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Analytical Validation of a Portable Mass Spectrometer Featuring Interchangeable, Ambient Ionization Sources for High Throughput Forensic Evidence Screening

Forensic evidentiary backlogs are indicative of the growing need for cost-effective, high-throughput instrumental methods. One such emerging technology that shows high promise in meeting this demand while also allowing on-site forensic investigation is portable mass spectrometric (MS) instrumentation, particularly that which enables the coupling to ambient ionization techniques. While the benefits of rapid, on-site screening of contraband can be anticipated, the inherent legal implications of field-collected data necessitates that the analytical performance of technology employed be commensurate with accepted techniques. To this end, comprehensive analytical validation studies are required before broad incorporation by forensic practitioners can be considered, and are the focus of this work. Pertinent performance characteristics such as throughput, selectivity, accuracy/precision, method robustness, and ruggedness have been investigated. Reliability in the form of false positive/negative response rates is also assessed, examining the effect of variables such as user training and experience level. To provide flexibility toward broad chemical evidence analysis, a suite of rapidly-interchangeable ion sources has been developed and characterized through the analysis of common illicit chemicals and emerging threats like substituted phenethylamines. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Facility Improvements and Modifications to Extend the Operational Life of the Modular Caustic-Side Solvent Extraction Process - 16082

Savannah River Remediation, LLC (SRR) is working to remove, stabilize, and dispose of approximately 36.7 million gallons (138.9 million liters) of liquid radioactive waste currently stored in 43 underground waste tanks, and ultimately close waste tanks. In 2008, as an interim salt treatment system to remove cesium from high level waste salt solutions prior to the Salt Waste Processing Facility start up, the Modular Caustic-Side Solvent Extraction Unit (MCU) initiated the removal of cesium from liquid radioactive salt waste prior to disposal. The MCU was designed and built for an expected three-year operational life and five-year design life. The first MCU cold runs began in June 2007 and hot startup was completed in April 2008. MCU remains in hot operation to this day, aiding in multiple, high-level tank closures. In an effort to continue liquid waste disposition at the Savannah River Site (SRS), equipment upgrades and operational improvements have been made to extend the life of the MCU beyond the original three years. Several pieces of fixed equipment have been converted into removable equipment which reduces the downtime associated with equipment change-outs and thereby reduces the dose to workers and processing impacts. Multiple pumps and filters have been upgraded to more robust designs. Process monitoring and controls have been upgraded to improve process performance. Redundant centrifugal contactor vibration equipment has been installed on each contactor in order to better assess the reliability, processing performance, and lifetime of the contactors. A new Solvent Hold Tank (SHT) Sampler has been installed to minimize the organic cross-contamination within the sampler, dose to workers, and sample analysis time. To increase processing availability and aid in visually obtained data, camera port has been added to the Salt Solution Feed Tank (SSFT). In order to decrease the overall background dose to the workers, the Process Vessel Ventilation (PVV) duct work now has the capability to be flushed to remove contamination. The caustic wash addition system has been modified to be a once-through system to improve equipment reliability, decrease downtime, and decrease dose to workers. In addition, the solvent that MCU utilizes to extract Cesium out of salt waste has been upgraded to Next Generation Solvent (NGS) which is based on MaxCalix extractant instead of a BobCalix extractant. Further, these upgrades and improvements have allowed MCU to be able to process at higher flow rates (up to 8.5 GPM) and with increased throughput (as high as 1.3 million gallons in FY13 and 5.3 million gallons since hot operations initiated) that have allowed SRR to continue the disposition of nuclear salt waste. The continued operation of MCU ensures more curies are stabilized into a glass matrix at SRS's Defense Waste Processing Facility (DWPF) and less curies are retained within South Carolina at SRS's Saltstone Disposal Facility (SDF). Unique challenges associated with modifying and improving a demonstration plant that is in hot operations and was designed to be temporary with a limited plant footprint have been successfully overcome. Further, creative strategies for removing old equipment have been utilized given the limited decontamination agents available for use that will not interfere with the organic solvent. This paper presents and discusses the deployment of these upgrades and operational improvements to MCU in order to allow continued, increased salt waste processing beyond the initial design life. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

