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DOE OSTI2020

Classical double copy of nonsingular black holes

We apply the classical double copy procedure to a class of regular, non-singular black hole solutions. We give several examples, paying particular attention to a string-theory-corrected black hole solution emerging from T-duality. Non-perturbative stringy corrections introduce an ultraviolet (UV) zero-point length cutoff which results in non-singular black hole spacetimes. Apart from the UV regulator, the solution is equivalent to the Bardeen black hole spacetime. We extend this solution to include an asymptotic de Sitter background. All Yang-Mills field theory quantities associated with the double copy are well-behaved and finite for all values of parameters. Furthermore, we present a thorough analysis of the black hole horizon structure, additionally uncovering a simple yet new connection between horizons on the gravity side and electric fields on the gauge theory side of the double copy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Coherency-Based Detection Algorithm for Synchrophasor Cyberattacks

The wide area monitoring system (WAMS) is critical for power system situational awareness, but represents a growing cybersecurity vulnerability. Malicious adversaries may seek to compromise one or more PMUs in order to effect control decisions that unnecessarily disrupt typical grid operations. One example of a particularly pernicious attack vector is the spoofing or replaying of a fault event using one or more compromised PMUs. This work documents the development and validation of a coherency-based cyberattack detection algorithm that integrates a sliding-window singular value decomposition (SVD) with physics-based partitioning analysis to achieve accurate classification of events. Special consideration is given to discerning a sophisticated fault-replay or fault spoofing attack from actual faults. A software-based cybersecurity testbed has been developed for rigorous testing of the algorithm. The algorithm is further validated using simulated synchrophasor datasets obtained from a MinniWECC 63-bus test system. Results show that the algorithm can successfully detect fault-replay attacks even when over half of the PMUs are compromised.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Agronomic performance of 27 Populus clones evaluated after two 3–year coppice rotations in Henan, China

Selecting superior clones is the first step for commercial short–rotation coppice cultures to provide biomass and bioenergy. Till date, such selection for hybrid Populus clones in middle China is absent. Here we describe the growth, aboveground biomass production and cell wall composition of 27 hybrid poplar clones in Henan, China for two 3–year rotations. Significant variation in these three characteristics over two triennial rotation coppices among the 27 poplar clones was observed. During two 3–year rotation coppices, clones ‘276’, ‘02–17’, and ‘599’ showed relatively higher tree heights and larger basal diameters than those of the other clones. However, the most productive clones were ‘36’ and ‘01–30’. At the end of the second triennial rotation, the aboveground biomass production reached 18 Mg ha–1 year–1. For the cell wall composition analysis, the cellulose contents of clones ‘01–243’ and ‘2001’ were relatively high, while the xylose contents of clones ‘01–30’ and ‘65’ were relatively high. Cluster analysis based on height, basal diameter, biomass, heat value, cellulose content, and survival rate revealed five growth potential classes. Accordingly, clones ‘03–332’, ‘36’, and ‘599’ exhibited high biomass and growth and had the greatest potential to serve as excellent biomass producers in Henan, China. In addition, the expression patterns of 20 key regulatory genes were analyzed, and an integrated coexpression network was constructed. This field trial provides a comprehensive quantification and evaluation of the agronomic performance of 27 poplar clones in Henan, China. The results of this study and the analytical strategies provide an efficient mechanism for selecting clones that will perform well agronomically in local environments. The expression of key genes and the integrated coexpression network provide the molecular mechanisms of poplar biomass performance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

ALLOY SELECTION AND C-276 CODE DESIGN VALUE EXTENSION FOR ADVANCED MOLTEN SALT TECHNOLOGY TEST FACILITIES EXPERIMENTATION

