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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Well Stimulation Treatment in California: Evaluation of Disclosure Data, May 2015 – October 2019

In this document, disclosure data from 1,228 well stimulations occurring May 2015 to October 2019 in California are evaluated. This evaluation updates a previous study that was based on 618 well stimulations occurring May 2015 to June 2016 (Stringfellow, W.T., Camarillo, M.K., and Jordan, P. 2017, Status of Well Stimulation in California Since Implementation of SB-4 Regulations, Berkeley National Laboratory, Berkeley, CA). While the goal of the previous study was to provide a summary of information obtained since passage of California Senate Bill No. 4—Oil and Gas, the goal of the current evaluation is to provide a basis for studying chemical indicators that could potentially be used to detect aquifer contamination. We evaluate chemical indicators is a separate document using the data contained herein as well as data from monitoring wells located within oil fields. Compared with the data used by Stringfellow et al. 2017, the current evaluation is based on a more diverse data set. While the previous study contained data for only two oil fields with more than 30 well stimulations, the current data set contains four oil fields with more than 30 well stimulations, making these data more ideal for comparisons using statistical tests. More producers and a new oil field, Buena Vista Nose, are represented in the current data set. Some well stimulation practices remain relatively unchanged since the previous study. Well stimulation is mostly occurring in Kern County with the exception of a single well stimulation in Orange County. Almost all well stimulations are hydraulic fracturing. The current data set contains two acid fracturing treatments and one matrix acidizing treatment. The median number of chemicals added per well stimulation—excluding water and proppant—was previously 21; the number in the expanded data set is 20. Median water added per well stimulation was previously 89,000 gallons and is now 98,000 gallons. While this water use represents a 10% increase, water use for hydraulic fracturing in California is still lower than water use in other oil and gas fields. Chemical formulations appear to have shifted since the previous study. This shift may be related to a change in the predominant service company. We identified 26 chemicals for which the frequency of use has changed by more than 30%. The total number of chemicals used has also expanded. Previously, 178 unique chemicals were identified as being added to well stimulation fluids. The total number of unique chemicals is now 205. Analytical data available for base and recovered fluids has expanded. The number of base fluid samples has increased from 12 to 35 and the number of recovered fluid samples has increased from 1,078 to 2,166. The expanded data set is more ideal for an evaluation of indicator chemicals and comparisons across different formations. The analytical data for recovered fluid samples indicates that many ions, radioactive constituents, and organics are consistently observed, making these chemicals ideal for consideration as potential indicators of aquifer contamination.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Coupling of CTF and TRACE for Modeling of Transients

This report documents the improvements that have been made to the capabilities for coupling CTF to systems codes-specifically, the US Nuclear Regulatory Commission (NRC) TRACE code. An initial systems coupling capability had been set up previously using a nonoverlapping domain approach with the codes exchanging data at the core boundaries. The present work adds a new approach using overlapping domains, in which the system code models the core as well. A new input format has been added to allow the user to specify the physical quantities to be exchanged and their location in the system model, which gives the flexibility of applying one-way or two-way coupling between the codes using the desired data exchanges. In addition to applying thermal-hydraulics (T/H) boundary condition (BC) values obtained from TRACE, a capability was added to allow CTF to apply flow resistance feedback to TRACE to match the CTF core pressure drop. Support was added for executing parallel CTF models within the CTF-systems coupling. The system coupling capability was successfully applied to a parallel MSLB transient, demonstrating that both the one-way and two-way coupling behaved as expected and provided substantial improvements to numerical stability and routine compared to the previous nonoverlapping domain coupling. An initial capability was also developed for performing restart calculations in CTF which will be used in the future for restarting CTF-TRACE simulations at specific points in the transient simulation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Investigation of Thermolytic Hydrogen Generation Rate in Tank 44 Dissolved Saltcake Samples

