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Impacts of Dispatch Strategies and Forecast Errors on the Economics of Behind-the-Meter PV-Battery Systems: Preprint

To assess the economic value of batteries in hybrid PV-battery systems, one must create a dispatch profile for the battery. Many analyses of battery value assume perfect forecasts of PV generation and load, determining an upper limit on the value of the battery. Prior work that accounts for forecast uncertainty often does so in the context of a single dispatch algorithm, which does not provide a baseline for comparison. Furthermore, when multiple dispatch algorithms are assessed with uncertainty, the benefits considered are for diesel generation in a microgrid, not retail rate savings. This work addresses the gaps in the literature by comparing the performance of both heuristic and optimal dispatch algorithms for retail rate savings under forecast uncertainty, and provides comparisons of the robustness of these algorithms and their associated estimates of economic value. We find that using a perfect forecast can overestimate the value of hybrid PV-battery systems between 1% and 8% compared to the reality of using a day-ahead forecast, depending on the dispatch algorithm used. Thus, accounting for forecast uncertainty in system design and analysis will significantly improve the accuracy of modeled system values.

batteries↗

Prediction of coefficients of thermal expansion for unidirectional composites

Several analyses for predicting the longitudinal, alpha(1), and transverse, alpha(2), coefficients of thermal expansion of unidirectional composites were compared with each other, and with experimental data on different graphite fiber reinforced resin, metal, and ceramic matrix composites. Analytical and numerical analyses that accurately accounted for Poisson restraining effects in the transverse direction were in consistently better agreement with experimental data for alpha(2), than the less rigorous analyses. All of the analyses predicted similar values of alpha(1), and were in good agreement with the experimental data. A sensitivity analysis was conducted to determine the relative influence of constituent properties on the predicted values of alpha(1), and alpha(2). As would be expected, the prediction of alpha(1) was most sensitive to longitudinal fiber properties and the prediction of alpha(2) was most sensitive to matrix properties.

Bowles, David E.↗

Applications of Automation Methods for Nonlinear Fracture Test Analysis

Using automated and standardized computer tools to calculate the pertinent test result values has several advantages such as: 1. allowing high-fidelity solutions to complex nonlinear phenomena that would be impractical to express in written equation form, 2. eliminating errors associated with the interpretation and programing of analysis procedures from the text of test standards, 3. lessening the need for expertise in the areas of solid mechanics, fracture mechanics, numerical methods, and/or finite element modeling, to achieve sound results, 4. and providing one computer tool and/or one set of solutions for all users for a more "standardized" answer. In summary, this approach allows a non-expert with rudimentary training to get the best practical solution based on the latest understanding with minimum difficulty.Other existing ASTM standards that cover complicated phenomena use standard computer programs: 1. ASTM C1340/C1340M-10- Standard Practice for Estimation of Heat Gain or Loss Through Ceilings Under Attics Containing Radiant Barriers by Use of a Computer Program 2. ASTM F 2815 - Standard Practice for Chemical Permeation through Protective Clothing Materials: Testing Data Analysis by Use of a Computer Program 3. ASTM E2807 - Standard Specification for 3D Imaging Data Exchange, Version 1.0 The verification, validation, and round-robin processes required of a computer tool closely parallel the methods that are used to ensure the solution validity for equations included in test standard. The use of automated analysis tools allows the creation and practical implementation of advanced fracture mechanics test standards that capture the physics of a nonlinear fracture mechanics problem without adding undue burden or expense to the user. The presented approach forms a bridge between the equation-based fracture testing standards of today and the next generation of standards solving complex problems through analysis automation.

Allen, Phillip A.↗

NASA Human Spaceflight Scenarios - Do All Our Models Still Say No?