Molten halide salts are being considered as working fluids for nuclear and concentrated solar power applications. High temperature molten fluoride and chloride salts are known to preferentially attack and deplete Cr in alloys, which leads to the use of high-Ni lower-Cr alloys in test facilities for advanced Molten Salt Technology. Alloys 600 and C-276 are two commercially available Ni alloys that have moderate Cr contents and are qualified to the maximum temperature of 649°C and 677°C (1,200°F and 1,251°F), respectively, in the Boiler and Pressure Vessel Code. Both alloys have good corrosion resistance to acids, are resistant to stress-corrosion cracking, and have long track records of use in the chemical industry. Comparatively, Alloy C-276 has a similar Cr content but much higher allowable stresses for temperatures greater than 600°C (1,112°F). Therefore, it has been considered as a structural material for test facilities that require operations at 700°C (1,292°F) or greater to develop high-temperature Molten Salt Technology. To meet the requirements, the current code design values were extended based on some experimental data. Analysis showed that above current Codified maximum temperature, strength of the alloy is mainly controlled by creep rupture life under the average stress, although the Sc creep rate criterion is close to the Favg.Savg rupture criterion. This paper presents the intended test facilities and the design requirements, alloy selection considerations, literature review, data analysis, and proposed allowable stress extension based on some creep test data for C-276 at temperatures greater than 677°C (1,251°F). Further research activities are also briefly mentioned.

Ren, Weiju↗
DOE OSTI2020

Electron emission from particles strongly affects the electron energy distribution in dusty plasmas

The electron energy distribution of a low-temperature dusty plasma has been measured via a Langmuir probe. An unexpected broad peak at energy in the 2–4 V range has been observed. This can be theoretically reproduced for a sufficiently large electron emission rate from the nanoparticles dispersed in the plasma. A careful analysis of the nanoparticle energy balance, using measured values of nanoparticle concentration and plasma density, confirms that particles are sufficiently hot under the conditions of this study to rapidly inject electrons into the plasma via field-assisted thermionic emission. This work suggests that the presence of dust affects the plasma ionization balance more deeply than previously thought.

36 MATERIALS SCIENCE↗
DOE OSTI2015

SU-E-T-492: Influence of Clipping PTV in Build-Up Region On IMRT Plan Quality and Deliverability

Purpose: To study the influence of clipping PTV from body contour on plan quality and deliverability in build-up region for superficial target. Methods: Five previously treated patients of post-operative carcinoma of parotid were re-planned for IMRT (6MV X-rays, sliding window technique, five fields and 60Gy/30 fractions) using eclipse treatment planning system (TPS) by keeping dose volume constraints and all other parameters constant, only PTV was clipped from body contour by 0mm, 1mm, 2mm and 3mm respectively. Planned fluence was transferred to previously scanned solid water phantom by placing I’matriXX array at 0.5cm depth (2mm slab+3mm inherent). Fluence was delivered by Varian CL2300C/D linac at 99.5cm source to detector distance. Measured fluence was compared with TPS dose plane using 2D gamma evaluation using 3%/3mm DTA criteria. Total MU (monitor unit) required to deliver a plan was also noted. For plan quality, PTV, maximum-dose, minimum-dose, coverage index (CI=PTV volume covered by prescription dose/PTV) and heterogeneity index HI=D5/D95 were analyzed using dose volume histogram (DVH). Results: The Result of gamma function analysis for I’matriXX and TPS were 97.63±1.79%, 97.48±0.99, 98.08±0.89% and 98.01±0.78% at 0.5cm build-up depth for 0, 1, 2 and 3mm PTV clipping, respectively. I’matriXX measured dose was higher compared to TPS. Total MU required for delivering a plan were 552±61, 503±47, 436±24 and 407±22. Maximum-dose to PTV was 6635.80±62.01cGy, 6635.80±40.60cGy, 6608.43±51.07cGy and 6564.20±28.51cGy. Similarly, minimum-dose to PTV was 3306.23±458.56cGy, 3546.57±721.01cGy, 4591.43±298.81cGy and 4861.90±412.40cGy. CI was 0.9347±0.020, 0.9398±0.021, 0.9448±0.022 and 0.9481±0.021. Similarly, HI was 1.089±0.015, 1.084±0.014, 1.078±0.009 and 1.074±0.008 for 0, 1, 2 and 3mm PTV clipping, respectively. Conclusion: Gamma function analysis resulted in almost similar results. However, I’matriXX was overestimating the dose compared to TPS. MU required to deliver a plan decreases with increase in PTV clipping. CI, PTV minimum-dose and plan homogeneity increases with increase in PTV clipping from skin.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

