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At least 37 records · Page 2

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DOE OSTI2022

Coupling localized Noah-MP-Crop model with the WRF model improved dynamic crop growth simulation across Northeast China

Croplands play a critical role in regulating the energy and moisture exchanges between the land surface and atmosphere. However, the interactions between cropland and climate are usually poorly represented due to a lack of detailed representation in crop types and field management. Here, we coupled the Noah-MP-Crop model with the state-of-the-art Weather Research and Forecasting (WRF) model to explore and evaluate the crop growth dynamics in response to climate variations across Northeast China. The default parameters of the crop model were not exactly suitable for the agricultural ecosystems in Northeast China. The detailed cropland distribution, and crop phenology parameters including growing degree days (GDD) and planting (harvesting) date were first created using multi-source remote sensing products and reanalysis data, and was then successfully used to simulate the growth and yield for corn and soybean and associated energy exchanges. We also optimized and calibrated other crop parameters using the time-series of the Moderate Resolution Imaging Spectroradiometer (MODIS) land surface products. The modified crop model substantially improved the simulation of crop growth, plant physiology, and biomass accumulation for both corn and soybean. Coupling the localized dynamic crop model into the WRF led to considerable decreases in the simulated mean-absolute-errors (MAEs) and biases of the leaf area index, evapotranspiration, and gross primary production compared with the MODIS observed values. Compared with the statistical yield from each province, the modified crop model underestimated the corn yield from 11.1% to 48.6%, whereas overestimated the soybean yield from 16.5% to 162.6%.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Spectroscopic Signatures of MQ-Resins in Silicone Elastomers

Polysiloxane elastomers have a large application space due to their versatile cross-linking chemistry and highly tunable physical and mechanical properties. One approach for improving the mechanical integrity of commercial polysiloxane “silicone” elastomers while maintaining their optical transparency is the addition of small, silicone-resin molecules to the network. However, both the poly(dimethylsiloxane) (PDMS) network and the silicone-resin particles have an amorphous structure and complex chemistry, which makes the characterization of their structural properties and segmental network dynamics difficult. Here, we report the synthesis and characterization of a series of model silicone networks modified with a specific class of silicone-resin known as MQ-resin using Raman and advanced nuclear magnetic resonance (NMR) spectroscopy methods. Raman spectroscopy was successfully used to quantify the contribution of the MQ-resin to the network, to determine the type of MQ-resin present in the network, and to investigate the completeness of the network cross-linking reaction. Furthermore, solid-state and 1H double-quantum (DQ) NMR spectroscopies were used not only as a detection method for the MQ-resins but also to quantify changes in the segmental dynamics of the network as a function of MQ-resin concentration. The combination of Raman and NMR spectroscopies describes a series of samples where the MQ-resin particles and PDMS chains maintain their independent segmental dynamics up to high concentrations of MQ-resins (40–50% MQ), where the physical properties of the resin dominate the physical properties of the overall network. The results from our spectroscopic analyses are consistent with the results from macroscopic characterization techniques such as solvent uptake and mechanical testing. The spectroscopic insights into the structure–property relationships of PDMS-MQ composites presented in this study are a valuable tool not only for the synthesis and reverse engineering of future generations of commercial silicone elastomers but also for understanding the mechanisms of aging and degradation over the material lifetime.

36 MATERIALS SCIENCE↗

DOE OSTI2022

On Using Linux Kernel Huge Pages with FLASH, an Astrophysical Simulation Code

We present efforts at improving the performance of FLASH, a multi-scale, multi-physics simulation code principally for astrophysical applications, by using huge pages on Ookami, an HPE Apollo 80 A64FX platform. FLASH is written principally in modern Fortran and makes use of the PARAMESH library to manage a block-structured adaptive mesh. We explored options for enabling the use of huge pages with several compilers, but we were only able to successfully use huge pages when compiling with the Fujitsu compiler. As a result, the use of huge pages substantially reduced the number of translation lookaside buffer misses, but overall performance gains were marginal.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Sensor Fusion: Comprehensive Real-Time, On-Line Monitoring for Process Control via Visible, Near-Infrared, and Raman Spectroscopy