PR100: Puerto Rico Grid Resilience and Transition to 100% Renewable Energy

The Puerto Rico Grid Resilience and Transitions to 100% Renewable Energy Study (PR100) comprehensively analyzes possible pathways for Puerto Rico to achieve its renewable energy goals while incorporating stakeholder perspectives and advancing energy resilience for all Puerto Ricans. PR100 is a wide-ranging and in-depth examination of Puerto Rico's energy system investment options. The findings are the culmination of two years of stakeholder engagement, scenario modeling, and impact analysis. The PR100 report and Implementation Roadmap contain a range of results and actions that reflect Puerto Rico's priorities around energy justice, resilience, and reliability. Led by the U.S. Department of Energy's Grid Deployment Office with funding from the Federal Emergency Management Agency, the PR100 study leveraged and integrated dozens of best-in-class models and in-depth analyses from researchers across six national laboratories: National Renewable Energy Laboratory (which led the study), along with Argonne National Laboratory, Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, Pacific Northwest National Laboratory, and Sandia National Laboratories (which conducted the study). For more information, please see the "PR100 Project Website" resource below.

Array↗

Using Micro-Synchrophasor Data for Advanced Distribution Grid Planning and Operations Analysis

This report reviews the potential for distribution-grid phase-angle data that will be available from new micro-synchrophasors (µPMUs) to be utilized in existing distribution-grid planning and operations analysis. This data could augment the current diagnostic capabilities of grid analysis software, used in both planning and operations for applications such as fault location, and provide data for more accurate modeling of the distribution system. µPMUs are new distribution-grid sensors that will advance measurement and diagnostic capabilities and provide improved visibility of the distribution grid, enabling analysis of the grid’s increasingly complex loads that include features such as large volumes of distributed generation. Large volumes of DG leads to concerns on continued reliable operation of the grid, due to changing power flow characteristics and active generation, with its own protection and control capabilities. Using µPMU data on change in voltage phase angle between two points in conjunction with new and existing distribution-grid planning and operational tools is expected to enable model validation, state estimation, fault location, and renewable resource/load characterization. Our findings include: data measurement is outstripping the processing capabilities of planning and operational tools; not every tool can visualize a voltage phase-angle measurement to the degree of accuracy measured by advanced sensors, and the degree of accuracy in measurement required for the distribution grid is not defined; solving methods cannot handle the high volumes of data generated by modern sensors, so new models and solving methods (such as graph trace analysis) are needed; standardization of sensor-data communications platforms in planning and applications tools would allow integration of different vendors’ sensors and advanced measurement devices. In addition, data from advanced sources such as µPMUs could be used to validate models to improve/ensure accuracy, providing information on normally estimated values such as underground conductor impedance, and characterization of complex loads. Although the input of high-fidelity data to existing tools will be challenging, µPMU data on phase angle (as well as other data from advanced sensors) will be useful for basic operational decisions that are based on a trend of changing data.

25 ENERGY STORAGE↗

Towards Commercialization of Low-Cost, Crack-Tolerant, Screen-Printable Metallization by Full-Size Module Testing and Field Characterization

This project is motivated by the need to develop a materials engineering solution to reduce solar module degradation caused by cell cracks. The cell-crack-induced power loss is a long-term degradation mechanism and one of the main causes of solar panel field failures. Cell cracks can occur during module fabrication, transportation, installation, and long-term operation due to thermomechanical stressors. Our team’s internal estimation – based on the national weather pattern, frequency of severe weather, and 39- GW asset survey by Heliolytics – reveals that the cell-crack-induced module degradation translates to lost revenues >$17B over an average 5-year period for solar farm owners and to reduced reliability (<25 years panel lifetime) for solar energy consumers. In response to this challenge, the prime recipient offers a metal matrix composite (MMC) silver paste that is tailor-engineered for screen-printing gridlines and busbars, which serve as the electrical contacts on solar cells. We formulate our MMC paste by adding low-cost (∼0.02¢/WDC for research grade), surface-engineered carbon nanotubes to commercially available silver paste. The MMC paste offers a drop-in, cost-effective solution to cell cracks for solar cell and module manufacturers. The main goal of this project was to conduct field-relevant, module-level analysis and qualification of MMC metallization.

14 SOLAR ENERGY↗

Insights from Synthetic Star-forming Regions. II. Verifying Dust Surface Density, Dust Temperature, and Gas Mass Measurements With Modified Blackbody Fitting