TH-EF-BRB-10: Dosimetric Validation of a Trajectory Based Cranial SRS Treatment Technique On a Varian TrueBeam Linac

Purpose: This work investigates the dosimetric accuracy of a trajectory based delivery technique in which an optimized radiation beam is delivered along a Couch-Gantry trajectory that is formed by simultaneous rotation of the linac gantry and the treatment couch. Methods: Nine trajectory based cranial SRS treatment plans were created using in-house optimization software. The plans were calculated for delivery on the TrueBeam STx linac with 6MV photon beam. Dose optimization was performed along a user-defined trajectory using MLC modulation, dose rate modulation and jaw tracking. The pre-defined trajectory chosen for this study is formed by a couch rotation through its full range of 180 degrees while the gantry makes four partial arc sweeps which are 170 degrees each. For final dose calculation, the trajectory based plans were exported to the Varian Eclipse Treatment Planning System. The plans were calculated on a homogeneous cube phantom measuring 18.2×18.2×18.2 cm3 with the analytical anisotropic algorithm (AAA) using a 1mm3 calculation voxel. The plans were delivered on the TrueBeam linac via the developer’s mode. Point dose measurements were performed on 9 patients with the IBA CC01 mini-chamber with a sensitive volume of 0.01 cc. Gafchromic film measurements along the sagittal and coronal planes were performed on three of the 9 treatment plans. Point dose values were compared with ion chamber measurements. Gamma analysis comparing film measurement and AAA calculations was performed using FilmQA Pro. Results: The AAA calculations and measurements were in good agreement. The point dose difference between AAA and ion chamber measurements were within 2.2%. Gamma analysis test pass rates (2%, 2mm passing criteria) for the Gafchromic film measurements were >95%. Conclusion: We have successfully tested TrueBeam’s ability to deliver accurate trajectory based treatments involving simultaneous gantry and couch rotation with MLC and dose rate modulation along the trajectory.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

HITMAN

HITMAN (Hermite Interpolation of Trajectories and Measurement Synthesis for Analysis of Navigators) interpolates—or estimates the unknown values between known values—flight trajectories and generates synthetic inertial measurement unit (IMU) data using Hermite splines. This Python library provides modeling and simulation capabilities to synthesize inertial measurements from discrete trajectory points, enabling researchers to create exemplar datasets for evaluating navigation algorithms in various applications, including consumer devices like smartphones and vehicles. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Walker II, Michael [Sandia National Lab. (SNL-CA),↗
DOE OSTI2021

The phylogenetic roots of addiction: compulsive drug seeking, natural and drug-sensitive reward, and the acquisition of learned habits