On-line monitoring based on optical spectroscopy provides unprecedented insight into the chemical composition of process streams or batches. Amplifying this approach through utilizing multiple forms of optical spectroscopy in sensor fusion can greatly expand the number and type of chemical species that can be identified and quantified. This is demonstrated herein, on the analysis of used nuclear fuel recycling streams: highly complex processes with multiple target and interfering analytes. The optical techniques of visible absorbance, near infrared absorbance, and Raman spectroscopy were combined to quantify plutonium (III, IV, VI), uranium (IV, VI), neptunium (IV, V, VI), and nitric acid. Chemometric modeling was used to quantify analytes in process streams in real-time and results were successfully used to enable immediate process control and generation of a product stream at a set composition ratio. This represents a significant step forward in the ability to monitor and control complex chemical processes occurring in harsh chemical environments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Semi-Supervised Domain Adaptation for Cross-Survey Galaxy Morphology Classification and Anomaly Detection

In the era of big astronomical surveys, our ability to leverage artificial intelligence algorithms simultaneously for multiple datasets will open new avenues for scientific discovery. Unfortunately, simply training a deep neural network on images from one data domain often leads to very poor performance on any other dataset. Here we develop a Universal Domain Adaptation method DeepAstroUDA, capable of performing semi-supervised domain alignment that can be applied to datasets with different types of class overlap. Extra classes can be present in any of the two datasets, and the method can even be used in the presence of unknown classes. For the first time, we demonstrate the successful use of domain adaptation on two very different observational datasets (from SDSS and DECaLS). We show that our method is capable of bridging the gap between two astronomical surveys, and also performs well for anomaly detection and clustering of unknown data in the unlabeled dataset. We apply our model to two examples of galaxy morphology classification tasks with anomaly detection: 1) classifying spiral and elliptical galaxies with detection of merging galaxies (three classes including one unknown anomaly class); 2) a more granular problem where the classes describe more detailed morphological properties of galaxies, with the detection of gravitational lenses (ten classes including one unknown anomaly class).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Microfluidic Liquid-Liquid Extraction Chip with Integrated Raman Sensors (Phase I and Phase II Final Report)

As demand for electricity continues to increase worldwide, the world’s nuclear power generating capacity will continue to grow. Nuclear power is the most environmentally benign way of producing electricity on a large scale. The long-term successful use of nuclear power, however, is critically dependent upon adequate and safe processing and disposal of spent nuclear fuels. A very important feature of nuclear energy is that spent fuels can be reprocessed to recover fissile and fertile materials that can then be used as fresh fuel for nuclear power plants. The DOE-NE Fuel Cycle Research and Development (FCR&D) is currently developing nuclear material reprocessing technologies. In a typical nuclear fuel reprocessing system, centrifugal contactors are used as liquid-liquid extraction devices where two immiscible liquids are mixed at high speeds using a rotor, which creates a fine dispersion of droplets of organic phase in an aqueous phase that contains the analyte. Understanding the extraction efficiency at these contactors through modeling and simulation is important in the development of reprocessing technologies and the optimization of current technologies such as the PUREX process. The outcome of this program will be a liquid-liquid microfluidic flow cell chip with embedded spectroscopic sensors for the analysis of extracted analytes. This device will be useful in the optimization of new fuel reprocessing schemes as well as existing reprocessing processes by providing a microfluidic modeling platform to optimize extraction parameters. The Phase I and Phase II work developed a microfluidic chip design that allows integration of Raman and absorption fiber optic probes and successfully demonstrated the feasibility of using Raman and absorption probes to detect key analytes that partition into the aqueous and organic phases.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Investigation of near-field jet stability of a single-hole injector based on fast X-ray phase contrast imaging and image feature matching

