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At least 1,063 records · Page 59

Monte Carlo estimates of sensitivities to geometric perturbations for shielding problems using kernel density estimators - 25605

A Monte Carlo method to estimate the sensitivity of reaction rates like dose and flux spectra to geometric perturbations using kernel density estimators is demonstrated for shielding problems. The method is used to estimate the sensitivity of the spectrum emitted from a Cf-252 source at the center of an iron sphere as well as the sensitivity of the dose due to Cf-252 neutrons shielded using various materials. Results are compared against reference solutions obtained using Monte Carlo direct perturbations with central differences, with agreement within 5% and 3σ for the majority of results. The results indicate that a bandwidth that is 10-20% of the shielding thickness produces accurate results with statistically insignificant bias for the chosen test problems. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Extensive sensitivity study of PWR fuel assay data - 14301

Accurate calculations of the isotopic composition of spent nuclear fuel play a fundamental role in several parts of nuclear energy. An important example is the use of burnup credit in criticality safety analysis, where the results gained from depletion calculations are used to determine the fuel composition in subsequent criticality calculations. The work presented here is a sensitivity study for depletion calculations of high-burnup fuel samples from the Vandellos II PWR that entails an unusually detailed evaluation of assay data. In addition to investigating the impacts of experimental uncertainties on the calculated isotopic composition, the consequences of various modelling approaches are studied to give quantitative estimations of the impact on accuracy. Furthermore, the reactivity of the calculated fuel composition is tracked, because this is the integral characteristic of the irradiated fuel that one is actually interested in for burnup credit applications. While the sensitivity study is performed only for one of the nine experimental samples of the Vandellos II assay data, the lessons learned lead to evaluation models with different levels of model detail for all fuel samples. The results show that the discrepancies between the measured and calculated isotopic compositions are considerably larger than the uncertainties inherent in the measurement and the calculation method would indicate. This is not unexpected, since large discrepancies are a common result of assay data recalculations. However, the unusually extensive sensitivity study performed here allows to exclude some possible sources of error: since the influence of experimental uncertainties like fuel assembly geometry and reactor parameters on the isotopic composition is shown to be small, one valuable conclusion of this study is to focus more on the measurement uncertainties of the chemical assay itself, and the nuclear data that the calculation is based upon. The study also demonstrates that using the reactivity of the depleted fuel as an additional comparison point between measurement and calculation can provide some orientation regarding the importance of the manifold influences on calculation results. Tracking this integral characteristic of the depleted fuel is very helpful in focusing on the actual impact of the depletion calculation uncertainties on criticality safety. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Implementation and testing of the GPT sensitivities in TRIPOLI-4

Computing the sensitivity of given reactor parameters with respect to nuclear data is mandatory in key applications such as the assessment of reactor safety or core design. In recent years, the development of Monte Carlo methods capable of estimating sensitivity coefficients based on the Standard or Generalized Perturbation Theory (SPT and GPT, respectively) has attracted intensive research efforts, especially in view of having reference golden standard simulations to be compared to faster but approximate deterministic calculations. Following our previous implementation and validation of the SPT functionalities in the Monte Carlo TRIPOLI-4, devoted to the sensitivity of the k eigenvalue, in this work we detail the development of GPT methods for ratios of reaction rates, and validate them against a few relevant benchmark results. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Sensitivity and Importance Measure Analyses for Various Design Architectures for High Safety-Significant Safety-Related Digital Instrumentation and Control Systems of Nuclear Power Plants

A transition from analog instrumentation and control (I&C) technologies to digital I&C technologies is taking place for license renewals of existing nuclear power plants and for operating licenses of new advanced reactors. This transition necessitates research on risk and economic assessments of digital I&C technologies to ensure the long-term safety and reliability of vital systems, reduce uncertainty in licensing costs in addition to timeline, support integration of digital I&C systems in the plant, and find the most efficient technology upgrades. Adding redundancy within systems or components is a common means of improving design safety; however, it can also make designs more prone to common-cause failures (CCFs). Introducing diversity into redundant systems or components is a way to mitigate and possibly eliminate CCFs, but it also increases plant complexity and may be costly. The balance between redundancy and diversity remains a challenge for digital I&C systems. This study performs sensitivity and importance analyses for four design architectures of two digital I&C systems—the reactor-trip system and the engineered safety features actuation system. For each system, two architectures are examined, including a redundant, non-diverse configuration and a redundant, diverse configuration. The sensitivity analysis will provide insights on the impact of introducing diversity to system reliability. The importance results will help identify risk-significant and risk-sensitive components and failure modes, which may be good candidates for future design improvement.

