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At least 235 records · Page 13

Characterization of fault recovery through fault injection on FTMP

The development of fault-injection procedures and statistical analysis techniques to characterize the fault recovery of fault-tolerant systems is described. Pin-level fault-injection was conducted on a fault-tolerant microprocessor computer in order to generate data to assess the utility of current fault-injection sampling methods. The validity of common reliability-modeling assumptions concerning the statistical distribution of recovery times is investigated. A multiple comparison analysis for detecting behavior variations, and a distribution fitting for determining the best fit for the data were conducted. It is observed that the detection behavior is not homogeneous across all data sets, and that none of the factors under experimental control can account for the observed groupings of behavior. It is determined that no single distribution fits all the data sets, and that stratified random sampling and statistically robust parameter-estimation techniques are required to characterize fault detection time.

Finelli, George B.↗

Multi-fidelity microstructure-induced uncertainty quantification by advanced Monte Carlo methods

Quantifying uncertainty associated with the microstructure variation of a material can be a computationally daunting task, especially when dealing with advanced constitutive models and fine mesh resolutions in the crystal plasticity finite element method (CPFEM). Numerous studies have been conducted regarding the sensitivity of material properties and performance to the mesh resolution and choice of constitutive model. However, a unified approach that accounts for various fidelity parameters, such as mesh resolutions, integration time-steps and constitutive models simultaneously is currently lacking. Further, this paper proposes a novel uncertainty quantification (UQ) approach for computing the properties and performance of homogenized materials using CPFEM, that exploits a hierarchy of approximations with different levels of fidelity. In particular, we illustrate how multi-level sampling methods, such as multi-level Monte Carlo (MLMC) and multi-index Monte Carlo (MIMC), can be applied to assess the impact of variations in the microstructure of polycrystalline materials on the predictions of homogenized materials properties. We show that by adaptively exploiting the fidelity hierarchy, we can significantly reduce the number of microstructures required to reach a certain prescribed accuracy. Finally, we show how our approach can be extended to a multi-fidelity framework, where we allow the underlying constitutive model to be chosen from either a phenomenological plasticity model or a dislocation-density-based model.

36 MATERIALS SCIENCE↗

One Health Approach to Tackle Microbial Contamination on Poultries—A Systematic Review

This study reports the search of available data published regarding microbial occupational exposure assessment in poultries, following the PRISMA methodology. Air collection through filtration was the most frequently used. The most commonly used passive sampling method was material collection such as dust, cages, soils, sediment, and wastewater. Regarding assays applied, the majority of studies comprised culture-based methods, but molecular tools were also frequently used. Screening for antimicrobial susceptibility was performed only for bacteria; cytotoxicity, virological and serological assays were also performed. Most of the selected studies focused on bacteria, although fungi, endotoxins, and β-glucans were also assessed. The only study concerning fungi and mycotoxins reported the carcinogenic mycotoxin AFB1. This study gives a comprehensive overview of microbial contamination in the poultry industry, emphasizing this setting as a potential reservoir of microbial pathogens threatening human, animal, and environmental health. Additionally, this research helps to provide a sampling and analysis protocol proposal to evaluate the microbiological contamination in these facilities. Few articles were found reporting fungal contamination in poultry farms worldwide. In addition, information concerning fungal resistance profile and mycotoxin contamination remain scarce. Overall, a One Health approach should be incorporated in exposure assessments and the knowledge gaps identified in this paper should be addressed in further research.

Gomes, Bianca (ORCID:0000000262646072)↗

Mineralogical Analysis of Calcium-Aluminum-Rich Inclusions Provides Insight Into Post-Formation Processes