Fuel spray is very effective in controlling the combustion process to improve engine performance and reduce emissions. Understanding the spray unstability during the injection process is of importance to improve the control of spray characteristics and engine operation. In this study, near-field biodiesel jets were recorded using fast X-ray phase contrast imaging and the flow features inside the jet were extracted using Speeded Up Robust Features (SURF) method. Here, the image similarity by feature matching was successfully used to represent the near-field jet stability. Based on the jet stability, an injection process can be divided into five stages: an unstable stage at needle opening, a partially stable transition stage at needle opening, a stable stage, a stable transition stage at needle closing and an unstable stage at needle closing. The ranges of needle lift for five stages were also determined. The jet unstability is highly related to the cavitation formation and gas purging process during needle opening. The variation of stable jet feature is dependent on the needle lift at needle closing. Higher needle lift for the similar jet feature at needle opening indicates a hydraulic delay compared to needle closing. Finally, the possible reasons of jet feature formation and feature detection used on the multi-hole injector are discussed.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

Bayesian optimization of the beam injection process into a storage ring

We have evaluated the data-efficient Bayesian optimization method for the specific task of injection tuning in a circular accelerator. In this paper, we describe the implementation of this method at the Karlsruhe Research Accelerator with up to nine tuning parameters, including the determination of the associated hyperparameters. We show that the Bayesian optimization method outperforms manual tuning and the commonly used Nelder-Mead optimization algorithm in both simulation and experiment. The algorithm was also successfully used to ease the commissioning phase after the installation of new injection magnets and is regularly used during accelerator operations. We demonstrate that the introduction of context variables that include intrabunch scattering effects, such as the Touschek effect, further improves the control and robustness of the injection process.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Full Technical Report: High-Rate Carbide Growth by Evaporation

Boron carbide (B 4 C) is an attractive inertial confined fusion (ICF) ablator and a unique ultra-hard material with numerous current and potential applications. What makes B 4 C attractive as an ablator is its relatively high density and the ability to form a stable glassy phase combined with excellent chemical and mechanical stability. Despite these advantages, the fabrication of B 4 C ablators has remained a challenge. Magnetron sputtering, our current frontrunner approach for B 4 C deposition, exhibits low deposition rates (< 2 μm/h) and undesirable nodular defects within the film structure that are believed to generate from the dusty plasma around the sputtering source. The goals of this project were to (1) establish alternative plasma-free, electron beam evaporation (EBE) capabilities for the deposition of thin films that are needed in mission-critical programs and; (2) demonstrate the feasibility to deposit B 4 C films at high rates by EBE in a bottom-up geometry and characterize their stoichiometry. In this feasibility study, we initially developed the capability to convert a general-use vacuum chamber into an electron beam evaporator as needed, or on demand. Then, we successfully used this setup to deposit films made of boron carbide and various other materials. By adjusting the deposition parameters and the evaporation source material, we were able to demonstrate the feasibility of reaching deposition rates as high as 8 μm/h, which is about 4 times the maximum rates obtained through sputtering methods. We predict that these values can still be further improved by implementing enhanced thermal control measures for the target source and optimizing electron beam parameters (ie. current, sweeping and frequency) since ceramic materials with similar densities to B 4 C can exhibit deposition rates of about twice this value. We anticipate that the skills and capabilities developed throughout this project will prove relevant not only to the HED and ICF campaigns but also to numerous existing and prospective applications focused on the development of ultra-hard carbide coatings. The fresh set of tools here developed will also facilitate the preparation and research on future new target materials of interest beyond B 4 C.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Expected tracking performance of the ATLAS Inner Tracker at the High-Luminosity LHC