99 GENERAL AND MISCELLANEOUS↗

Surrogate-driven Variance-based Sensitivity Analysis of Thermal Storage Tanks in Integrated Energy Systems

Sensitivity analysis and uncertainty quantification are essential steps for enhancing the accuracy of computational models by identifying and mitigating uncertainties. This study focuses on these steps for the Thermal Energy Delivery System at Idaho National Laboratory, specifically targeting the thermocline tank. Using a Modelica/Dymola simulation model, the study perturbed various design parameters and boundary conditions, including shape factor, porosity, outlet temperature, inlet mass flow rate, and system pressure, to predict and quantify uncertainty in the tank’s ax- ial temperature. A dataset of over 1,000 simulations was generated, and surrogate models were developed using the pyMAISE (Michigan Artificial Intelligence Standard Environment) library, which is an Automatic Machine Learning library for nuclear engineering applications. The optimal model, a feedforward neural network with two hidden layers, achieved an R2 score above 0.99 and a mean absolute error below 1 Kelvin. Sensitivity analyses using Sobol indices and Fourier amplitude sensitivity testing methods on this surrogate model revealed that the inlet mass flow rate at initial timestamps and porosity significantly impacts predicted temperatures across all sensors and time steps.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA's Unsteady Pressure-Sensitive Paint Research and Operational Capability Developments

In the last three years, several advancements have been made to produce a new state-of-the-art capability in the field of Aerosciences. NASA’s Aerosciences Evaluations and Test Capabilities (AETC) Portfolio Office has funded a multi-year project to produce the unsteady Pressure-Sensitive Paint (uPSP) technology as an operational capability in key ground test facilities at NASA. The research and development has primarily been conducted at NASA Ames Research Center’s (ARC) Unitary Plan Wind Tunnel (UPWT) 11-by 11-ft Transonic Wind Tunnel (TWT). The NASA ARC UPWT is one of the ground test facilities under NASA AETC’s Portfolio Office. AETC’s goals are to provide the tools to deliver the technology innovations and breakthroughs necessary to address increasingly complex research and development challenges. AETC’s integrated approach will consider the complimentary high-end compute capabilities necessary to advance analysis in conjunction with ground experimental capabilities. The uPSP Capability Challenge Project is a demonstration of several different technologies: 1) the unsteady Pressure-Sensitive Paint (uPSP) technology, and 2) Project: Red Rover, establishing a secure, reliable, fast connection between experimental and computation facilities, leveraging NASA’s computational resources within the High-End Compute Capability (HECC) Project for processing, storing, and sharing data efficiently. This project demonstrates the technical diversity and technical inclusion need to advance the field of Aerosciences. The approach to combine subject matter experts in experimental methods, optical methods, production wind tunnel testing, network engineering, high-end computing, signal processing, grid generation, and visualization while establishing the required infrastructure for subject matter experts to have access to the data while the wind tunnel test is being conducted. The most recent advancements for the uPSP technology have focused on three key areas: development of data products, robust processing pipeline, operational efficiencies and uncertainty quantification.

buffet↗

A sensitivity analysis of cloud properties to CLUBB parameters in the single-column Community Atmosphere Model (SCAM5)