Introduction: Calcium-aluminum inclusions (CAIs) are cm- to mm-sized intergrowths of refractory phases found in chondritic meteorites [1]. Their mineral compositions closely match the compositions of the solids thought to condense from an extremely hot (>1500K) gas with a bulk solar composition [2-4], suggesting that CAIs were the earliest solids within the Solar System [2-4]. These inclusions provide invaluable insights into the conditions and dynamics of the early Solar System. CAIs must be transported from their formation region near the protosun to the chondrite parent-body accretion region. The nature of their journey could affect how, when, and where the secondary processes recorded in these CAIs occurred [4]. Did these secondary processes occur in the solar nebula or during accretion with the parent body, or both? How were the CAIs affected by varying thermochemical processes? To better answer these questions, we have undertaken an in-depth, textural study of the secondary alteration of select CAI samples. Methods: We chose three CAIs that experienced a range of post-formation processing to gain better understanding of secondary alteration based on previous preliminary examination [5]. Representative CAIs were chosen from NWA 5508 (CV3), NWA 12772 (CV3), and Coolidge (CL4) carbonaceous chondrites. We used scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD) techniques for detailed chemical, mineralogical, and textural analysis of the CAIs. Backscattered electron (BSE) images and X-ray elemental maps were taken of Coolidge and NWA 5508 using the Lunar and Planetary Institute (LPI) Phenom SEM. The JEOL 7900F SEM at NASA Johnson Space Center (JSC) was used to obtain energy dispersive spectroscopy (EDS) chemical maps of all samples. High resolution EBSD analysis identified the mineral phases and textures, providing key information on their nature. Based on the SEM and EBSD data, minerals of interest were selected for quantitative chemical electron probe micro-analysis (EPMA) using the JEOL JXA-8530F at NASA JSC. Results and Discussion: The EDS maps show that the NWA 5508 and NWA 12772 CAIs designated “Saguaro” and “Hoopoe” respectively [5] are enriched in calcium while the Coolidge CAI designated “Cottonwood” is aluminum and magnesium rich. Saguaro. A ~1.5cm diameter igneous Type B CAI with a rounded shape. The dominant phases are melilite, spinel, and Al-Ti pyroxene with minor anorthite. Spinel is subhedral and occurs in clusters. Some of these clusters have a circular geometry which encloses other minerals, known as a palisade structure [6] (Fig. 1). Some palisades form near perfect circles while others are more irregular in shape. Melilite in Saguaro ranges in size from coarse (>250m) to fine-grained (5-7m) and forms intergrown laths. A third of the melilite grains exhibit simple twinning about their <001> axis. The spinel palisades and twinned melilite in Saguaro suggest an igneous history, and the lack of secondary minerals suggests minimal aqueous alteration. At some point in time after the initial condensation of the minerals and formation of the inclusion, the sample was remelted and quickly solidified. The formation of the palisades is still heavily debated. One hypothesis is that the palisades are the rims of smaller CAIs that accreted early on, essentially acting as xenoliths within the larger CAIs [7]. Another hypothesis suggests an igneous origin for palisade structures [6-8] wherein the melt traps gas bubbles, and the spinel nucleates on the surface of this bubble. Based on the WDS spot analyses of 41 melilite grains using EPMA, the data suggest that the composition inside and outside the palisades is nearly identical. This finding indicates that these palisades are likely not exogenous but rather formed from melt-vapor reactions. Our results are consistent with studies by Simon and Grossman,1997 [6] and Zhang et al. (2019) [8]. Hoopoe. A ~0.5cm compact Type A CAI with an irregular shape. The dominant mineral phases are melilite, spinel, and hibonite with minor amounts of anorthite, augite, and perovskite. The melilite ranges in size from ~500 to 50µm. The larger melilite grains have simple twinning along the <001> axis like melilite in Saguaro. Melilite in Hoopoe exhibits crystal-plastic strain with misorientation dominantly about the <010> and <110> axes. Spinel shows subhedral to euhedral morphology and appears in clusters. Hibonite grains are similar to spinel in habit and size but show more plastic strain. The two minerals are often found together with one appearing to replace the other. Perovskite appears in fine grained recrystallized regions alongside fine augite and spinel. The abundant strain and deformation features in the melilite and hibonite suggest that Hoopoe experienced shock. This shock could have occurred in the nebula [9] or from an impact of another body on the parent body asteroid. The appearance of fine-grained (<10m) areas of augite, perovskite, and spinel in the dominantly coarse-grained inclusion suggest recrystallization, possibly due to the sudden increase in pressure and temperature. Cottonwood. This ~0.5cm CAI exhibits distinct mineralogy and textures suggesting a high degree of alteration. It is irregular in shape. The dominant mineral phases are spinel and anorthite with minor amounts of augite and rutile. The two main texture types can be seen in Fig. 2. The first type consists of coarse euhedral to subhedral spinel and anorthite. The second includes fine grained spinel, anorthite, rutile, and iron sulfides. Within these fine-grained regions, the anorthite grains are clustered into domains exhibiting the same crystallographic orientation. Rutile exclusively occurs with fine anorthite indicating a potential relationship between the two. Cottonwood has a clear and unbroken Wark-Lovering [10] rim (Fig. 2) on one side that consists of a sequence of spinel followed by anorthite and an outer layer of augite. The abundance of the fine-grained regions containing iron oxides and iron sulfides, secondary phases such as rutile, and oriented anorthite grains is evidence for recrystallization associated with a high degree of thermal metamorphism. The EPMA analyses on both coarse- and fine-grained spinel show that the fine spinel grains are more enriched in Cr (1-2 wt. %) than their coarse counterparts (0.1-0.5 wt. %). The data suggest thermal metamorphism drove chemical exchange of the previously refractory inclusion, introducing chromium and iron as well as sulfur, which is moderately volatile. Conclusions: The three CAIs analyzed record distinct secondary nebular and parent body processes. Saguaro melted in the nebula as seen by the twinned melilite and spinel palisades. Hoopoe experienced intense shock which deformed its melilite and recrystallized perovskite, augite, and spinel in fine-grained regions. Cottonwood shows evidence of recrystallization and chemical changes consistent with thermal metamorphism occurring after accretion into the parent-body.