Our rational faculties permit us humans to maximize the utility of our actions. We perform a fundamental type of cost-benefit analysis in which we frame a problem, assign values to the different paths, and then choose from among a set of available options, the course that promises the most favorable outcome. So why then does addiction appear to be so impervious to the associated costs, so unaffected by undesired consequences, and ultimately so resistant to cognitive oversight? The answer may likely be found in the fact that the drivers for compulsive drug seeking and drug taking are located in affective brain circuits, circuits that are structured and patterned by learning with repeated activation. These deep processes exhibit significant resistance to control by our cognitive faculties. The general consensus is that addiction arises from mechanisms that overvalue the magnitude of reward, discount the associated risks, and thereby bias individuals towards compulsive pursuit of addictive drugs. Behavioral disruption and dependence appear to arise at the intersection of a number of connected but separate phenomena: expectations for the occurrence of specific events, behaviors that seek encounters with them, the ability to notice and learn nonrandom, co-occurring conditions, the prediction and valuation of consequences, the forming of enduring memories, and the drivers of focused behavior through compulsion, habits, and acquired routines. It is important to recognize that each one of these individual faculties are present and well developed across the entire phylogenetic tree of bilateral metazoans. The goal of this special volume is dedicated to exploring the degree to which inherent elements can account for addiction and addiction-associated phenomena. In much of the literature on addiction, the underlying processes are often viewed as distinctly mammalian, arising, in part, from the strong cognitive capacities of this taxon. Some phenomena may even be regarded to exist only in primates, or even solely in humans. This supposition arises from the fact that studies are conducted almost exclusively in mammals and primates, while evolutionary antecedents of the behavior are rarely considered. A more comprehensive perspective that examines drug reward and reinforcement in a wider range of organisms demonstrates that many of the component traits are actually well developed across the greater metazoan lineage, and they may well predate the emergence of a mammalian clade by a wide margin. The collection of papers assembled here supports the notion that the capacity to associate cues and quences has not arisen in mammals de novo. Rather, the neural mechanisms for detecting contingencies and for predicting future outcomes are very deeply rooted across broad phylogenetic divisions. Our understanding of an ability to associate paired events has been enriched by work in invertebrate preparations in both classical and operant conditioning scenarios [Cook and Carew, 1986, 1989a, 1989b]. The ability to learn allows us to connect cues and behavioral actions to their associated consequences. Pavlovian conditioning enriches surrounding cues with predictive value. Outcomes with positive valence generate appetitive responses and approach to the associated cues, while those perceived as aversive bring cue avoidance and withdrawal. Humans are not the only life forms capable of such short- and long-term modulations of behavior

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Asymmetric Response of the Equatorial Pacific SST to Climate Warming and Cooling

The response of the equatorial Pacific Ocean to heat fluxes of equal amplitude but opposite sign is investigated using the Community Earth System Model (CESM). Results show a strong asymmetry in SST changes. In the eastern equatorial Pacific (EEP), the warming responding to the positive forcing exceeds the cooling response to the negative forcing, whereas in the western equatorial Pacific (WEP) it is the other way around and the cooling surpasses the warming. This leads to a zonal dipole asymmetric structure, with positive values in the east and negative values in the west. A surface heat budget analysis suggests that the SST asymmetry mainly results from the oceanic horizontal advection and vertical entrainment, with both of their linear and nonlinear components playing a role. For the linear component, its change appears to be more significant over the EEP (WEP) in the positive (negative) forcing scenario, favoring the seesaw pattern of the SST asymmetry. For the nonlinear component, its change acts to warm (cool) the EEP (WEP) in both scenarios, also favorable for the development of the SST asymmetry. Additional experiments with a slab ocean confirm the dominant role of ocean dynamical processes for this SST asymmetry. The net surface heat flux, in contrast, works to reduce the SST asymmetry through its shortwave radiation and latent heat flux components, with the former being related to the nonlinear relationship between SST and convection, and the latter being attributable to Newtonian damping and air–sea stability effects. FInally, the suppressing effect of shortwave radiation on SST asymmetry is further verified by partially coupled overriding experiments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Prebiotic properties of Bacillus coagulans MA-13: production of galactoside hydrolyzing enzymes and characterization of the transglycosylation properties of a GH42 β-galactosidase