In this study, we investigate the sensitivity of simulated shallow cumulus and stratocumulus clouds to selected tunable parameters of Cloud Layers Unified by Binormals (CLUBB) in the single column version of Community Atmosphere Model version 5 (SCAM5). A quasi-Monte Carlo (QMC) sampling approach is adopted to effectively explore the high-dimensional parameter space and a generalized linear model is adopted to study the responses of simulated cloud fields to tunable parameters. One stratocumulus and two shallow convection cases are configured at both coarse and fine vertical resolutions in this study.. Our results show that most of the variance in simulated cloud fields can be explained by a small number of tunable parameters. The parameters related to Newtonian and buoyancy-damping terms of total water flux are found to be the most influential parameters for stratocumulus. For shallow cumulus, the most influential parameters are those related to skewness of vertical velocity, reflecting the strong coupling between cloud properties and dynamics in this regime. The influential parameters in the stratocumulus case are sensitive to the choice of the vertical resolution while little sensitivity is found for the shallow convection cases, as eddy mixing length (or dissipation time scale) plays a more important role and depends more strongly on the vertical resolution in stratocumulus than in shallow convections. The influential parameters remain almost unchanged when the number of tunable parameters increases from 16 to 35. This study improves understanding of the CLUBB behavior associated with parameter uncertainties.

58 GEOSCIENCES↗

Variability in the sensitivity among model simulations of permafrost and carbon dynamics in the permafrost region between 1960 and 2009

A significant portion of the large amount of carbon (C) currently stored in soils of the permafrost region in the Northern Hemisphere has the potential to be emitted as the greenhouse gases CO 2 and CH 4 under a warmer climate. In this study we evaluated the variability in the sensitivity of permafrost and C in recent decades among land surface model simulations over the permafrost region between 1960 and 2009. The 15 model simulations all predict a loss of near-surface permafrost (within 3 m) area over the region, but there are large differences in the magnitude of the simulated rates of loss among the models (0.2 to 58.8 × 10 3 km 2 yr –1 ). Sensitivity simulations indicated that changes in air temperature largely explained changes in permafrost area, although interactions among changes in other environmental variables also played a role. All of the models indicate that both vegetation and soil C storage together have increased by 156 to 954 Tg C yr –1 between 1960 and 2009 over the permafrost region even though model analyses indicate that warming alone would decrease soil C storage. Increases in gross primary production (GPP) largely explain the simulated increases in vegetation and soil C. The sensitivity of GPP to increases in atmospheric CO 2 was the dominant cause of increases in GPP across the models, but comparison of simulated GPP trends across the 1982–2009 period with that of a global GPP data set indicates that all of the models overestimate the trend in GPP. Disturbance also appears to be an important factor affecting C storage, as models that consider disturbance had lower increases in C storage than models that did not consider disturbance. Furthermore, to improve the modeling of C in the permafrost region, there is the need for the modeling community to standardize structural representation of permafrost and carbon dynamics among models that are used to evaluate the permafrost C feedback and for the modeling and observational communities to jointly develop data sets and methodologies to more effectively benchmark models.

58 GEOSCIENCES↗

Sensitivity of the summertime tropical Atlantic precipitation distribution to convective parameterization and model resolution in ECHAM6

A realistic simulation of the tropical Atlantic precipitation distribution remains a challenge for atmospheric general circulation models, owing to their too coarse resolution that makes it necessary to parameterize convection. During boreal summer, models tend to underestimate the northward shift of the tropical Atlantic rain belt, leading to deficient precipitation over land and an anomalous precipitation maximum over the west Atlantic ocean. In this study, the model ECHAM6 is used to test the sensitivity of the precipitation biases to convective parameterization and horizontal resolution. Two sets of sensitivity experiments are performed. In the first set of experiments, modifications are applied to the convection scheme in order to investigate the relative roles of the trigger, entrainment, and closure formulations. In the second set, the model is run at high resolution with low-resolution boundary conditions in order to identify the relative contributions of a high-resolution atmosphere, orography, and surface. Results show that the dry bias over land in the model can be reduced by weakening the entrainment rate over land. Over ocean, it is found that the anomalous precipitation maximum occurs because of model choices that decrease the sensitivity of convection to the monsoon circulation in the east Atlantic. A reduction of the west Atlantic precipitation bias can be achieved by (i) using a moisture convergence closure, (ii) increasing the resolution of orography, or (iii) enhancing the production of deep convection in the east Atlantic. As a result, the biases over land and over ocean do not impact each other.