Historically, NASA human spaceflight planning has included healthy doses of life cycle cost analysis. Planners put projects and their cost estimates in a budget context. Estimated costs became expected budgets. Regardless, real budgets rarely matched expectations. So plans would come and go as NASA canceled projects. New projects would arise and the cycle would begin again. Repeatedly, NASA schedule and performance ambitions come up against costs growing at double-digit rates while budgets barely rise a couple of percent a year. Significant skepticism greets proposed NASA programs at birth, as cost estimates for new projects are traditionally very high, and worse, far off the mark for those carried forward. In this environment the current "capability driven framework" for NASA human spaceflight evolved, where long term life cycle cost analysis are even viewed as possibly counter-productive. Here, a space exploration project, for example the Space Launch System, focuses on immediate goals. A life cycle is that of a project, not a program, and for only that span of time to a near term milestone like a first test launch. Unfortunately, attempting to avoid some pitfalls in long-term life cycle cost analysis breeds others. Government audits have noted that limiting the scope of cost analysis "does not provide the transparency necessary to assess long-term affordability" making it difficult to understand if NASA "is progressing in a cost-effective and affordable manner." Even in this short-term framework, NASA realizes the importance of long-term considerations, that it must "maximize the efficiency and sustainability of the Exploration Systems development programs", that this is "critical to free resources for re-investment...such as other required deep space exploration capabilities." Assuming the value of long-term life cycle cost analysis, where due diligence meets reconnaissance, and accepting past shortcomings, the work here approaches life cycle cost analysis for human spaceflight differently. 1) If costs have traditionally been so high that adding them up is discouraging, are there any new facts on the ground offering paths to significantly lower costs? 2) If NASA's spaceflight budget and process is an over-arching constraint, with its planning limitations favoring short-term outlooks, is there a way to step outside the budget box? 3) If life cycle answers have historically been too uncertain to be useful, is there a process where stakeholders gain valuable insights merely from emphasizing a common understanding around questions? We analyze the potential life cycle cost of assorted NASA human spaceflight architectures - an architecture as a sum of individual systems, working together. With the prior questions of high costs, limited budgets and uncertainties in mind, public private partnerships are central in these architectures. The cost data for current commercial public private partnerships is encouraging, as are cost estimates for future partnership approaches beyond low Earth orbit. Private capital, directly or indirectly, an ingredient of public private partnerships, may be a significant factor in finding a path around the limits of the NASA spaceflight budget. Also, understanding and reviewing the pros, cons and uncertainties of assorted architectures can assist in developing a common understanding around key questions as important if not more so than the numbers and answers. Lastly, a scenario planning technique is briefly explored that can mature a common understanding about the agencies situation at hand and how diverse stakeholders can go forward together. Scenario planning, rather than focusing on answers, places emphasis on stakeholders developing a common understanding about the future. Putting aside costs, this is especially true of questions about sustainability and growth, results, benefits and expectations. While efficiency exercises or analysis look to reduce resources in one place to apply them elsewhere, moving around slices in a pie, scenario planning can get at the heart of the matter, growing the pie, transforming it, and making the pieces relevant. Especially important is the question of sustainability for different scenarios in the broad sense of the word - not just the narrow ability to survive or continue, but also the ability to adapt, prosper and grow.

space systems life cycle costs↗

Sensitivity of the ACCP Value Framework Science Benefit Score

NASA’s priorities for Earth Science are informed by the 2017-2027 Decadal Survey for Earth Science and Applications from Space of the National Academies of Sciences, Engineering and Medicine. In that document, five Designated Observables are identified as priorities for implementation: Aerosols, Cloud-Convection-Precipitation, Surface Biology, Mass Change, and Surface Deformation Change. In 2019, NASA initiated four multi-year studies to formulate, assess, and recommend potential Observing System concepts that are responsive to the recommendations of the Earth Science Decadal Survey. The Aerosols, Clouds, Convection, and Precipitation (ACCP) study investigates opportunities for synergistic science resulting from implementations that combine both Aerosols science objectives and Clouds, Convection, and Precipitation science objectives. For the ACCP study, a Value Framework was designed to introduce structure, transparency, and traceability in the mission down-select decision process. This paper presents a sensitivity analysis that was conducted to characterize the behavior of the science benefit score of the ACCP Value Framework. it includes derivations of the sensitivity analysis equations, numerical analyses of the behavior of the combined benefit score, and the conclusions drawn from the results of the work that was conducted. The results of this analysis were key to ensuring that the aggregated science benefit scores would enable the team to differentiate and contrast across concepts.