The spore-forming lactic acid bacterium Bacillus coagulans MA-13 has been isolated from canned beans manufacturing and successfully employed for the sustainable production of lactic acid from lignocellulosic biomass. Among lactic acid bacteria, B. coagulans strains are generally recognized as safe (GRAS) for human consumption. Low-cost microbial production of industrially valuable products such as lactic acid and various enzymes devoted to the hydrolysis of oligosaccharides and lactose, is of great importance to the food industry. Specifically, α- and β-galactosidases are attractive for their ability to hydrolyze not-digestible galactosides present in the food matrix as well as in the human gastrointestinal tract. In this work we have explored the potential of B. coagulans MA-13 as a source of metabolites and enzymes to improve the digestibility and the nutritional value of food. A combination of mass spectrometry analysis with conventional biochemical approaches has been employed to unveil the intra- and extra- cellular glycosyl hydrolase (GH) repertoire of B. coagulans MA-13 under diverse growth conditions. The highest enzymatic activity was detected on β-1,4 and α-1,6-glycosidic linkages and the enzymes responsible for these activities were unambiguously identified as β-galactosidase (GH42) and α-galactosidase (GH36), respectively. Whilst the former has been found only in the cytosol, the latter is localized also extracellularly. The export of this enzyme may occur through a not yet identified secretion mechanism, since a typical signal peptide is missing in the α-galactosidase sequence. A full biochemical characterization of the recombinant β-galactosidase has been carried out and the ability of this enzyme to perform homo- and hetero-condensation reactions to produce galacto-oligosaccharides, has been demonstrated. Probiotics which are safe for human use and are capable of producing high levels of both α-galactosidase and β-galactosidase are of great importance to the food industry. In this work we have proven the ability of B. coagulans MA-13 to over-produce these two enzymes thus paving the way for its potential use in treatment of gastrointestinal diseases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Soil organic matter, tree communities, and fungal communities across mycorrhizal gradients in the Eastern United States

We collected these data to investigate how mycorrhizal associations are related to soil C and N across four sites in the eastern U.S. broadleaf forest biome, which capture broad variability in climate and tree species. Our sites represented each of the four ecoregions in the eastern United States temperate forest—warm continental (New Hampshire), hot continental (Wisconsin), Prairie (Illinios), and subtropical (Georgia). This breadth naturally provided tree species diversity and allowed us to also investigate how soil C and N are related to canopy tree and EcM fungal community composition. Specifically, we analyzed the effects of mycorrhizal association, canopy tree family, and EcM fungal taxa on the proportion of C and N associated with soil minerals (MAOM) and bulk soil C:N. These are plot level data from forests in New Hampshire, Georgia, Wisconsin, and Illinois. The plots are 10 m in radius and vary across gradients of ectomycorrhizal tree basal area. Within each plot, data include the basal area of all trees >2 cm in diameter identified to species, the abundance of different fungal taxa based on ITS sequences, and the %C, %N, C:N of bulk soil and of soil density fractions (free light, occluded light, and particulate) as well as the proportion of soil C and N within each fraction. The soil data (both organic matter and fungal communities) are from the top 10 cm of the mineral soil. This also includes a meta-analysis of leaf litter k and C:N values for the tree species present in the forests.The "Tree_BA_ALL.csv" files include the basal area of all trees >2 cm in diameter at breast height within our 10 cm radii plots. The "Soil_Data_Final.csv" file contains the soil carbon and nitrogen in bulk and density fractions (concentrations as well as proportion for free light fraction (fLF), occluded light fraction (oLF), and heavy or dense fraction (HF), oxalate extractable iron and aluminum concentrations, as well as the geographic coordinates of each plot's location. The "FungiNonRelative.csv" file contains the abundances of fungal taxa identified via ITS sequencing for each plot (with the exception of 4 plots from GA where there was not enough quality DNA to extract).The "R_ReadyK.csv" and "R_Ready_CN.csv" files contain leaf litter decomposition constant (k) and C:N values from the literature for the tree species found at our sites.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Characterization Results for the 2014 HTF 3H & 2H Evaporator Overhead Samples

This report tabulates the radiochemical analysis of the 3H and 2H evaporator overhead samples for 137 Cs, 90 Sr, and 129 I to meet the requirements in the Effluent Treatment Project (ETP) Waste Acceptance Criteria (WAC) (rev. 6). This report identifies the sample receipt date, preparation method, and analysis performed in the accumulation of the listed values. All data was found to be within the ETP WAC (rev. 6) specification for the Waste Water Collection Tanks (WWCT).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Data Collection Handbook to Support Modeling Impacts of Radioactive Material in Soil and Building Structures

