also showed that the performance of the macro energy prediction models can be improved using a multi-task learning approach where the learning parameters are shared between the models being developed for different vehicle types. The advantage of this approach is improved learning performance as the models can exploit common spatio-temporal and environmental characteristics. 4. Finally, we have developed trip and vehicle assignment and scheduling algorithms that use the energy prediction models and develop a trip to vehicle type (diesel, electric, hybrid) assignment for the whole operation to reduce overall emissions and cost. We have shown through simulations that the proposed algorithms can save $\$$ 48,910 in energy costs and 175 metric tons of CO 2 emission annually for CARTA.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Integration of Soft Data Into Geostatistical Simulation of Categorical Variables

Uncertain or indirect “soft” data, such as geologic interpretation, driller’s logs, geophysical logs or imaging, offer potential constraints or “soft conditioning” to stochastic models of discrete categorical subsurface variables in hydrogeology such as hydrofacies. Previous bivariate geostatistical simulation algorithms have not fully addressed the impact of data uncertainty in formulation of the (co) kriging equations and the objective function in simulated annealing (or quenching). This paper introduces the geostatistical simulation code tsim-s, which accounts for categorical data uncertainty through a data “hardness” parameter. In generating geostatistical realizations with tsim-s, the uncertainty inherent to soft conditioning is factored into both 1) the data declustering and spatial correlation functions in cokriging and 2) the acceptance probability for change of category in simulated quenching. The degree or sensitivity to which soft data conditions a realization as a function of hardness can be quantified by mapping category probabilities derived from multiple realizations. In addition to point or borehole data, arrays of data (e.g., as derived from a depth-dependency function, probability map, or “prior realization”) can be used as soft conditioning. The tsim-s algorithm provides a theoretically sound and general framework for integrating datasets of variable location, resolution, and uncertainty into geostatistical simulation of categorical variables. A practical example shows how tsim-s is capable of generating a large-scale three-dimensional simulation including curvilinear features.

54 ENVIRONMENTAL SCIENCES↗

LiDAR-Aided Interior Orientation Parameters Refinement Strategy for Consumer-Grade Cameras Onboard UAV Remote Sensing Systems

Unmanned aerial vehicles (UAVs) are quickly emerging as a popular platform for 3D reconstruction/modeling in various applications such as precision agriculture, coastal monitoring, and emergency management. For such applications, LiDAR and frame cameras are the two most commonly used sensors for 3D mapping of the object space. For example, point clouds for the area of interest can be directly derived from LiDAR sensors onboard UAVs equipped with integrated global navigation satellite systems and inertial navigation systems (GNSS/INS). Imagery-based mapping, on the other hand, is considered to be a cost-effective and practical option and is often conducted by generating point clouds and orthophotos using structure from motion (SfM) techniques. Mapping with photogrammetric approaches requires accurate camera interior orientation parameters (IOPs), especially when direct georeferencing is utilized. Most state-of-the-art approaches for determining/refining camera IOPs depend on ground control points (GCPs). However, establishing GCPs is expensive and labor-intensive, and more importantly, the distribution and number of GCPs are usually less than optimal to provide adequate control for determining and/or refining camera IOPs. Moreover, consumer-grade cameras with unstable IOPs have been widely used for mapping applications. Therefore, in such scenarios, where frequent camera calibration or IOP refinement is required, GCP-based approaches are impractical. To eliminate the need for GCPs, this study uses LiDAR data as a reference surface to perform in situ refinement of camera IOPs. The proposed refinement strategy is conducted in three main steps. An image-based sparse point cloud is first generated via a GNSS/INS-assisted SfM strategy. Then, LiDAR points corresponding to the resultant image-based sparse point cloud are identified through an iterative plane fitting approach and are referred to as LiDAR control points (LCPs). Finally, IOPs of the utilized camera are refined through a GNSS/INS-assisted bundle adjustment procedure using LCPs. Seven datasets over two study sites with a variety of geomorphic features are used to evaluate the performance of the developed strategy. The results illustrate the ability of the proposed approach to achieve an object space absolute accuracy of 3–5 cm (i.e., 5–10 times the ground sampling distance) at a 41 m flying height.

47 OTHER INSTRUMENTATION↗

Next Generation System Analysis Model Recently Added Features and Future Plans - Abstract