Saltcake core samples collected from Tank 44 in 2006 were dissolved to provide material for HGR measurements applicable to F-Area dissolved saltcake material. Additionally, characterization was performed on the Tank 44 saltcake material. The following are key results from the Tank 44 saltcake characterization. The Tank 44 Upper Saltcake Composite, corresponding to the 171 to 285 inch tank level, contained by mass approximately 69% sodium nitrate, 11% sodium carbonate, 8% sodium nitrite, smaller amounts of other salts and components, and 9% unquantified (which includes water, water of hydration, oxygen/hydrogen content of oxides and hydroxides, and uncertainty). The Tank 44 Lower Saltcake Composite, corresponding to the 76 to 114 inch tank level, contained by mass approximately 49% sodium carbonate, 18% sodium nitrate, smaller amounts of other salts, at least 8% sludge, and 9% unquantified (see above). The dissolved saltcake contained free hydroxide less than quantifiable (<0.01 M) due to the limited quantity of material that could be removed from the Shielded Cells based on the sample radioactivity. Measurement by pH paper provided an approximate pH of 12. The following are key results from the Tank 44 HGR testing. During boiling at 106.7 °C, HGR for Tank 44 dissolved saltcake without added glycolate was 7.2×10 -8 ft 3 h -1 gal -1 . During boiling at 106.9 °C, HGR for Tank 44 dissolved saltcake with 1000 mg/L of added glycolate was 8.2×10 -8 ft 3 h -1 gal -1 . For the test without added glycolate, the first several HGR measurements at 70, 85, and 100 °C gave indication of the release of dissolved hydrogen and should not be used to represent the sustained thermolytic HGR for those temperatures. The measurements at boiling are the best representation of thermolysis in this testing. Carbon dioxide was observed at concentrations up to 6 vol% in the flow-system offgas for the test at boiling. Methane generation was observed at 100 °C and boiling. Methane concentration in the total gas generated during testing remained well below the lower flammability limit for methane in air. The addition of 1000 mg/L of glycolate did not have a significant impact on the hydrogen generation rates measured during this testing. The low hydroxide concentration in the Tank 44 dissolved saltcake likely influenced the relatively low thermolytic HGR and high carbon dioxide release observations in this testing. Based on the observation that methane was generated or released upon heating SRS radioactive Tank 44 waste samples to 100 °C and above, we recommend gaining a greater understanding of the cause and mechanism of its generation. First, the applicable literature should be reviewed to reveal the thermolytic methane generation mechanisms of possible methane generating species in the SRS CSTF. If warranted, a plan should be developed for simulant tests with methylated siloxanes and other applicable compounds in order to gain a better mechanistic understanding of methane generation in the SRS CSTF.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Map Applications to Target Exascale Architecture with Machine-Specific Performance Analysis, Including Challenges and Projections

This Exascale Computing Project (ECP) milestone report summarizes the status of all 30 ECP Applications Development (AD) subprojects at the end of FY20. In October and November of 2020, a comprehensive assessment of AD projects was conducted by the ECP leadership. Reviews occurred virtually between October 27, 2020 and November 12, 2020. The review committee—consisting of the AD lead, deputy, and L3—was tasked with evaluating each subproject’s progress in porting their codes to early exascale architectures considered precursors to the planned exascale machines. This includes characterizing which modules have been ported to multi-accelerator nodes, initial performance analyses, the status of software integration, and a current vision of successes, obstacles, and next steps. As such, this report contains not only an accurate snapshot of each subproject’s current status but also represents an unprecedentedly broad account of experiences in porting large scientific applications to next-generation high-performance computing architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

FY2021 Improvements to the New CTH Code Verification & Validation Test Suite

Over the past few years, the CTH multiphysics hydrocode has overhauled its software quality and testing processes, implementing current best practices in software quality and building a robust V&V test suite comprised of traditional hydrocode verification problems, including ASC Tri-Lab Test Suite and Enhanced Tri-Lab Test Suite problems, as well as validation problems for some of CTH’s most frequently used equations of state, materials models, and other key capabilities. Substantial progress towards building this new test suite was made in FY19 and FY20. In FY21, the test suite has been expanded to include verification and validation tests of the Steinberg-Guinan-Lund (ST) viscoplastic model and the Johnson Cook (JFRAC) fracture model. Additionally, two new verification tests were added, covering hydrodynamics and high explosive (HE) modeling capabilities: the Kidder Gaussian density problem and the Escape of HE Products (EHEP) problem from the Tri-Lab Test Suite. This report discusses each of these test problems in detail. Verification test results are compared to analytic solutions. Validation test results are compared to experimental data. Wherever possible, convergence or mesh refinement studies are included. Additionally, while implementing the Kidder verification problem, a bug was identified that affects the use of tables to initialize pressure or density in 1D or 2D calculations. A brief discussion of the bug and its fix is included. CTH demonstrates good performance overall on the new test suite problems. Simulation results showed good agreement with analytic solutions for the Kidder problem, with convergence rates ranging between 1.8 and sub-linear, and relatively good agreement for the EHEP problem, though convergence rates for pressure and density were nearly 0. The ST and JFRAC strain rate loading verification tests show good agreement with analytic solutions. Likewise, CTH simulation results show good agreement with experimental validation data, including Taylor rod impact testing, for the materials tested. Future V&V work will focus on adding 2D and 3D versions of existing verification tests as well as adding validation tests of other frequently used capabilities such as other fracture models.