John McLaughlan↗

Knowledge-based decision support for Space Station assembly sequence planning

A complete Personal Analysis Assistant (PAA) for Space Station Freedom (SSF) assembly sequence planning consists of three software components: the system infrastructure, intra-flight value added, and inter-flight value added. The system infrastructure is the substrate on which software elements providing inter-flight and intra-flight value-added functionality are built. It provides the capability for building representations of assembly sequence plans and specification of constraints and analysis options. Intra-flight value-added provides functionality that will, given the manifest for each flight, define cargo elements, place them in the National Space Transportation System (NSTS) cargo bay, compute performance measure values, and identify violated constraints. Inter-flight value-added provides functionality that will, given major milestone dates and capability requirements, determine the number and dates of required flights and develop a manifest for each flight. The current project is Phase 1 of a projected two phase program and delivers the system infrastructure. Intra- and inter-flight value-added were to be developed in Phase 2, which has not been funded. Based on experience derived from hundreds of projects conducted over the past seven years, ISX developed an Intelligent Systems Engineering (ISE) methodology that combines the methods of systems engineering and knowledge engineering to meet the special systems development requirements posed by intelligent systems, systems that blend artificial intelligence and other advanced technologies with more conventional computing technologies. The ISE methodology defines a phased program process that begins with an application assessment designed to provide a preliminary determination of the relative technical risks and payoffs associated with a potential application, and then moves through requirements analysis, system design, and development.

Source record↗

BeyondPlanck: XII. Cosmological parameter constraints with end-to-end error propagation

We present cosmological parameter constraints estimated using the Bayesian BEYONDPLANCK analysis framework. This method supports seamless end-to-end error propagation from raw time-ordered data onto final cosmological parameters. As a first demonstration of the method, we analyzed time-ordered Planck LFI observations, combined with selected external data (WMAP 33–61 GHz, Planck HFI DR4 353 and 857 GHz, and Haslam 408 MHz) in the form of pixelized maps that are used to break critical astrophysical degeneracies. Overall, all the results are generally in good agreement with previously reported values from Planck 2018 and WMAP, with the largest relative difference for any parameter amounting about 1σ when considering only temperature multipoles between 30 ≤ ℓ ≤ 600. In cases where there are differences, we note that the BEYONDPLANCK results are generally slightly closer to the high-ℓ HFI-dominated Planck 2018 results than previous analyses, suggesting slightly less tension between low and high multipoles. Using low-ℓ polarization information from LFI and WMAP, we find a best-fit value of τ = 0.066 ± 0.013, which is higher than the low value of τ = 0.052 ± 0.008 derived from Planck 2018 and slightly lower than the value of 0.069 ± 0.011 derived from the joint analysis of official LFI and WMAP products. Most importantly, however, we find that the uncertainty derived in the BEYONDPLANCK processing is about 30 % greater than when analyzing the official products, after taking into account the different sky coverage. We argue that this uncertainty is due to a marginalization over a more complete model of instrumental and astrophysical parameters, which results in more reliable and more rigorously defined uncertainties. We find that about 2000 Monte Carlo samples are required to achieve a robust convergence for a low-resolution cosmic microwave background (CMB) covariance matrix with 225 independent modes, and producing these samples takes about eight weeks on a modest computing cluster with 256 cores.

79 ASTRONOMY AND ASTROPHYSICS↗

Quantifying model-structure- and parameter-driven uncertainties in spring wheat phenology prediction with Bayesian analysis

Recent international efforts have brought renewed emphasis on the comparison of different agricultural systems models. Thus far, analysis of model-ensemble simulated results has not clearly differentiated between ensemble prediction uncertainties due to model structural differences per se and those due to parameter value uncertainties. Additionally, despite increasing use of Bayesian parameter estimation approaches with field-scale crop models, inadequate attention has been given to the full posterior distributions for estimated parameters. The objectives of this study were to quantify the impact of parameter value uncertainty on prediction uncertainty for modeling spring wheat phenology using Bayesian analysis and to assess the relative contributions of model-structure-driven and parameter-value-driven uncertainty to overall prediction uncertainty. This study used a random walk Metropolis algorithm to estimate parameters for 30 spring wheat genotypes using nine phenology models based on multi-location trial data for days to heading and days to maturity. Across all cases, parameter-driven uncertainty accounted for between 19 and 52% of predictive uncertainty, while model-structure-driven uncertainty accounted for between 12 and 64%. Here, this study demonstrated the importance of quantifying both model-structure- and parameter-value-driven uncertainty when assessing overall prediction uncertainty in modeling spring wheat phenology. More generally, Bayesian parameter estimation provided a useful framework for quantifying and analyzing sources of prediction uncertainty.