The Nuclear Waste Policy Act of 1982, as amended (NWPA 1982), established the federal government’s responsibility to accept spent nuclear fuel (SNF) and high-level radioactive waste (HLW) from waste owners and generators for ultimate disposition. SNF generated by the current fleet of commercial nuclear reactors is being stored at the reactor sites in spent fuel pools (SFPs) and in dry independent spent fuel storage installations (ISFSIs). The US Department of Energy Office of Nuclear Energy (DOE-NE) is developing an Integrated Waste Management Program (IWMP) comprising a suite of options and supporting analyses to enable future informed choices. The IWMP is applying integrated waste management system architecture analysis, system engineering, and decision analysis principles to inform potential future decisions regarding potential nuclear waste management system architectures. Architecture analyses of the IWM system are being conducted to support the future deployment of a comprehensive system for managing nuclear waste that considers all major aspects of the back end of the nuclear fuel cycle (i.e., transportation, storage, and disposal). The Next Generation System Analysis Model (NGSAM) is an agent-based simulation software tool designed for the express purpose of modeling the IWM system. NGSAM imports data from the Oak Ridge National Laboratory (ORNL) Unified Database (e.g., historic assembly information, thermal profiles for assembly heat, at-reactor dry storage loadings) to ensure that the simulation initializes with a realistic representation of the state of commercial SNF in the United States. Recent major enhancements that have been implemented into NGSAM since NGSAM was last presented at the WM2019 conference include: • Tracking of railroad escort and buffer car acquisition. • Addition of heavy haul and barge routes for some sites, as well as support for user-defined inter-modal routes. • Updates to the logic that checks the thermal maps prior to package transport. • Addition of an allocation method that predicts when reactor sites will pack assemblies from their pools for dry storage and allocates packages to those reactor sites in the preceding periods, favoring direct transport packages and reducing the number of packages that reactor sites pack for dry storage at their ISFSIs. • Addition of reactor site family operational limits, which are used to limit the number of loads from the pool and from dry storage at a given reactor site per year. • Support has been added for multiple canister loading maps and packages having multiple compatible transportation overpacks. • Updates in the handling of non-commercial fuel, including a new database containing data to support the updates. • Support for repackaging at reactor sites. • Implementing additional output reports or modifying existing reports. • User edits can now be created and edited via the NGSAM website. • Ability to load packages for dry storage at ISF pools. • Same-type package blending at DOE sites. • Support for multi-mode transloading at reactor sites. These new features have improved NGSAM capabilities and/or improve the user experience with the model and will be discussed in more detail. The initial NGSAM requirements for advanced reactor fuels, reprocessing, treatment, and conditioning are preliminary and are described at a high level in this paper: analysts will provide more specific requirements to the NGSAM team in the future. Additionally, there are many data needs associated with modeling advanced reactors in NGSAM, but many of the data or plans are still in progress and/or yet to be fully defined. However, this document describes an initial exploration of the data relevant to this program. Advanced reactor data will likely require revision as concepts evolve and new considerations are made. This is a technical paper that does not take into account contractual limitations or obligations under the Standard Contract for Disposal of Spent Nuclear Fuel and/or High-Level Radioactive Waste (Standard Contract) (10 CFR Part 961). For example, under the provisions of the Standard Contract, spent nuclear fuel in multi-assembly canisters is not an acceptable waste form, absent a mutually agreed to contract amendment. To the extent discussions or recommendations in this paper conflict with the provisions of the Standard Contract, the Standard Contract governs the obligations of the parties, and this paper in no manner supersedes, overrides, or amends the Standard Contract. This paper reflects technical work which could support future decision making by DOE. No inferences should be drawn from this paper regarding future actions by DOE, which are limited both by the terms of the Standard Contract and Congressional appropriations for the Department to fulfill its obligations under the Nuclear Waste Policy Act including licensing and construction of a spent nuclear fuel repository.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations

Time-dependent orbital-free density functional theory (DFT) is an efficient method for calculating the dynamic properties of large-scale quantum systems due to the low computational cost compared to standard time-dependent DFT. In this work, we formalize this method by mapping the real system of interacting fermions onto a fictitious system of noninteracting bosons. The dynamic Pauli potential and associated kernel emerge as key ingredients of time-dependent orbital-free DFT. Using the uniform electron gas as a model system, we derive an approximate frequency-dependent Pauli kernel. Pilot calculations suggest that space nonlocality is a key feature for this kernel. Nonlocal terms arise already in the second-order expansion with respect to unitless frequency and reciprocal space variable ($\frac{ω}{qk_F}$ and $\frac{q}{2k_F}$, respectively). Given the encouraging performance of the proposed kernel, we expect it will lead to more accurate orbital-free DFT simulations of nanoscale systems out of equilibrium. Additionally, the proposed path to formulate nonadiabatic Pauli kernels presents several avenues for further improvements which can be exploited in future work to improve the results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Computing the Properties of Matter with Leadership Computing Resources (Closeout Report for DE-SC0018121)

In order to add more capabilities to Halide, we have designed a new framework called Tiramisu and integrated this framework into Halide. Since Tiramisu enables Halide to target heterogeneous architectures, our development efforts have been refocused on Tiramisu. Most high-performance computer systems today are complex and increasingly heterogeneous; they may have CPUs, GPUs and FPGAs. Achieving best performance requires taking full advantage of all these different architectures. To address this issue, we have designed Tiramisu, an optimization framework that enables Halide (and other DSLs) to target heterogeneous architectures. Tiramisu is an optimization framework that takes as input a high level, architecture-independent representation of code and a set of scheduling and data mapping commands that guide code transformation. The input can either be generated by a domain-specific language (DSL) compiler such as Halide or directly written by a programmer. Tiramisu then applies the user-specified code and data-layout transformations and generates an architecture-specific, low-level intermediate representation (IR) that takes advantage of modern architectural features such as multicore parallelism, non-uniform memory (NUMA) hierarchies, clusters, and accelerators like GPUs and FPGAs. We integrated Tiramisu within Halide and implemented a representative set of benchmarks to evaluate this integration. Tiramisu is now open source and is available for public use (http://tiramisu-compiler.org/). A paper about Tiramisu was published, it shows that Tiramisu extends Halide with many new capabilities and that Tiramisu can generate efficient code for multicores, GPUs, FPGAs and distributed heterogeneous systems. The performance of code generated by the Tiramisu backends matches or exceeds hand optimized reference implementations. For example, the multicore backend matches the highly optimized Intel MKL library on many kernels and shows speedups reaching 4x over the original Halide. In addition to making Tiramisu more robust, we have used Tiramisu to implement a set of representative tensor operation for constructing baryon building blocks required for multi baryon contractions in LQCD. In order to implement this code, we needed to generalize Tiramisu in two ways: first we needed to support indirect array accesses, and second, we needed to add support for complex numbers to Tiramisu. The code generated by Tiramisu is 6x faster than the reference code. Our efforts towards an MPI based multi-node version of tiramisu have matured and the resulting code scales well on multiple nodes (tests up to 512 KNL nodes have been undertaken).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