54 ENVIRONMENTAL SCIENCES↗

Mass Spectrometry-based Assay for High Throughput and High Sensitivity Biomarker Verification

Searching for disease specific biomarkers has become a major undertaking in the biomedical research field as the effective diagnosis, prognosis and treatment of many complex human diseases are largely determined by the availability and the quality of the biomarkers. A successful biomarker as an indicator to a specific biological or pathological process is usually selected from a large group of candidates by a strict verification and validation process. To be clinically useful, the validated biomarkers must be detectable and quantifiable by the selected testing techniques in their related tissues or body fluids. Due to its easy accessibility, protein biomarkers would ideally be identified in blood plasma or serum. However, most disease related protein biomarkers in blood exist at very low concentrations (<1ng/mL) and are “masked” by many none significant species at orders of magnitude higher concentrations. The extreme requirements of measurement sensitivity, dynamic range and specificity make the method development extremely challenging. The current clinical protein biomarker measurement primarily relies on antibody based immunoassays, such as ELISA. Although the technique is sensitive and highly specific, the development of high quality protein antibody is both expensive and time consuming. The limited capability of assay multiplexing also makes the measurement an extremely low throughput one rendering it impractical when hundreds to thousands potential biomarkers need to be quantitatively measured across multiple samples. Mass spectrometry (MS)-based assays have recently shown to be a viable alternative for high throughput and quantitative candidate protein biomarker verification. Among them, the triple quadrupole MS based assay is the most promising one. When it is coupled with liquid chromatography (LC) separation and electrospray ionization (ESI) source, a triple quadrupole mass spectrometer operating in a special selected reaction monitoring (SRM) mode, also known as multiple reaction monitoring (MRM), is capable of quantitatively measuring hundreds of candidate protein biomarkers from a relevant clinical sample in a single analysis. The specificity, reproducibility and sensitivity could be as good as ELISA. Furthermore, SRM MS can also quantify protein isoforms and post-translational modifications, for which traditional antibody-based immunoassays often don’t exist.

Environmental Molecular Sciences Laboratory↗

Sensitivity and Detection Limit of Spectroscopic-Grade Perovskite CsPbBr 3 Crystal for Hard X-Ray Detection

We report spectroscopic-grade single crystal detectors can register the energies of individual X-ray interactions enabling photon-counting systems with superior resolution over traditional photoconductive X-ray detection systems. Current technical challenges have limited the preparation of perovskite semiconductors for energy-discrimination X-ray photon-counting detection. Here, this work reports the deployment of a spectroscopic-grade CsPbBr 3 Schottky detector under reverse bias for continuum hard X-ray detection in both the photocurrent and spectroscopic schemes. High surface barriers of approximate to ≈ 1 eV are formed by depositing solid bismuth and gold contacts. The spectroscopic response under a hard X-ray source is assessed in resolving the characteristic X-ray peak. The methodology in enhancing X-ray sensitivity by controlling the X-ray energies and flux, and voltage, is described. The X-ray sensitivity varies between a few tens to over 8000 μC Gy air -1 cm -2 . The detectable dose rate of the CsPbBr 3 detectors is as low as 0.02 nGy air s -1 in the energy discrimination configuration. Finally, the unbiased CsPbBr 3 device forms a spontaneous contact potential difference of about 0.7 V enabling high quality of the CsPbBr 3 single crystals to operate in "passive" self-powered X-ray detection mode and the X-ray sensitivity is estimated as 14 μC Gy air -1 cm -2 . The great potential of spectroscopic-grade CsPbBr 3 devices for X-ray photon-counting systems is anticipated in this work.

36 MATERIALS SCIENCE↗

Sensitive Thermochromic Behavior of InSeI, a Highly Anisotropic and Tubular 1D van der Waals Crystal

Thermochromism, the change in color of a material with temperature, is the fundamental basis of optical thermometry. A longstanding challenge in realizing sensitive optical thermometers for widespread use is identifying materials with pronounced thermometric optical performance in the visible range. Herein, it is demonstrated that single crystals of indium selenium iodide (InSeI), a 1D van der Waals (vdW) solid consisting of weakly bound helical chains, exhibit considerable visible range thermochromism. A strong temperature-dependent optical band edge absorption shift ranging from 450 to 530 nm (2.8 to 2.3 eV) over a 380 K temperature range with an experimental (dE g /dT) max value extracted to be 1.26 × 10 −3 eV K −1 is shown. This value lies appreciably above most dense conventional semiconductors in the visible range and is comparable to soft lattice solids. The authors further seek to understand the origin of this unusually sensitive thermochromic behavior and find that it arises from strong electron–phonon interactions and anharmonic phonons that significantly broaden band edges and lower the E g with increasing temperature. The identification of structural signatures resulting in sensitive thermochromism in 1D vdW crystals opens avenues in discovering low-dimensional solids with strong temperature-dependent optical responses across broad spectral windows, dimensionalities, and size regimes.