This handbook is an update of the 1993 version of the Data Collection Handbook and the Radionuclide Transfer Factors Report to support modeling the impact of radioactive material in soil. Many new parameters have been added to the RESRAD Family of Codes, and new measurement methodologies are available. A detailed review of available parameter databases was conducted in preparation of this new handbook. This handbook is a companion document to the user manuals when using the RESRAD (onsite) and RESRAD-OFFSITE code. It can also be used for RESRAD-BUILD code because some of the building-related parameters are included in this handbook. The RESRAD (onsite) has been developed for implementing U.S. Department of Energy Residual Radioactive Material Guidelines. Hydrogeological, meteorological, geochemical, geometrical (size, area, depth), crops and livestock, human intake, source characteristic, and building characteristic parameters are used in the RESRAD (onsite) code. The RESRAD-OFFSITE code is an extension of the RESRAD (onsite) code and can also model the transport of radionuclides to locations outside the footprint of the primary contamination. This handbook discusses parameter definitions, typical ranges, variations, and measurement methodologies. It also provides references for sources of additional information. Although this handbook was developed primarily to support the application of RESRAD Family of Codes, the discussions and values are valid for use of other pathway analysis models and codes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

User Guide for GoldSim Model to Calculate PA/CA Doses and Limits

A model to calculate doses for solid waste disposal at the Savannah River Site (SRS) and corresponding disposal limits has been developed using the GoldSim commercial software. The model implements the dose calculations documented in SRNL-STI-2015-00056, Rev. 0 “Dose Calculation Methodology and Data for Solid Waste Performance Assessment (PA) and Composite Analysis (CA) at the Savannah River Site”.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Preliminary Design of Reactor Cavity Cooling System for a Horizontal Compact HTGR

The Horizontal Compact High Temperature Gas Reactor (HC-HTGR) is being designed by a multi-disciplinary team of nuclear, mechanical, and structural engineers under the support of a DOE-NE Advanced Reactor Demonstration Program’s Advanced Reactor Concepts-20 (ARC-20) award. The objective of this ARC-20 project is to deliver a conceptual design for the proposed MIGHTR in 3 years and support its commercialization as a safe and low-cost HTGR. Argonne National Laboratory (Argonne) is responsible for the design and analysis of the reactor cavity cooling system (RCCS) as a safety system for passive decay heat removal of the reactor concept. This report documents the preliminary design study of the RCCS for the HC-HTGR. It includes the establishment of the design requirements, a high-level design study by initial scoping calculations, and preliminary performance calculations of the HC-HTGR RCCS design. Design requirements for the HC-HTGR RCCS have been established to guide preliminary design activities and scoping performance calculations. Initial scoping calculations including estimation of the water inventory, estimation of HVAC thermal capability, and a parametric study on loop dimensions by standalone RCCS analysis. Based on scoping calculation results, a set of baseline dimensions of the HC-HTGR RCCS was derived. A water panel modeling approach was investigated to explore various potential design options for the water panel under consideration for the HC-HTGR RCCS using RELAP5-3D. A test case study was performed to assess the prediction capability of two modeling approaches. The results were compared with CFD simulations conducted in constant RPV temperature and heat flux boundary conditions. It confirms the capability of the RELAP5-3D modeling approach to include all important heat transfer mechanisms expected in the HC-HTGR RCCS operation conditions. Then, a reference RELAP5-3D model for the 1/8 th of a compartment of the preliminary design of the HC-HTGR RCCS was developed. A preliminary performance analysis was conducted to evaluate single-phase natural circulation performance with different top tank temperature values and panel conduction performance in various operation conditions. From single-phase natural circulation performance analysis, the system operation mode was investigated in normal operating and limiting design conditions. It showed operation mode in a subcooled state with a proper top tank water cooling system. Parasitic heat loss by both internal air flow and RCCS was estimated, showing it satisfies maintaining below target maximum heat loss of the HC-HTGR RCCS. From the panel conduction performance analysis, two candidate materials for the riser tube such as carbon steel and stainless steel were compared in the thermal performance of HC-HTGR RCCS. From a single water panel test compared with CFD simulation results, it was confirmed that the current capability of the RELAP5-3D modeling approach for the water panel predicts the thermal conduction of two different materials of the water panel. Then, system-level thermal performance analysis was performed for 1/8 th of the compartment of the preliminary HC-HTGR RCCS design. It was first observed that the current preliminary HC-HTGR RCCS design had minimal impact on the overall thermal performance of the water panel by changing pipe material from carbon steel to stainless steel. From Argonne’s effort on the ongoing water-based NSTF testing program, several considerations other than the thermal performance point of view were addressed to be considered in selecting pipe materials.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