The high-luminosity phase of LHC operations (HL-LHC), will feature a large increase in simultaneous proton-proton interactions per bunch crossing up to 200, compared with a typical leveling target of 64 in Run 3. Such an increase will create a very challenging environment in which to perform charged particle trajectory reconstruction, a task crucial for the success of the ATLAS physics program, and will exceed the capabilities of the current ATLAS Inner Detector (ID). A new all-silicon Inner Tracker (ITk) will replace the current ID in time for the start of the HL-LHC. To ensure successful use of the ITk capabilities in Run 4 and beyond, the ATLAS tracking software has been successfully adapted to achieve state-of-the-art track reconstruction in challenging high-luminosity conditions with the ITk detector. This paper presents the expected tracking performance of the ATLAS ITk based on the latest available developments since the ITk technical design reports.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

An electrochemical generator for the continual supply of 213 Bi from 225 Ac for use in targeted alpha therapy applications

Bismuth-213 is a radionuclide of interest for targeted alpha therapy and is supplied via a radiochemical generator system through the decay of 225 Ac. Radionuclide generators employ longer lived “parent” radionuclides to routinely supply shorter-lived “daughter” radionuclides. The traditional 225 Ac/ 213 Bi radiochemical generator relies on an organic cation exchange resin where 225 Ac binds to the resin and 213 Bi is routinely eluted. These resins degrade when they absorb large doses of ionizing radiation (>1 × 10 6 Gy/mg), which has been observed when the loading activity of 225 Ac exceeds 2.59*10 9 Bq (70 mCi). Herein we report the development of an electrochemical generator for the supply of 213Bi that has the potential to overcome this limitation. Bismuth-213 spontaneously electrodeposits onto nickel foils in 0.1 M hydrochloric acid at 70 °C. Using this method, we were able to plate an average of 73 ± 4 % of the 213 Bi in solution and obtain a final 213 Bi recovery of 65 ± 8 % in 0.1 M citrate pH 4.5 via reverse electrolysis using titanium as the cathode. The recovered 213Bi had an average radiochemical purity of >99.8 % and was successfully used to radiolabel DOTATATE with an average radiochemical yield of 85.1 % (not optimized).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Raman Spectroscopy to Detect and Measure NOW Pheromones ("Orchard in a box")

Insect sex pheromones are chemical compounds that insects release to attract mates over distances of hundreds of meters or even kilometers, in complete darkness and without any audible signals. Use of synthetic forms of key compounds have in some cases become an essential component of monitoring and/or managing key pests of agricultural crops, including navel orangeworm (Amyelois transitella) (NOW) in California tree nuts. There are currently multiple commercially available mating disruption products available for NOW and recent studies have demonstrated that they can be effectively used to reduce crop damage. How mating disruption works is not fully established and likely varies across products and target species. For instance, it is not well understood how synthetic pheromones compete with natural pheromones and, in the case of monitoring, how efficaciously the insect follows the diffusing plumes, especially across large blocks and at plot borders. Whether an aerosol puffer is used for mating disruption or lure for monitoring population development, we currently lack the ability to fully understand how these synthetic pheromone compounds diffuse away from their point-source of emission – and subsequently how this might affect the efficacy of mating disruption and/or the accuracy of monitoring efforts. In response to these unknowns, Raman spectroscopy may offer a way to detect synthetic pheromone because of its analytical properties and recent technological advancements. In combination with nanostructured probes, RS has demonstrated the capability to detect volatiles at extremely low concentrations. We proposed to evaluate the use of Raman for the detection of synthetic and natural NOW pheromones and, were that to be successful, use this tool in subsequent years to measure pheromone diffusion in orchards.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Improved internal short circuit models for thermal runaway simulations in lithium-ion batteries

Thermal runaway (TR) modeling is one of the primary tools that can be used to overcome challenges associated with lithium-ion battery (LIB) safety. Among all LIB accidents that have occurred over the past decade, Internal Short Circuit (ISC) remains the most common trigger mechanism. Many available models in the literature either use a simplified approach to simulate ISC or completely ignore its contribution. The aim of this study is to understand the nature of the heat released for different types of ISC scenarios, including aluminum-anode, anode–cathode, and copper-cathode ISC. We study ISC behavior using a coupled electrochemical–thermal model with an integrated TR chemical kinetics solver built in the COMSOL Multiphysics framework. The time duration of heat release and the magnitude of the peak ISC current are studied as functions of parameters such as the size of the penetrating filament and the capacity of the cell. The numerical results are used to build an empirical model validated against the published experimental TR propagation data. Our model can be successfully used as a viable low-cost substitute in lower order (lumped) TR simulations to enable TR prevention and mitigation.