42 ENGINEERING↗
DOE OSTI2022

Upcycling Associated Natural Gas into Liquid Chemical Intermediates

This report assesses the opportunity to utilize associated natural gas (ANG) that is currently flared or vented by conversion to value-added chemicals. In cases where ANG production is not sufficient to justify on-site capture and added investments for transportation and storage, there may be commercial opportunities to perform conversion and value-added processing of ANG. This analysis focuses on CH 4 conversion to liquid intermediates, as opposed to gaseous product, due to the opportunity to transport large volumes of liquids, by truck or rail as opposed to pipeline. This report assesses market opportunities for four liquid intermediates: benzene, toluene, xylene, and formic acid.

03 NATURAL GAS↗
DOE OSTI2022

Field Work Proposal ERKJ358: Black-box training for scientific machine learning models (Final Report)

The overarching goal of this project is to develop a scalable black-box training capability for scientific machine learning (SciML) problems that are non-trainable with existing automatic differentiation (AD)-based algorithms. AD assumes that a loss function can be decomposed into a sequence of elementary operations whose derivatives are known. This assumption is violated when the loss function includes a black-box physical model (e.g., a legacy simulator). The current strategy, converting a black-box simulator to an AD-enabled code via differential programming, is inflexible and time-, labor-consuming. Thus, black-box optimization is a main workhorse for training SciML models, e.g., in scientific reinforcement learning, hyper-parameter fine tuning, designing SciML models with adversarial robustness, etc.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Preliminary Thermal-Hydraulic Analysis of the UTA–2 Subcritical Linear Accelerator–Driven System

The National Nuclear Security Administration’s mission includes establishing a reliable supply of 99 Mo without highly enriched uranium. Oak Ridge National Laboratory (ORNL) supports this objective through collaborative research and development with industrial partners. Niowave Inc., a current partner, is currently designing a subcritical linear accelerator-driven system (ADS) and preparing for the US Nuclear Regulatory Commission’s licensing process. Niowave’s system has the potential to efficiently supply medical radioisotopes. The technology includes a superconducting electron accelerator and a pile of both natural and low-enriched uranium (LEU) targets. The process fissions uranium and many valuable isotopes can then be extracted from the targets. Niowave is currently iterating through conceptual and detailed design processes for several system sizes. This report discusses UTA–2, which is at the demonstration stage. UTA–2 will validate numerical modeling results with experimental measurements before progressing to the detailed design of UTA–3, the commercial-sized ADS. The thermal-hydraulic behavior of the UTA–2 core design was numerically investigated using STAR-CCM+, as described in this report. STAR-CCM+, a state-of-the-art computational fluid dynamics (CFD) software that was commercially developed by Siemens, has an extensive user base and a set of validation studies. It is also compliant with the American Society of Mechanical Engineers’ Nuclear Quality Assurance 1 standard. Three cases are investigated in this report. Case 1 quantified the temperature field within the UTA–2 assembly and water tank using only conduction as the method of thermal energy transport. This simplified approach was overly conservative and yielded wetted cladding temperatures above the coolant saturation temperature. In this case, the maximum temperature of the wetted cladding surface of the highest power rod exceeded the saturation temperature of water by 63.8°C. Because of the overly conservative approach taken in Case 1 and its negative subcooled margin, buoyancy-driven natural circulation flow physics were implemented in Case 2. Adding coolant motion significantly distributed the thermal energy of the system through convective heat transfer. This relatively small amount of convective heat transfer significantly reduced system temperatures and increased the subcooled margin from –63.8 to 61.3°C. This margin confirmed that no boiling was expected during normal operation of UTA–2 at 230 W. Case 3 had no additional physics models but considered an overpower event during which the power of each LEU and natural uranium rod was at its respective peak values. This resulted in a study with the total assembly power equal to 176% of the nominal power of 230 W considered in Cases 1 and 2. The resulting natural circulation flows were slightly enhanced. The subcooled margin decreased slightly to 46.3°C, which is still a significant margin to local boiling of the water within the tank. This margin confirmed that no boiling was expected during an abnormal operation of UTA–2 at 406 W.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2023