60 APPLIED LIFE SCIENCES↗

Evaluation of the Risk of Grade 3 Oral and Pharyngeal Dysphagia Using Atlas-Based Method and Multivariate Analyses of Individual Patient Dose Distributions

Purpose: The study aimed to apply the atlas of complication incidence (ACI) method to patients receiving radical treatment for head and neck squamous cell carcinomas (HNSCC), to generate constraints based on dose-volume histograms (DVHs), and to identify clinical and dosimetric parameters that predict the risk of grade 3 oral mucositis (g3OM) and pharyngeal dysphagia (g3PD). Methods and Materials: Oral and pharyngeal mucosal DVHs were generated for 253 patients who received radiation (RT) or chemoradiation (CRT). They were used to produce ACI for g3OM and g3PD. Multivariate analysis (MVA) of the effect of dosimetry, clinical, and patient-related variables was performed using logistic regression and bootstrapping. Receiver operating curve (ROC) analysis was also performed, and the Youden index was used to find volume constraints that discriminated between volumes that predicted for toxicity. Results: We derived statistically significant dose-volume constraints for g3OM over the range v28 to v70. Only 3 statistically significant constraints were derived for g3PD v67, v68, and v69. On MVA, mean dose to the oral mucosa predicted for g3OM and concomitant chemotherapy and mean dose to the inferior constrictor (IC) predicted for g3PD. Conclusions: We have used the ACI method to evaluate incidences of g3OM and g3PD and ROC analysis to generate constraints to predict g3OM and g3PD derived from entire individual patient DVHs. On MVA, the strongest predictors were radiation dose (for g3OM) and concomitant chemotherapy (for g3PD).

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Hot proton anisotropies and cool proton temperatures in the outer magnetosphere

The hot protons of the outer magnetosphere typically exhibit a temperature anistropy such that T(sub perp)/T(sub parallel) greater than 1, where perpendicular and parallel symbols denote directions relative to the background magnetic field. If this anisotrpy is sufficiently large, the electomagneitc proton cyclotron anistropy instability may be excited. This instability is studied using linear Vlasov theory and one-dimensional hybrid simulations for a homogeneous plasma model representative of conditions in the outer magnetosphere with a hot anisotropic proton component (denoted by subscript h) and a cool, initially isotropic proton component (subscript c). Linear theory yields an instability threshold condition on the hot proton temperature anistropy where as the simulations imply an upper bound on T(sub perp h)/T(sub parallel h); both the threshold and the upper bound have similar scaling with the maximum growth rate gamma (sub m), the parallel beta of the hot component, beta(sub parallel h), and the relative density of the hot component n(sub h)/n(sub e). An anlysis of plasma observations from the Los Alamos magnetospheric plasma analyzer (MPA) in geosynchronous orbits finds that the maximum value of the hot proton temperature anisotropy approximately satisfies the predicted scaling with beta(sub parallel h) and nu(sub h)/n(sub e) and yields the proportionality factor that quantifies this upper bound. The simulations are also used to examine the heating of the cool proton cyclotron instability. The simulations yield a scaling for the dimensionless late-time cool proton average temperature T(sub c)/T(sub parallel h) as (n(sub h)/n(sub e))/beta(sub parallel h exp 0.5). Analysis of MPA data shows that the observed values of T(sub c)/T(sub parallel h) have similar scaling and again yield the proportionality factor which quantifies this relationship.

Gary, S. Peter↗

Lidar Ratios for Dust Aerosols Derived From Retrievals of CALIPSO Visible Extinction Profiles Constrained by Optical Depths from MODIS-Aqua and CALIPSO/CloudSat Ocean Surface Reflectance Measurements

CALIPSO's (Cloud Aerosol Lidar Infrared Pathfinder Satellite Observations) analysis algorithms generally require the use of tabulated values of the lidar ratio in order to retrieve aerosol extinction and optical depth from measured profiles of attenuated backscatter. However, for any given time or location, the lidar ratio for a given aerosol type can differ from the tabulated value. To gain some insight as to the extent of the variability, we here calculate the lidar ratio for dust aerosols using aerosol optical depth constraints from two sources. Daytime measurements are constrained using Level 2, Collection 5, 550-nm aerosol optical depth measurements made over the ocean by the MODIS (Moderate Resolution Imaging Spectroradiometer) on board the Aqua satellite, which flies in formation with CALIPSO. We also retrieve lidar ratios from night-time profiles constrained by aerosol column optical depths obtained by analysis of CALIPSO and CloudSat backscatter signals from the ocean surface.