RESIN: Responsible Innovation for Highly Recyclable Plastics - TASK 4: Risk Assessment Framework

This report covers the entirety of Task 4, but its main purpose is to deliver milestones ML4.4 and ML4.5, the last two SOPO milestones under Task 4. ML4.4 reports on the compatibility of polymer properties that affect both environmental performance and functional performance and the tradeoffs involved in turning these properties to the benefit of each. ML4.5 presents a complete set of information on the critical properties of benign target products, where benign products are defined as those with the shortest environmental lifetime which meet performance requirements. To support and provide context to the discussions of ML4.4 and ML4.5 and to provide a complete picture of Task 4, milestones 4.1-4.3 are briefly summarized at the beginning of the report. The discussion of ML4.4 introduces the notion of polymer persistence as a proxy for environmental risk. It then discusses the development and comparison of two machine leaning models explored for estimating polymer degradation rates, a random forest (RF) classifier and an RF regressor. Given the advantage of continuous outputs rather than simple classes, the RF regressor was incorporated in the Excel risk calculator, which to this point could implement the objectives of subtasks 4.1-4.3, estimating polymer release and redistribution. The ML4.4 discussion then addresses the effect of each of the three polymer features used by the RF regressor on polymer functional performance. These features are number molecular weight (Mn), glass transition temperature (T g ) and heat of fusion (H fus ). The discussion of ML4.5 reviews the conceptual framework of the risk model, which served as the foundation for developing the Excel risk calculator and describes the use of, and assumptions within, the calculator. Appendix A is further provided as a user’s guide for the calculator. To demonstrate how the calculator is intended to be used by developers in the design of low-risk polymers, an analysis of 27 hypothetical polymers defined by varying values for the three polymer features used by the RF regressor is presented. The range of parameter values selected produces estimates of polymer degradation rates and lifetimes that may be typical of various consumer products made from polyurethane polymers and shows how changes in polymer features affect lifetimes. The demonstration also predicts the final distribution of released polymer materials in environmental compartments as a function of consumer product mix and assumed leakage rates of end-of-life processes. Lastly, this report summarizes the achievement of Task 4 goals from original conception to final delivery and discusses how and to what degree to which each subtask goal was achieved.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Use of Sobol’ Variance-Based Global Sensitivity Analysis and Multidimensional Legendre Polynomial Fitting for Reduced Order Modeling

Sandia National Laboratories (SNL) has developed a novel reduced order modeling approach. Prioritization of inputs is accomplished using Sobo' indices obtained through a more efficient variance-based global sensitivity analysis. To determine the Sobo' functions, simulated input values are aligned to collocation points to permit the use of Gauss-Lobatto integration, thereby reducing the number of simulation trials needed by more than an order of magnitude compared to standard Monte Carlo approaches. Furthermore, by leveraging the orthogonality of Legendre polynomials in conjunction with those same simulations at the collocation nodes, an efficient fitting method is developed to represent the Sobo' functions from which a reduced order model (ROM) is constructed. The developed method is both more efficient computationally, and the resulting ROM is more accurate. The efficacy of this technique is demonstrated on a nonlinear polynomial test function as well as the nonlinear Ishigami and Sobo' g functions.

97 MATHEMATICS AND COMPUTING↗

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