Creation of Synthetic Electric Grids (SPP/MISO) Supporting PERFORM (Final Report)

Over the course of the project, two “realistic but not real” synthetic transmission-level grid models over the SPP-MISO and ERCOT footprints were created to provide more realistic data and increase the reliability and resiliency of the grids under a variety of scenarios. The synthetic ERCOT transmission grid is compatible with the distribution grid developed in collaboration with NREL. All generators are based on the EIA 860 data and a column with EIA plant code and Gen ID is added to generators of both grids so that they can be easily mapped. The improvements are also made to electric grids including N-1 contingencies with some remedial actions, improving the transmission lines to avoid lines in lakes, including an HVDC line to the SPP-MISO case, providing several generator parameters and their temporal constraints that were not included in EIA 860 form, generators’ cost curves, load offer curves, adding phase shifters and tap changers with impedance correction tables, adding reactive power control and partitioning the grids into active and reactive reserve zones and determine different types of the required reserve for each zone. Hourly load time series at the bus level were generated to create scenarios for solving power flow in different loading conditions. Weather measurement information and the models of renewable generators are used to directly include the impact of weather on the grids. Based on a variety of load and weather conditions the grids are improved to accommodate different conditions. The ERCOT 7k-bus grids were also modeled for the year 2030 with predicted improvements in renewable resources. The renewable generation model was also improved with historic weather data included. The impact of electric vehicles on the ERCOT grid is also modeled.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Technical Evaluation of Accelerated Basin De-Inventory Material Addition to Sludge Batch 11 (Rev. 1)