V E Burnette↗

The Profiled Feldman-Cousins Method for Confidence Interval Construction for the Nova 3-Flavor Oscillation Analysis

The small interaction cross-section of neutrinos makes experimental neutrino physics particularly responsive to technological advancements. A significant development leveraged by the NOvA experiment is large-scale parallel processing, enabling novel computational approaches to longstanding experimental challenges. Central to managing the resulting high-throughput data is NOvA’s implementation of the Freight Train model, designed for efficient data production and handling.This dissertation details the methodology and execution of the NOvA 2024 3-Flavor Oscillation Analysis, supported by a comprehensive dataset spanning ten years. It emphasizes frequentist results refined through the Feldman-Cousins (FC) technique, specifically addressing confidence interval corrections in parameter estimation. The computational intensity associated with Feldman-Cousins arises from extensive Monte Carlo simulations, which were substantially mitigated through parallel computing on the Perlmutter supercomputer at the National Energy Research Scientific Computing Center (NERSC), employing the MPI framework.To further enhance computational efficiency, an Importance Sampling method is introduced and evaluated, demonstrating significant potential to reduce complexity, particularly in exploring extreme parameter space regions. This thesis presents both the successful application of advanced computational resources and the development of sophisticated statistical techniques, aiming to enhance the precision and scope of neutrino oscillation analyses.

Dye ajdye11190@gmail.com, Andrew Joseph [Mississip↗

Standoff trace explosives vapor detection at meter distances

Vapor detection is a noncontact sampling method, which is a less invasive means of explosives screening than physical swiping. Explosive vapor detection is a challenge due to the low levels of vapors available for detection. This study demonstrates that the parts-per-quadrillion sensitivity of atmospheric flow tube-mass spectrometry (AFT-MS) combined with a high-volume air sampler enables standoff detection of trace explosives vapor at distances of centimeters to meters. Standoff detection of explosives vapor was possible both upstream and downstream of the vapor source relative to room air currents. RDX vapor from a saturated source was detected at up to 2.5 m. Vapors from RDX residue and nitroglycerin residue were detected at distances up to 0.5 m. The sampling can be optimized by accounting for air movement in the room or environment, which could further extend standoff detection distances. In conclusion, using AFT-MS with a high-volume sampler could also be effective for standoff vapor detection of drugs and additional chemical threats and could be useful for security screening applications such as at mail facilities, border crossings, and security checkpoints.