We use a large data set of realistic synthetic observations (produced in Paper I of this series) to assess how observational techniques affect the measurement physical properties of star-forming regions. In this part of the series (Paper II), we explore the reliability of the measured total gas mass, dust surface density and dust temperature maps derived from modified blackbody fitting of synthetic Herschel observations. We find from our pixel-by-pixel analysis of the measured dust surface density and dust temperature a worrisome error spread especially close to star formation sites and low-density regions, where for those “contaminated” pixels the surface densities can be under/overestimated by up to three orders of magnitude. In light of this, we recommend to treat the pixel-based results from this technique with caution in regions with active star formation. In regions of high background typical in the inner Galactic plane, we are not able to recover reliable surface density maps of individual synthetic regions, since low-mass regions are lost in the far-infrared background. When measuring the total gas mass of regions in moderate background, we find that modified blackbody fitting works well (absolute error: + 9%; −13%) up to 10 kpc distance (errors increase with distance). Commonly, the initial images are convolved to the largest common beam-size, which smears contaminated pixels over large areas. The resulting information loss makes this commonly used technique less verifiable as now χ {sup 2} values cannot be used as a quality indicator of a fitted pixel. Our control measurements of the total gas mass (without the step of convolution to the largest common beam size) produce similar results (absolute error: +20%; −7%) while having much lower median errors especially for the high-mass stellar feedback phase. In upcoming papers (Paper III; Paper IV) of this series we test the reliability of measured star formation rate with direct and indirect techniques.

79 ASTRONOMY AND ASTROPHYSICS↗

Stability analysis of a one-dimensional multiphysics model of a molten salt fast reactor

Reactor designs with a fast neutron spectrum have recently moved into the research focus for possible Generation IV reactor concepts - a representative of which is the molten salt fast reactor (MSFR). In order to assess the safety and reliability of this reactor concept, it is necessary to obtain knowledge of the system behaviour. An important part of this research concerns the dynamical stability of the MSFR. Research regarding the MSFR stability so far has either been using linearized models for stability criteria or only been examining certain transients at fixed parameter values. This work delivers a comprehensive stability analysis for a non-linearized MSFR model, and a wide range of values for all relevant parameters. For this purpose, a one-dimensional MSFR model was set up, taking neutron kinetics and thermal hydraulics in the form of a system of differential equations into account. The stability of this model was investigated by means of the numerical tool MATCONT, which was used to monitor the evolution of a so-called fixed-point solution, here referring to the steady state at operating conditions of the system, while system parameters got varied. The MATCONT analyses showed no loss of stability for any of the considered parameter variations and no solutions that might co-exist in parallel with the steady-state fixed-point solution. Therefore these results indicate a stable fixed point to which all solution transients converge, making the considered MSFR model insusceptible to deviations from the equilibrium. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

INTEGRATED RISK ASSESSMENT OF DIGITAL I&C SAFETY SYSTEMS FOR NUCLEAR POWER PLANTS

Upgrading the existing analog instrumentation and control (I&C) systems to state-of-the-art digital I&C (DI&C) systems provides the foremost means to improve performance and reduce costs for existing light-water reactors (LWRs). However, qualification of digital technologies remains a challenge?especially the issue of software common cause failure (CCF), which has been difficult to address. Existing analyses of CCFs in I&C systems mainly focus on hardware failures. With the application and upgrading of new DI&C systems, software CCFs due to design flaws might become a potential threat to plant safety, considering that most redundancy designs use similar digital platforms or software in their operating and application systems. With complex multi-layer redundancy designs to meet the single failure criterion, these I&C safety systems are of particular concern in U.S. Nuclear Regulatory Commission (NRC) licensing procedures. In 2019, the Risk-Informed Systems Analysis (RISA) Pathway of the U.S. Department of Energy?s (DOE?s) Light Water Reactor Sustainability (LWRS) Program initiated a project to develop a risk assessment strategy for delivering a strong technical basis to support effective, licensable, secure DI&C technologies for digital upgrades/designs. An integrated risk assessment for the DI&C (RADIC) process was proposed for this strategy to identify potential key digital-induced failures, implement reliability analyses of related digital safety I&C systems, and evaluate the unanalyzed sequences introduced by these failures (particularly software CCFs) at the plant level. This paper summarizes these RISA efforts in the risk analysis of safety-related DI& systems at Idaho National Laboratory.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Power Electronics Materials and Bonded Interfaces - Reliability and Lifetime

High temperature operation of wide bandgap devices continue to be a challenge for the power electronics packages. Thermal performance and reliability are important factors that determine the viability of a bonded interface for operation at high temperatures. In this presentation, we present the technical approach and key results from the research on sintered silver, transient liquid phase alloy, and polymeric materials. A lifetime prediction model that incorporates the thermomechanical behavior of sintered silver at 200C was developed. The copper-aluminum transient alloy completed 350 thermal cycles from -40C to 200C and little increase in the defect level was observed. In addition to material research, we initiated a time-series analysis on the scanning acoustic microscope images of eutectic solder to explore statistical forecasting methods and machine learning techniques. Initial results that report the accuracy of a few different statistical models are presented.