Singh, Bakhshish Preet (ORCID:0000000264751992)↗

DOE OSTI2021

FY2021 Progress Report on BISON Metallic Fuel Model Development and V&V Using EBR-II Legacy Data

In this report, the activities and achievements made by Argonne National Laboratory for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) BISON code metallic fuel validation and verification project in FY2021 are summarized. The cladding degradation model based on the FCCI/CCCI wastage calculations has been developed and implemented into BISON. A comprehensive evaluation of the cladding degradation model was performed based on FIPD data of the IFR experiment X447. BISON objects were also developed to enable direct use of time-varying cladding outer surface temperature profile as temperature boundary conditions, which proved to provide more accurate temperature predictions for the metallic fuel pins irradiated in EBR-II. Additionally, a new BISON object was implemented to enable direct comparison between BISON predicted data and FIPD-based post-irradiation examination (PIE) results, which would significantly facilitate BISON metallic fuel verification and validation (V&V) activities. These new BISON-FIPD integration features were used in the establishment of a low-burnup fuel swelling evaluation framework as demonstration. The framework was successfully used to evaluate current fuel swelling models based on the IFR experiment X423.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Modeling gas breakthrough and flow phenomena through engineered barrier systems using a discrete fracture approach

Compacted clays are being considered to build engineered barrier systems (EBS) intended for the safe isolation of high-level nuclear waste (HLW) and spent nuclear fuel (SNF). The corrosion of the metallic canister containing the HLW/SNF will lead to the generation and buildup of the gas pressure in the more internal part of the clay buffer. This phenomenon would eventually trigger the formation and propagation of fractures in the clay barrier, jeopardizing its safety functions. Here, in this work, we propose to use the fragmentation technique (MFT) to model evolving fractures in clays triggered by gas pressurization. The MFT has been successfully used to model the formation of fractures in concrete, drying cracks in soil, hydraulic and thermo-fractures in rocks. In this work, we extend the MFT to deal with multiphase fluid flow in deformable porous media, and we upgraded a fully coupled computer finite element code using the extended technique. The proposed approach is first verified against analytical solutions and is then applied to model gas breakthrough experiments in clays. A very satisfactory performance of the method is observed in all the analyses, showing the potential of the MFT to tackle multiphase flow problems in deformable porous media with evolving discontinuities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Raman Spectroscopy to Detect and Measure NOW Pheromones. Annual Report [2021]

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Raman Spectroscopy to Detect and Measure NOW Pheromones. Annual Report [Dec 2021]

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Transient flow modeling in fractured media using graphs

In this work, we describe a method to simulate transient fluid flows in fractured media using an approach based on graph theory. Our approach builds on past work where the graph-based approach was successfully used to simulate steady-state fluid flows in fractured media. We find a mean computational speedup of the order of 1400 from an ensemble of a 100 discrete fracture networks in contrast to the O(10 4 ) speedup that was obtained for steady-state flows earlier. However, the transient flows considered here involve an additional degree of complexity that was not present in the steady-state flows considered previously with a graph-based approach, that of time marching and solution of the flow equations within a time-stepping scheme. We verify our method with an analytical test case and demonstrate its use on a practical problem related to fluid flows in hydraulically fractured reservoirs. By enabling the study of transient flows, we create an opportunity for a wide set of possibilities where a steady-state approximation is not sufficient, such as the example motivated by hydraulic fracturing that we present here. This work validates the concept that graphs are able to reliably capture the topological properties of the fracture network and serve as effective surrogates in an uncertainty-quantification framework.

58 GEOSCIENCES↗