47 OTHER INSTRUMENTATION↗

First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order–Disorder in the Spinel LiNi 0.5 Mn 1.5 O 4 Cathode

While significant magnetic interactions exist in lithium transition metal oxides, commonly used as Li-ion cathodes, the interplay between magnetic couplings, disorder, and redox processes remains poorly understood. In this work, we focus on the high-voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) cathode as a model system on which to apply a computational framework that uses first principles-based statistical mechanics methods to predict the finite temperature magnetic properties of materials and provide insights into the complex interplay between magnetic and chemical degrees of freedom. Density functional theory calculations on multiple distinct Ni–Mn orderings within the LNMO system, including the ordered ground-state structure (space group P4332), reveal a preference for a ferrimagnetic arrangement of the Ni and Mn sublattices due to strong antiferromagnetic superexchange interactions between neighboring Mn 4+ and Ni 2+ ions and ferromagnetic Mn–Mn and Ni–Ni couplings, as revealed by magnetic cluster expansions. These results are consistent with qualitative predictions using the Goodenough-Kanamori-Anderson rules. Simulations of the finite temperature magnetic properties of LNMO are conducted using Metropolis Monte Carlo. We find that a “semiclassical” Monte Carlo sampling method based on the Heisenberg Hamiltonian accurately predicts experimental magnetic transition temperatures observed in magnetometry measurements. This study highlights the importance of a robust computational toolkit that accurately captures the complex chemomagnetic interactions and predicts finite temperature magnetic behavior to help analyze experimental magnetic and magnetic resonance spectroscopy data acquired ex situ and operando.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Relationship Of Size Distributions To Spectral (300 - 700 Nm) Extinction Parameterization Of Ambient In Situ Aerosols Measured During FIREX-AQ And The Influence Of Aerosol Composition

Hyperspectral (300 - 700 nm, 0.7 nm resolution) aerosol extinction spectra were measured at seven fires in six states in the western United States during the Fire Influence on Regional to Global Environments and Air Quality (FIREX-AQ) field campaign in July and August 2019. Obtained using an in situ aerosol sampling method, these spectra are directly comparable to other in situ aerosol measurements such as size distribution and composition. A previous deployment of the in situ Spectral Aerosol Extinction (SpEx) instrument that measured fine mode aerosols (50% size cut of 1.3 µm particle diameter) around the Korean peninsula showed that over this spectral range 2nd order polynomials provided a better fit to the logarithmically transformed spectra than linear fits (representative of Ångström exponents). The two fit parameters (a1, a2) of the polynomials are related to the classic Ångström exponent but provide additional information via their two-dimensional parameter space. The previous work was limited by the lack of commensurate size distribution information. Here, using the FIREX-AQ spectra set it is possible to expand on the previous analysis in three specific ways: 1) size distribution information is available to further elucidate how size distribution maps into (a1, a2) space, 2) the sampled size distributions include larger particles than the Korean study, and 3) the FIREX-AQ data set exhibits smoke-related spectral features in the UV part of the spectrum that are not present in background air nor were they observed previously in the Korean study. The UV spectral features are particularly intriguing as they likely arise from the absorption component of the extinction measurement and therefore may be related to composition. The relationships between the ambient in situ aerosol size distributions, the extinction spectra, and composition will be presented.

Carolyn Jordan↗

Airborne eddy correlation gas flux measurements - Design criteria for optical techniques

Although several methods exist for the determination of the flux of an atmospheric species, the airborne eddy correlation method has the advantage of providing direct flux measurements that are representative of regional spatial domains. The design criteria pertinent to the construction of chemical instrumentation suitable for use in airborne eddy correlation flux measurements are discussed. A brief overview of the advantages and limitations of the current instrumentation used to obtain flux measurements for CO, CH4, O3, CO2, and water vapor are given. The intended height of the measurement within the convective boundary layer is also shown to be an important design criteria. The sensitivity, or resolution, which is required in the measurement of a scalar species to obtain an adequate species flux measurement is discussed. The relationship between the species flux resolution and the more commonly stated instrumental resolution is developed and it is shown that the standard error of the flux estimate is a complicated function of the atmospheric variability and the averaging time that is used. The use of the recently proposed intermittent sampling method to determine the species flux is examined. The application of this technique may provide an opportunity to expand the suite of trace gases for which direct flux measurements are possible.