ADVANCED PROPULSION SYSTEMS↗

Influence of Cracks in Cementitious Engineered Barriers in a Near-Surface Disposal System: Assessment Analysis of the Belgian Case

In large cement-based structures such as a near surface disposal facility for radioactive waste voids and cracks are inevitable. However, the pattern and nature of cracks are very difficult to predict reliably. Cracks facilitate preferential water flow through the facility because their saturated hydraulic conductivity is generally higher than the conductivity of the cementitious matrix. Moreover, sorption within the crack is expected to be lower than in the matrix and hence cracks in engineered barriers can act as a bypass for radionuclides. Consequently, understanding the effects of crack characteristics on contaminant fluxes from the facility is of utmost importance in a safety assessment. In this paper we numerically studied radionuclide leaching from a crack-containing cementitious containment system. First, the effect of cracks on radionuclide fluxes is assessed for a single repository component which contains a radionuclide source (i.e. conditioned radwaste). These analyses reveal the influence of cracks on radionuclide release from the source. The second set of calculations deals with the safety assessment results for the planned near-surface disposal facility for low-level radioactive waste in Dessel (Belgium); our focus is on the analysis of total system behaviour in regards to release of radionuclide fluxes from the facility. Simulation results are interpreted through a complementary safety indicator (radiotoxicity flux). We discuss the possible consequences from different scenarios of cracks and voids. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Verification Data Pattern Recognition and Change Detection at the Neutron Instrument Level

As the pressure on International Atomic Energy Agency (IAEA) safeguards resources increases, there is a drive to essentially “do more with less.” New ways of using current verification instrumentation and visualizing the collected data are needed, coupled with maintaining and sustaining the current safeguards instrumentation fleet. This paper explores how to innovate with current safeguards neutron instrumentation using data-driven algorithms at the instrument level. A concept is described for upgrading current neutron counting systems with modern electronics by leveraging electronics developments in other fields (e.g., high-energy physics) to facilitate full list mode data acquisition and, therefore, expand existing analyses to pattern recognition and change detection at the instrument level. The aim is to advance correlated neutron counting by improving the reliability of detecting nuclear material diversion and, at the same time, to improve the sustainability of those systems. It is likely that upgrading existing systems with new hardware and software is more cost-effective than replacing systems with other novel systems that might meet this need. A specific project example is highlighted in which a system was upgraded by retrofitting the standard uranium neutron collar detector with new electronics; as a result, verification data can be analyzed in new ways. A new neutron analysis method, the “List Mode Response Matrix,” has been developed to analyze every pulse train from the detector array and thus enable the verification of spatial information about the assay item for safeguards inspections. This project has improved the reliability of resolving individual fuel pin locations within a given fresh fuel assembly and the percentage of partial defects detected. Herein, the overall concept of upgrading current neutron counting systems is discussed with respect to the potential increase in analysis capabilities. In addition, the details and results of the list mode collar project are discussed.

Worrall, Louise G.↗

CODE-TO-CODE BENCHMARK STUDY FOR THERMAL STRESS MODELING AND PRELIMINARY ANALYSIS OF THE HIGH-TEMPERATURE SINGLE HEAT PIPE EXPERIMENT

Microreactors are very small nuclear reactors with typical thermal-energy output of up to 20 MWth. The microreactor concept is gaining more and more attention for safe, robust, and reliable supply of electricity for remote locations and to meet industrial process heat needs. Heat-pipe-cooled microreactor is one of the microreactors being investigated at Idaho National Laboratory. In the heat-pipe-cooled microreactor, heat pipes remove heat from the reactor core as a passive heat-transfer device, so the fluid circulation is not required for cooling, which can substantially simplify the overall reactor design. However, given the extremely high temperatures in the core region and potentially large temperature gradients across the structure materials, thermal stresses need to be well-analyzed to ensure structural integrity during normal operations and accident scenarios for the heat-pipe-cooled microreactor designs. This paper discusses finite element method-based thermal-stress analysis for the high-temperature single heat-pipe test article in the Single Primary Heat Extraction and Removal Emulator (SPHERE) facility at Idaho National Laboratory, using two commercial software packages, Abaqus and STAR-CCM+. A code-to-code benchmark study was performed to crosscheck the model setup and capability of each code and to gain insights into the potential thermal stress concerns from the current experimental setup. It is observed the significant thermal stresses happen at the locations where the largest temperature gradients appeared between heat pipe and electric heater. The temperature fields have good agreements between Abaqus and STAR-CCM+, while the induced thermal stresses show modest deviations probably due to differences of meshing engines used in these two codes.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Predicting Catalytic Pyrolysis Aromatic Selectivity from Pyrolysis Vapor Composition Using Mass Spectra Coupled with Statistical Analysis