36 MATERIALS SCIENCE↗

Panchromatic All‐Polymer Photodetector with Tunable Polarization Sensitivity

Abstract In this report, a high‐performance all‐polymer organic photodetector that is sensitive to linearly polarized light throughout the visible spectrum is demonstrated. The active layer is a bulk heterojunction composed of an electron donor polymer PBnDT‐FTAZ and acceptor polymer P(NDI2OD‐T2) that have complementary spectral absorption resulting in efficient detection from 350 to 800 nm. The blend film exhibits good ductility with the ability to accommodate large strains of over 60% without fracture. This allows the film to undergo large uniaxial strain resulting in in‐plane alignment of both polymers making the film optically anisotropic and intrinsically polarization sensitive. The films are characterized by UV–vis spectroscopy and grazing incidence wide‐angle X‐ray scattering showing that both polymers have similar in‐plane backbone alignment and maintain packing order after being strained. The films are integrated into devices and characterized under linear polarized light. The strain‐oriented detectors have maximum photocurrent anisotropies of 1.4 under transverse polarized light while maintaining peak responsivities of 0.21 A W −1 and a 3 dB cutoff frequency of ≈1 kHz. The demonstrated performance is comparable to the current state of the art all‐polymer photodetectors with the added capability of polarization sensitivity enabling new application opportunities.

Sen, Pratik↗

Unveiling Highly Sensitive Active Site in Atomically Dispersed Gold Catalysts for Enhanced Ethanol Dehydrogenation

Developing a desirable ethanol dehydrogenation process necessitates a highly efficient and selective catalyst with low cost. Herein, we show that the “complex active site” consisting of atomically dispersed Au atoms with the neighboring oxygen vacancies (Vo) and undercoordinated cation on oxide supports can be prepared and display unique catalytic properties for ethanol dehydrogenation. The “complex active site” Au–Vo–Zr 3+ on Au 1 /ZrO 2 exhibits the highest H 2 production rate, with above 37,964 mol H 2 per mol Au per hour (385 g H 2 $\text{g}^{-1}_{\text{Au}} \text{h}^{–1}$) at 350 °C, which is 3.32, 2.94 and 15.0 times higher than Au 1 /CeO 2 , Au 1 /TiO 2 , and Au 1 /Al 2 O 3 , respectively. Combining experimental and theoretical studies, we demonstrate the structural sensitivity of these complex sites by assessing their selectivity and activity in ethanol dehydrogenation. Our study sheds new light on the design and development of cost-effective and highly efficient catalysts for ethanol dehydrogenation. Fundamentally, atomic-level catalyst design by colocalizing catalytically active metal atoms forming a structure-sensitive “complex site”, is a crucial way to advance from heterogeneous catalysis to molecular catalysis. Finally, our study advanced the understanding of the structure sensitivity of the active site in atomically dispersed catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Unveiling Highly Sensitive Active Site in Atomically Dispersed Gold Catalysts for Enhanced Ethanol Dehydrogenation