Ritter, John A.↗

Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes

Understanding the impact of extractant functionalization on metal-binding energetics in liquid-liquid extraction is essential to guide the development of better separation processes. Traditionally, computational extractant design uses electronic structure calculations on metal-ligand clusters to determine the metal-binding energy of the lowest energy state. Although highly accurate, this approach does not account for all of the relevant physics encountered under experimental conditions. Such methodologies often neglect entropic contributions such as temperature effects and ligand flexibility, in addition to approximating solvent-extractant interactions with implicit solvent models. In this study, we use classical molecular dynamics simulations with an advanced sampling method, metadynamics, to map out extractant molecule conformational free energies in the condensed phase. Here we generate the complete conformational landscape in solution for a family of bidentate malonamide-based extractants with different functionalizations of the headgroup and the side chains. In particular, we show how such alkyl functionalization reshapes the free energy landscape, affecting the free energy penalty of organizing the extractant into the cis-like metal-binding conformation from the trans-like conformation of the free extractant in solution. Specifically, functionalizing alkyl tails to the center of the headgroup has a greater influence on increasing molecular rigidity and disfavoring the binding conformation than functionalizing side chains. These findings are consistent with trends in metal-binding energetics based on experimentally reported distribution ratios. We also consider a different bidentate extractant molecule, carbamoylmethylphosphine oxide, and show how the choice of solvent can further reshape the conformational energetic landscape. This study demonstrates the feasibility of using molecular dynamics simulations with advanced sampling techniques to investigate extractant conformational energetics in solution, which, more broadly, will enable extractant design that accounts for entropic effects and explicit solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The SEDs and Host Galaxies of the Dustiest GRB Afterglows

The afterglows and host galaxies of long gamma-ray bursts (GRBs) offer unique opportunities to study star-forming galaxies in the high-z Universe, Until recently, however. the information inferred from GRB follow-up observations was mostly limited to optically bright afterglows. biasing all demographic studies against sight-lines that contain large amounts of dust. Aims. Here we present afterglow and host observations for a sample of bursts that are exemplary of previously missed ones because of high visual extinction (A(sub v) (Sup GRB) approx > 1 mag) along the sight-line. This facilitates an investigation of the properties, geometry and location of the absorbing dust of these poorly-explored host galaxies. and a comparison to hosts from optically-selected samples. Methods. This work is based on GROND optical/NIR and Swift/XRT X-ray observations of the afterglows, and multi-color imaging for eight GRB hosts. The afterglow and galaxy spectral energy distributions yield detailed insight into physical properties such as the dust and metal content along the GRB sight-line as well as galaxy-integrated characteristics like the host's stellar mass, luminosity. color-excess and star-formation rate. Results. For the eight afterglows considered in this study we report for the first time the redshift of GRBs 081109 (z = 0.97S7 +/- 0.0005). and the visual extinction towards GRBs 0801109 (A(sub v) (Sup GRB) = 3.4(sup +0.4) (sub -0.3) mag) and l00621A (A(sub v) (Sup GRB) = 3.8 +/- 0.2 mag), which are among the largest ever derived for GRB afterglows. Combined with non-extinguished GRBs. there is a strong anti-correlation between the afterglow's metals-to-dust ratio and visual extinction. The hosts of the dustiest afterglows are diverse in their properties, but on average redder(((R - K)(sub AB)) approximates 1.6 mag), more luminous ( approximates 0.9 L (sup *)) and massive ((log M(sup *) [M(solar]) approximates 9.8) than the hosts of optically-bright events. We hence probe a different galaxy population. suggesting that previous host samples miss most of the massive. chemically-evolved and metal-rich members. This also indicates that the dust along the sight-line is often related to host properties, and thus probably located in the diffuse ISM or interstellar clouds and not in the immediate GRB environment. Some of the hosts in our sample. are blue, young or of small stellar mass illustrating that even apparently non-extinguished galaxies possess very dusty sight-lines due to a patchy dust distribution. Conclusions. The afterglows and host galaxies of the dustiest GRBs provide evidence for a complex dust geometry in star-forming galaxies. In addition, they establish a population of luminous. massive and correspondingly chemically-evolved GRB hosts. This suggests that GRBs trace the global star-formation rate better than studies based on optically-selected host samples indicate, and the previously-claimed deficiency of high-mass host galaxies was at least partially a selection effect.

Kruhler, T.↗

Pulse-Echo Ultrasonic Imaging Method for Eliminating Sample Thickness Variation Effects

A pulse-echo, immersion method for ultrasonic evaluation of a material which accounts for and eliminates nonlevelness in the equipment set-up and sample thickness variation effects employs a single transducer and automatic scanning and digital imaging to obtain an image of a property of the material, such as pore fraction. The nonlevelness and thickness variation effects are accounted for by pre-scan adjustments of the time window to insure that the echoes received at each scan point are gated in the center of the window. This information is input into the scan file so that, during the automatic scanning for the material evaluation, each received echo is centered in its time window. A cross-correlation function calculates the velocity at each scan point, which is then proportionalized to a color or grey scale and displayed on a video screen.