The Accelerated Basin De-inventory (ABD) program involves discarding spent nuclear fuel that is currently stored in L-Basin to the Defense Waste Processing Facility (DWPF) for vitrification. The first ABD discards will occur during the preparation of Sludge Batch (SB) 11. Savannah River Mission Completion has requested that the Savannah River National Laboratory assess the technical gaps related to the increased gadolinium poisoning requirement and the impacts of performing the Low Temperature Aluminum Dissolution (LTAD) process in Tank 51 with H-Canyon discards present. The following summarizes the evaluation of the impacts of increasing the quantity of gadolinium (and related topics) from what was previously evaluated in the SRNL studies of gadolinium-poisoned ABD material solubility, the overall ABD flowsheet review, and increasing the fissile mass loading in glass: 1) Based on literature surveys, there is no indication that organic interactions with gadolinium will be significant at the high pH (typically >13) conditions of the Concentration, Storage, and Transfer Facilities. Any interactions of gadolinium with organics in DWPF are not expected to adversely impact DWPF or downstream facilities. Thus, there is little-to-no residual risk from organic interactions with gadolinium [Gap closed]; 2) Adding depleted uranium to ABD material, targeting 235 U enrichment of 4.90% within each transfer window, will mitigate potential impacts from an increase in soluble 235 U enrichment during sludge washing and LTAD. The plan to take advantage of previous transfers and allow 235 U enrichment of >5% during the final transfer window carries a risk that Tank 51 supernate will have a 235 U enrichment of >5%, which should be evaluated for acceptance; 3) Increasing the gadolinium mass ratio to 3.0:1 Gd: 235 U(eq SLU ) should lead to the same or higher partitioning of gadolinium into the solid phase within the DWPF Chemical Process Cell, resulting in both liquid and solid phases with expected partitioning of Gd consistent with the prior solubility study [Gap closed for SB11]; 4) There are no expected impacts on DWPF melt temperature and melter operations due to the minimal ~0.2 weight percent (wt%) increase in Gd concentration relative to previous sludge batches [Gap closed for SB11]; 5) As observed previously, Gd is expected to enter the off-gas system via physical entrainment, but at a slightly higher concentration than what was observed for SB9 melter off-gas pluggage deposits (0.07 wt%) [Gap closed for SB11] ; 6) There are no expected impacts on DWPF recycle or the Recycle Collection Tank glycolate destruction process. [Gap closed for SB11]; 7) Gd is projected to be a trace component in the SB11 glass (<0.5 wt%) and can be ignored for process control. Trace components do not significantly impact glass durability, thus the conclusions of the previous Product Consistency Test evaluation at a fissile mass loading of 2,500 g fissile/m3 glass still applies to SB11. The ~0.1 wt% increase in Gd2O3 concentration relative to the previous study will not impact the predictability of SB11 glass with the DWPF Product Composition Control System (PCCS) models for durability or the acceptability of glass according to the Waste Acceptance Product Specifications (WAPS) criterion for product consistency [Gap closed for SB11]; 8) No additional Toxicity Characteristic Leaching Procedure testing is necessary for SB11 and the hazardous waste specification of the SB11 DWPF waste form is unchanged after the addition of the ABD stream [Gap closed for SB11]. The following summarizes the evaluation of the impacts of adding two-thirds of the ABD material to Tank 51 prior to LTAD: 1) The addition of two-thirds of the ABD increases overall aluminum mass from 1.39×10 4 kg to 1.64×10 4 kg (15.5% ABD Al). The form of the insoluble portion of the Al resulting from ABD addition should be the more readily dissolved Al(OH) 3 and amorphous forms. The portion of the ABD aluminum that is processed by LTAD is expected to be completely soluble, thus requiring that less of the boehmite in the sludge be dissolved to reach the same Al target in the SB. [Gap closed for SB11]; The expected LTAD impact on other components, as related primarily to the components in ABD, are discussed. Gd is expected to remain insoluble during LTAD and not impact the solubility of other components. [Gap closed for SB11]; The addition of two-thirds of the ABD increases overall projected SB11 uranium mass from 4,740 kg to 13,100 kg (63% ABD U) and the projected plutonium mass from 86.0 kg to 89.5 kg (3.9% ABD Pu). The addition of all of the ABD increases overall projected SB11 uranium mass from 4,740 kg to 16,100 kg (70% ABD U) and the projected plutonium mass from 86.0 kg to 90.4 kg (5.3% ABD Pu). The 235 U enrichment will be ≤5%. The fissile uranium will be adequately poisoned by Gd and the fissile Pu will be adequately poisoned by Fe from the sludge. [Gap closed for SB11]; There is a low risk that ABD addition will impact the rheology or pumpability of the slurry. There is a low but higher risk of ABD addition prior to LTAD impacting the settling rate; Based on the evaluation of adding two-thirds of the ABD material and all of the ABD material prior to the LTAD process, there is no volume or mass limit that would need to be imposed on ABD additions prior to LTAD. [Gap closed for SB11]. Revision 1 of this report addresses a variation on the ABD additions and LTAD strategy where sodium hydroxide additions for LTAD may be performed intermittently or concurrently with an ABD addition window. The proposed change does not alter the conclusions of this evaluation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Direct Measurement of Small Particle Growth and Aging at the Atmospheric Radiation Measurement Southern Great Plains Observatory Field Campaign Report

Two identical Captive Aerosol Growth and Evolution (CAGE) chambers were operated at the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Southern Great Plains (SGP) observatory in the late summer and fall of 2021. The field study was scheduled to begin in spring, 2020, but was delayed because of the pandemic. CAGE chambers are designed to expose particles to an environment that mirrors that of the surroundings with or without a controlled perturbation designed to assess a sensitivity. The analysis here focuses on roughly the last two months of the overall study period during which measurements were almost continuous and when several perturbation experiments were conducted. Though the utility of a dual-chamber system is the ability to measure the influence of a single change on top of ambient conditions, both chambers were initially operated in the same way, with ambient air pulled through the gas exchange channel in both and ammonium sulfate particles injected into both. The similar time-dependent particle growth observed in the chambers for those periods provides confidence in differences observed during the subsequent perturbation experiments. The growth rate of particles in the reference chamber into which only ammonium sulfate particles were injected and for which only ambient air was pulled through were used to describe time-of-day averages. The average growth rate was highest in the evening and in the morning after sunrise and lowest in the late afternoon. The sensitivity of particle growth to secondary aerosol precursor gases was studied by adding them at a controlled rate to the ambient air flow pulled through one of the two chambers. Addition of 5 ppb of α-pinene resulted in an average particle growth rate of 4.4 nm hr -1 , compared with that of just 0.8 nm hr -1 in the reference chamber. The added α-pinene also triggered one new particle formation (NPF) event in the early evening just before sunset and another in the morning just after sunrise. Similarly, addition of 5 ppb of SO 2 to one chamber led to a pair of NPF events and to increased particle growth rate, though unlike the impact of added α-pinene, growth was enhanced only during the daytime when OH concentration is highest. The influence of aerosol liquid water on secondary aerosol formation and particle growth was investigated by injecting ammonium sulfate seed particles into one chamber and potassium sulfate particles into the other. Particles were injected into the two chambers four times over a 1.5-day period. The chamber relative humidity (RH) history during and following each injection was used to determine whether each particle type was crystalline or aqueous. For the case when both particle types remained crystalline throughout the period, they were tracked and for the case when they remained aqueous, the magnitude and time-dependence of the growth of both were almost exactly the same. For the other two cases the ammonium sulfate particles deliquesced upon injection and remained aqueous, while the potassium sulfate particles remained crystalline. For those two cases, the aqueous particles grew substantially faster than did the crystalline particles, providing evidence of the role of aerosol liquid water on secondary aerosol formation and particle growth.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Fermilab Accelerator Division Electronic Logbook (ADEL) at 10 Years