Developing a desirable ethanol dehydrogenation process necessitates a highly efficient and selective catalyst with low cost. Herein, we show that the “complex active site” consisting of atomically dispersed Au atoms with the neighboring oxygen vacancies (Vo) and undercoordinated cation on oxide supports can be prepared and display unique catalytic properties for ethanol dehydrogenation. The “complex active site” Au-Vo-Zr 3+ on Au 1 /ZrO 2 exhibits the highest H 2 production rate, with above 37,964 mol H 2 per mol Au per hour (385 g H 2 $g^{-1}_{Au}$ h -1 ) at 350 °C, which is 3.32, 2.94 and 15.0 times higher than Au 1 /CeO 2 , Au 1 /TiO 2 , and Au 1 /Al 2 O 3 , respectively. Combining experimental and theoretical studies, we demonstrate the structural sensitivity of these complex sites by assessing their selectivity and activity in ethanol dehydrogenation. Our study sheds new light on the design and development of cost-effective and highly efficient catalysts for ethanol dehydrogenation. Fundamentally, atomic-level catalyst design by colocalizing catalytically active metal atoms forming a structure-sensitive “complex site”, is a crucial way to advance from heterogeneous catalysis to molecular catalysis. In conclusion, our study advanced the understanding of the structure sensitivity of the active site in atomically dispersed catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SnO 2 Transparent Printing Pastes from Powders for Photon Conversion in SnO 2 -Based Dye-Sensitized Solar Cells

Tin oxide (SnO 2 ) is the most enticing alternative to titanium oxide (TiO 2 ) with the aim of identifying a more positive conduction band material for dye-sensitized solar cells (DSCs). We put forward a protocol based on grinding, sonication, and centrifuge to generate transparent SnO 2 pastes to minimize light reflectance losses from the metal oxide. Under optimized conditions, a highly transparent film with substantially enhanced light penetration depth through active layer SnO 2 is realized for efficient light harvesting from two different commercially available powders (18 and 35 nm nanoparticle sizes). A ruthenium sensitizer ( B11 ) and two organic sensitizers ( NL3 and MK2 ) are shown to achieve higher or comparable photocurrent densities with SnO 2 relative to standard TiO 2 -based DSCs. SnO 2 -based DSCs show minimum recombination losses, comparable charge collection efficiencies, and minimal photovoltage losses relative to TiO 2 DSCs. Thus, the option of a transparent metal oxide, which can facilitate high photocurrents (>16 mA cm -2 observed) and lower recombination rates than TiO 2 is an attractive material for DSC applications.

14 SOLAR ENERGY↗

Evaluation of preservation protocols for oxygen-sensitive minerals within laminated aquatic sediments

Laminated sediments can record seasonal changes in sedimentation of material from anoxic waters, including minerals of the redox-sensitive elements Fe, Mn, and S that form under varying oxygen levels, mineral saturation conditions, and from microbial metabolism. However, preserving the oxygen-sensitive minerals for identification is challenging when preservation of the spatial arrangement of laminae is also required. In this study, we compare methods for embedding sedimentary materials from anoxic waters and sediments from Brownie Lake, Minnesota, USA for analysis of the speciation for Fe, Mn, and S using synchrotron-based X-ray absorption near edge spectroscopy (XANES). We found that acetone dehydration and resin replacement in a 100% N 2 glovebox successfully preserved the speciation of Fe and Mn minerals within laminated sediments. However, acetone removed some sulfur species from sediments, and epoxies contained sulfur species, which challenged identification of native sulfur species. Results from this study will aid researchers who are interested in spatial analysis of oxygen sensitive sediments, soils, or microbial mats in choosing a preservation method.

58 GEOSCIENCES↗

Laboratory-scale Investigation of the Influence of Ageing on the Performance and Sensitivity of an Explosive Containing ϵ-CL-20

Here, the performance and sensitivity of aged composite explosives based on the epsilon polymorph of hexanitrohexaazaisowurtzitane (ϵ–CL–20) have been evaluated with the laser–induced air shock from energetic materials (LASEM) technique using only milligram quantities of material. The LASEM results demonstrated reduced explosive performance (i.e., lower estimated detonation velocities) and higher sensitivity to ignition with increasing ageing. Chemical analysis of the explosive formulation subjected to ambient and accelerated aging was conducted to help understand the LASEM results. The Fourier Transform Infrared (FTIR) spectra revealed no evidence for conversion to lower–energy polymorphs. Based on the desorption gas chromatography/mass spectrometry (D–GC/MS) results, the observed decrease in performance and increase in sensitivity for the explosive powder aged at 100 °C (relative to ambient and 70 °C aging) have been attributed to changes related to solvent inclusions in the molding powders.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