Roth, Don J.↗

Pulse-echo ultrasonic imaging method for eliminating sample thickness variation effects

A pulse-echo, immersion method for ultrasonic evaluation of a material is discussed. It accounts for and eliminates nonlevelness in the equipment set-up and sample thickness variation effects employs a single transducer, automatic scanning and digital imaging to obtain an image of a property of the material, such as pore fraction. The nonlevelness and thickness variation effects are accounted for by pre-scan adjusments of the time window to insure that the echoes received at each scan point are gated in the center of the window. This information is input into the scan file so that, during the automatic scanning for the material evaluation, each received echo is centered in its time window. A cross-correlation function calculates the velocity at each scan point, which is then proportionalized to a color or grey scale and displayed on a video screen.

Roth, Don J.↗

Spatiotemporal Changes in Trace Metal Bioavailability in the Sediment Pore water of a Constructed Wetland Using Passive Pore water Samplers

Sediments in aquatic systems often act as a major sink for contaminants. Diffusive gradient in thin films (DGTs) and in situ equilibrium dialysis samplers (peepers) are two major in situ pore water sampling devices that overcome the problems associated with conventional pore water sampling methods. In the present study, DGTs and peepers were used to study the spatial and seasonal effects (cool months, October–February; warm months, May–September) on metal bioavailability in the H‐02 constructed wetland and the sink versus source role of the sediments by calculating the metal resupply capacity. Data showed similar seasonal trends in metal concentrations using passive samplers, peepers, and DGTs. Pooled Cu and Zn concentrations measured using DGTs were lower in warm months (1.67 ± 1.50 and 2.62 ± 0.68 μg L –1 , respectively, p < 0.001) versus in cool months (2.12 ± 0.65 and 5.58 ± 1.33 μg L –1 , respectively, p < 0.001; mean ± 95% confidence interval). Sulfate (SO 4 2− ) concentrations were significantly (p = 0.0139) lower in warm months (averaged at 0.22 ± 0.05 mg L –1 ) compared to in cool months (0.16 ± 0.05 mg L –1 ). The increase in SO 4 2− concentration is an indicator of the lower activity of sulfate‐reducing bacteria, which need SO 4 2− during anaerobic respiration, in which SO 4 2− is reduced to sulfide (S 2– ) that forms insoluble salts with Cu and Zn, which could partially explain the higher bioavailability of these metals in the cool season. Metal resupply capacity of the sediments was mostly <0.2 for Cu and Zn. Taken together, the H0‐2 wetland sediments mostly acted as a sink to both Cu and Zn over the course of the present study. Environ Toxicol Chem 2023;42:2726–2736. © 2023 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

54 ENVIRONMENTAL SCIENCES↗

Integrated laser ablation-dropletProbe-mass spectrometry for absolute drug quantitation, metabolite detection, and distribution in tissue

Rationale: Spatially resolved and accurate quantitation of drug-related compounds in tissue is a much-needed capability in drug discovery research. In this work, application of an integrated laser ablation-dropletProbe-mass spectrometry surface sampling system (LADP-MS) is reported, which achieved absolute quantitation of propranolol measured from <500 × 500 μm thin tissue samples. Methods: Mouse liver and kidney thin tissue sections were coated with parylene C and analyzed for propranolol by a laser ablation/liquid extraction workflow. Non-coated adjacent sections were microdissected for validation and processed using standard bulk tissue extraction protocols. High-performance liquid chromatography with positive ion mode electrospray ionization tandem mass spectrometry was applied to detect the drug and its metabolites. Results: Absolute propranolol concentration in ~500 × 500 μm tissue regions measured by the two methods agreed within ±8% and had a relative standard deviation within ±17%. Quantitation down to ~400 × 400 μm tissue regions was shown, and this resolution was also used for automated mapping of propranolol and phase II hydroxypropranolol glucuronide metabolites in kidney tissue. Conclusions: This study exemplifies the capabilities of integrated laser ablation-dropletProbe-mass spectrometry (LADP-MS) for high resolution absolute drug quantitation analysis of thin tissue sections. This capability will be valuable for applications needing to quantitatively understand the spatial distribution of small molecules in tissue.