The current Fermilab Accelerator Division (AD) Electronic Logbook (ADEL) wasfirst released in 2013. It’s creation a decade ago represented a markedimprovement over the previous electronic logbook (eLog) and brought about the first consolidated Fermilab AD eLog built upon a relational database. Over the past ten years, ADEL has performed admirably, logging nearly one million user entered entries, comments and files, undergoing a revision and adding many additional features. However, as the work of Fermilab has changed, so has theuse of ADEL, some of which it had not been designed for.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Spark-Assisted HCCI Residential CHP

A transformative small spark ignition (SI) internal combustion (IC) engine fueled with natural gas was developed for combined heat and power (CHP) applications using a combination of cycle simulations, computational fluid dynamics (CFD) modeling, and engine experiments. The resulting 1 kW CHP engine was demonstrated to achieve 36.1% brake thermal efficiency (BTE) while meeting aggressive exhaust emissions targets using a low-cost three-way catalyst. Starting from a “clean-sheet” design, modeling tools were used to select the optimal engine parameters and operating characteristics. The disruptive technologies developed for the CHP system have a target lifetime of at least 10 years. The engine cost at volume of 10,000 units was estimated to be $\$$1,050. A combination of experimental and simulation results were used to identify a path to the program target of 38.6% BTE. Base engine design parameters (i.e., displacement, speed, bore, stroke, valve timings, and compression ratio) were optimized to reduce friction, heat transfer, and exhaust losses. The base clean sheet prototype engine achieved 32% BTE. Optimization of the lube oil and coolant temperatures added 1.8% BTE. The addition of exhaust gas recirculation added 1.1% BTE. Novel thermal barrier coatings (TBCs) developed over the course of the project added 1.2% BTE. Further improvements in engine friction reduction (1.3% BTE) and improved combustion (1.2% BTE) are estimated to meet the program target 38.6% BTE, while also meeting the stringent criteria pollutant emissions targets.

42 ENGINEERING↗
DOE OSTI2022

Evaluation of Mechanistic and Empirical Models against Existing FFRD and LOCA Experimental Databases

The desire of the nuclear industry to improve the economics of existing nuclear power plants has necessitated research into the potential of a phenomenon known as fuel fragmentation, relocation, and dispersal (FFRD). This phenomenon is possible during a loss-of-coolant accident (LOCA) at relatively high burnup. The Nuclear Energy Advanced Modeling and Simulation program has been developing simulation capabilities for FFRD and LOCA in the BISON fuel performance code for multiple years. This year, the effort has been focused on evaluating new lower length scale informed pulverization thresholds as well as updating and adding new empirical models for various phenomena. Models added or updated this year include a preliminary transient fission gas release model, new high-temperature Zircaloy creep models, a Zircaloy rupture opening area model, and a temperature-dependent emissivity during radiation from the fuel rod to the surrounding atmosphere. The models are verified through implementation tests to demonstrate code correctness after addition to BISON. The models are then assessed against a subset of the existing BISON validation suite for LOCA and FFRD cases. Two new cases, Studsvik Rods 192 and 193, have been added. The results indicate that the inclusion of a bubble pressure evolution model in the bubbles in the high-burnup structure has the largest impact compared to the 3D fracture criterion on reducing the calculated amount of pulverized fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Towards reverse mode automatic differentiation of Kokkos-based codes