The behavior of fast pyrolysis (FP) and catalytic FP (CFP) of 20 renewable feedstocks was studied in a microscale reactor with molecular beam mass spectral analysis of products generated. A partial least-squares (PLS) model was constructed based on the FP vapor spectra that predicts the aromatic selectivity when upgrading over a ZSM-5 catalyst. Additionally, principal component analysis of both FP and CFP spectra was performed for comprehensive spectral analysis. This work highlighted the value of vapor-phase mass spectral screening to predict the subsequent feedstock performance and demonstrated that the quantity of coke deposited on the catalyst is not a reliable measure of catalyst deactivation when the feedstock type is varied.

09 BIOMASS FUELS↗

Discretising the velocity distribution for directional dark matter experiments

Dark matter (DM) direct detection experiments which are directionally-sensitive may be the only method of probing the full velocity distribution function (VDF) of the Galactic DM halo. We present an angular basis for the DM VDF which can be used to parametrise the distribution in order to mitigate astrophysical uncertainties in future directional experiments and extract information about the DM halo. This basis consists of discretising the VDF in a series of angular bins, with the VDF being only a function of the DM speed v within each bin. In contrast to other methods, such as spherical harmonic expansions, the use of this basis allows us to guarantee that the resulting VDF is everywhere positive and therefore physical. We present a recipe for calculating the event rates corresponding to the discrete VDF for an arbitrary number of angular bins N and investigate the discretisation error which is introduced in this way. For smooth, Standard Halo Model-like distribution functions, only N=3 angular bins are required to achieve an accuracy of around 10–30% in the number of events in each bin. Shortly after confirmation of the DM origin of the signal with around 50 events, this accuracy should be sufficient to allow the discretised velocity distribution to be employed reliably. For more extreme VDFs (such as streams), the discretisation error is typically much larger, but can be improved with increasing N. This method paves the way towards an astrophysics-independent analysis framework for the directional detection of dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Inferring precocial Chinook Salmon production through single‐parentage assignments

Abstract Objective Parentage analysis is a routine methodology in fisheries research, but study systems exist where it is impractical to sample both parents. The ability to reliably assign offspring to a single parent is beneficial in these situations. We applied single‐parentage assignments to a naturally spawning population of Chinook Salmon Oncorhynchus tshawytscha to quantify production of anadromous returns by unsampled precocial males. Methods We used an approach that focused on two important aspects of parentage analyses: (1) addressing the presence of family structure within the set of sampled parents and (2) controlling for false‐positive and false‐negative assignments. Result Results indicated that 30% of reproductively successful males were precocial males, which produced 20% of the returning anadromous offspring. Conclusion This study provides a framework for applying single‐parent assignments in a salmonid study system while explicitly addressing sources of assignment errors.

Steele, Craig A.↗

Toward real-time optimization through model reduction and model discrepancy sensitivities

Optimization problems arise in a range of scenarios, from optimal control to model parameter estimation. In many applications, such as the development of digital twins, it is essential to solve these optimization problems within wall-clock-time limitations. However, this is often unattainable for complex systems, such as those modeled by nonlinear partial differential equations. One strategy for mitigating this issue is to construct a reduced-order model (ROM) that enables more rapid optimization. In particular, the use of nonintrusive ROMs—those that do not require access to the full-order model at evaluation time—is popular because they facilitate the computation of optimization solutions within the wall-clock time requirements. However, the optimization solution will be unreliable if the iterates move outside the ROM training data. This article proposes the use of hyper-differential sensitivity analysis with respect to model discrepancy (HDSA-MD) as a computationally efficient tool to augment ROM-constrained optimization and improve its reliability. The proposed approach consists of two phases: (i) an offline phase where several full-order model evaluations are computed to train the ROM, and (ii) an online phase where a ROM-constrained optimization problem is solved, a limited number of full-order model evaluations are computed, and HDSA-MD is used to enhance the optimization solution. Numerical results are demonstrated for two examples, atmospheric contaminant control and wildfire ignition location estimation, in which a ROM is trained offline using inaccurate atmospheric data. In conclusion, the HDSA-MD update yields a significant improvement in the ROM-constrained optimization solution using only one full-order model evaluation online with corrected atmospheric data.

PDE-constrained optimization↗

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