47 OTHER INSTRUMENTATION↗

Non-uniform active learning for Gaussian process models with applications to trajectory informed aerodynamic databases

The ability to non-uniformly weight the input space is desirable for many applications, and has been explored for space-filling approaches. Increased interests in linking models, such as in a digital twinning framework, increases the need for sampling emulators where they are most likely to be evaluated. In particular, here we apply non-uniform sampling methods for the construction of aerodynamic databases. This paper combines non-uniform weighting with active learning for Gaussian Processes (GPs) to develop a closed-form solution to a non-uniform active learning criterion. We accomplish this by utilizing a kernel density estimator as the weight function. We demonstrate the need and efficacy of this approach with an atmospheric entry example that accounts for both model uncertainty as well as the practical state space of the vehicle, as determined by forward modeling within the active learning loop.

42 ENGINEERING↗

aphBO-2GP-3B: a budgeted asynchronous parallel multi-acquisition functions for constrained Bayesian optimization on high-performing computing architecture

High-fidelity complex engineering simulations are often predictive, but also computationally expensive and often require substantial computational efforts. The mitigation of computational burden is usually enabled through parallelism in high-performance cluster (HPC) architecture. Optimization problems associated with these applications is a challenging problem due to the high computational cost of the high-fidelity simulations. In this paper, an asynchronous parallel constrained Bayesian optimization method is proposed to efficiently solve the computationally expensive simulation-based optimization problems on the HPC platform, with a budgeted computational resource, where the maximum number of simulations is a constant. The advantage of this method are three-fold. Firstly, the efficiency of the Bayesian optimization is improved, where multiple input locations are evaluated parallel in an asynchronous manner to accelerate the optimization convergence with respect to physical runtime. This efficiency feature is further improved so that when each of the inputs is finished, another input is queried without waiting for the whole batch to complete. Second, the proposed method can handle both known and unknown constraints. Third, the proposed method samples several acquisition functions based on their rewards using a modified GP-Hedge scheme. The proposed framework is termed aphBO-2GP-3B, which means asynchronous parallel hedge Bayesian optimization with two Gaussian processes and three batches. The numerical performance of the proposed framework aphBO-2GP-3B is comprehensively benchmarked using 16 numerical examples, compared against other 6 parallel Bayesian optimization variants and 1 parallel Monte Carlo as a baseline, and demonstrated using two real-world high-fidelity expensive industrial applications. The first engineering application is based on finite element analysis (FEA) and the second one is based on computational fluid dynamics (CFD) simulations.

97 MATHEMATICS AND COMPUTING↗

Tissue Distribution of Mercury in the Bodies of Wild American Alligators ( Alligator mississippiensis ) from a Coastal Marsh in Louisiana (USA)

Total mercury (THg) concentrations were measured in wild alligators inhabiting a coastal marsh in southern Louisiana, to determine the tissue distribution of THg among various body organs and tissue compartments. Concentrations of THg in claws and dermal tail scutes were compared to those in blood, brain, gonad, heart, kidney, liver, and skeletal muscle to determine if the former tissues, commonly available by non-lethal sampling, could be used as measures of body burdens in various internal organs. Mercury was found in all body organs and tissue compartments. However, overall, THg concentrations measured in alligators were below the FDA action level for fish consumption and were comparable to previous data reported from southwestern Louisiana. Here, our results suggest consumption of meat from alligators found in this region may be of little public health concern. However, the extended period of time between sampling (in this study) and the present-day highlight the need for continuous, additional, and more recent sampling to ensure consumer safety. Total mercury concentrations were highest in the kidney (3.18 ± 0.69 mg/kg dw) and liver (3.12 ± 0.76 mg/kg dw). THg levels in non-lethal samples (blood, claws, and dermal tail scutes) were positively correlated with all tissue THg concentrations (blood: R 2 = 0.513 – 0.988; claw: R 2 = 0.347 – 0.637, scutes: R 2 = 0.333 – 0.649). Because THg concentrations from blood, claws, and scutes were correlated with those of the internal organs, non-lethal sampling methods may be a viable method of estimating levels of THg in other body tissues.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