Derivative computation is a key component of optimization, sensitivity analysis, uncertainty quantification, and the solving of nonlinear problems. Automatic differentiation (AD) is a powerful technique for evaluating such derivatives, and in recent years, has been integrated into programming environments such as Jax, PyTorch, and TensorFlow to support derivative computations needed for training of machine learning models, facilitating wide-spread use of these technologies. The C++ language has become the de facto standard for scientific computing due to numerous factors, yet language complexity has made the wide-spread adoption of AD technologies for C++ difficult, hampering the incorporation of powerful differentiable programming approaches into C++ scientific simulations. This is exacerbated by the increasing emergence of architectures, such as GPUs, with limited memory capabilities and requiring massive thread-level concurrency. C++ AD tools must effectively use these environments to bring novel scientific simulations to next-generation DOE experimental and observational facilities. In this project, we investigated source transformation-based automatic differentiation using LLVM compiler infrastructure to automatically generate portable and efficient gradient computations of Kokkos-based code. We have demonstrated that our proposed strategy is feasible by investigating the usage of a prototype LLVM-based source transformation tool to generate gradients of simple functions made of sequences of simple Kokkos parallel regions. Speedups of up to 500x compared to Sacado were observed on NVIDIA V100 GPU.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Roles of Metal Promoters (Co, Cu, K, Ni, Zn, and Cs) in Microwave-Assisted Methane Dehydroaromatization to Aromatics Over Mo-Supported HZSM-5

Microwave (MW)-assisted methane dehydroaromatization (MDHA) offers methane conversion to more value-added aromatics, thus generating revenue and mitigating the flaring emission. We previously found that Mo/HZSM-5, despite offering higher aromatic yield, experienced rapid deactivation under microwave irradiation. Adding metal promoters is one of the solutions to not only modulate the reaction/deactivation pathways, but potentially modify the heating properties of modified Mo/HZSM-5 under MW-assisted MDHA. In this study, Mo/HZSM-5 was modified with various metal promoters (Co, Cu, K, Ni, Zn, and Cs) and their catalytic performance was assessed and correlated with their physical and chemical properties upon adding metal promoters.

Mai, Duy Hien↗
DOE OSTI2024

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

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DOE OSTI2025

CLEAP Project: OR-SAGE Analysis for MT, UT, and CO States

The OR-SAGE tool is designed to use industry-accepted practices in screening sites and then employ the proper array of data sources through the considerable computational capabilities of GIS technology available at ORNL. The tool was developed to screen the potential for NPP siting on a national and regional basis. However, because of the tool granularity, it is often focused specifically on the immediate area around user sites of interest. If data center siting parameters can be added to OR-SAGE, the ability to evaluate data center siting on a localized scale will be beneficial.1 More than 60 data sets have been collected and processed by ORNL to develop exclusionary, avoidance, and suitability criteria for screening sites for a variety of power generation types, including nuclear power plants. Available site evaluation parameters include population density, slope, seismic activity, proximity to cooling-water sources, proximity to hazard facilities, avoidance of protected lands and floodplains, susceptibility to landslide hazards, and many others. All siting parameters should be considered as flags to inform siting decisions and should not be used to rule in or rule out any NPP site. Once data center siting parameters are identified, appropriate data sets will be collected and processed. The OR-SAGE process is very versatile. Essentially, OR-SAGE is a visual, relational database. The database partitions the contiguous United States, a total of 720 million hectares (~1.8 billion acres), into 100-m by 100-m (1 hectare or ~2.5 acre) cells. The database is tracking just under 700 million individual land cells. Successive suitability criterion is applied to each cell in the database. User-specified thresholds can be applied to each siting parameter data layer. In this manner, a variety of scenarios can be quickly and thoroughly evaluated. Data can be added and/or revised within OR-SAGE to address user interests. Siting security assessment capability is currently being added to OR-SAGE. Security is expected to be of concern at data centers whether it is collocated with a nuclear power generating technology or not. If data center is collocated with a nuclear power generating source, the security threat attractiveness level of both will likely increase. It will be of additional benefit if a potential data center site is also assessed for security vulnerability.

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