Young, Stuart A.↗

Synthesis, characterization and catalytic activity of indium substituted nanocrystalline Mobil Five (MFI) zeolite

Highlights: • In situ modification of the MFI zeolite by incorporation of indium. • The samples were characterized by XRD, FTIR, TGA, UV–vis (DRS), SAA, EDX and SEM. • The incorporation of indium was confirmed by XRD, FT-IR, UV–vis (DRS), EDX and TGA. • Hydroxylation of phenol reaction was studied on the synthesized catalysts. - Abstract: A series of indium doped Mobil Five (MFI) zeolite were synthesized hydrothermally with silicon to aluminium and indium molar ratio of 100 and with aluminium to indium molar ratios of 1:1, 2:1 and 3:1. The MFI zeolite phase was identified by XRD and FT-IR analysis. In XRD analysis the prominent peaks were observed at 2θ values of around 6.5° and 23° with a few additional shoulder peaks in case of all the indium incorporated samples suggesting formation of pure phase of the MFI zeolite. All the samples under the present investigation were found to exhibit high crystallinity (∼92%). The crystallite sizes of the samples were found to vary from about 49 to 55 nm. IR results confirmed the formation of MFI zeolite in all cases showing distinct absorbance bands near 1080, 790, 540, 450 and 990 cm{sup −1}. TG analysis of In-MFI zeolites showed mass losses in three different steps which are attributed to the loss due to adsorbed water molecules and the two types TPA{sup +} cations. Further, the UV–vis (DRS) studies reflected the position of the indium metal in the zeolite framework. Surface area analysis of the synthesized samples was carried out to characterize the synthesized samples The analysis showed that the specific surface area ranged from ∼357 to ∼361 m{sup 2} g{sup −1} and the pore volume of the synthesized samples ranged from 0.177 to 0.182 cm{sup 3} g{sup −1}. The scanning electron microscopy studies showed the structure of the samples to be rectangular and twinned rectangular shaped. The EDX analysis was carried out for confirmation of Si, Al and In in zeolite frame work. The catalytic activities of the synthesized samples were investigated with respect to hydroxylation of phenol, in which catechol and hydroquinone were found to be the major products. It is observed that under all reaction conditions catechol selectivity was higher than the hydroquinone selectivity. In-MFI zeolites were successfully synthesized and were used as an effective catalyst for the hydroxylation of phenol to synthesize catechol and hydroquinone as the major product.

36 MATERIALS SCIENCE↗

Environmental and cost benefits of multi‐purpose buffers in an agricultural watershed for biomass production

Abstract The cost‐benefit of riparian buffers to landowners has not been fully understood despite its ecosystem benefits. This study investigates the environmental and economic value of multi‐purpose buffers for biomass production under alternative land‐management scenarios at the watershed scale. The work incorporates the Soil and Water Assessment Tool with a field‐scale tool, the Agriculture Conservation Practice Framework, and cost‐benefit analysis. Our work took place in the agriculturally dominant Raccoon River watershed (RRW) in Iowa. The cost analysis includes implementing and harvesting the switchgrass buffers, the value of nitrogen and phosphorus fertilizer, and the forgone income of cropland to determine the net return under 12 alternative feedstock scenarios. We estimated that 14 603 Mg of nitrogen and 2563 Mg of phosphorus runoffs can be intercepted by riparian buffers in the RRW, representing a nutrient loss reduction of 11% of nitrogen and 26% of phosphorus. These nutrients are valued at $1.31 million (M) for phosphorus and $1.24 M for nitrogen as fertilizers. The trapped nutrients account for 12% of the riparian buffers’ total cost. We found that net economic returns increase with biomass market price, increase with maintenance fertilizer application, and decrease with the cropland areas that are converted to buffers. Under current land management, a biomass market price at $60 per dry ton of biomass would be economically viable at the sub‐basin level when maintenance fertilizers are applied. At $80 per dry ton, all 108 sub‐basins in the RRW would be profitable up to $517 a year. The results highlight the trade‐offs between water quality and profitability. Published 2021. This article is a U.S. Government work and is inthe public domain in the USA. Biofuels, Bioproducts and Biorefining published by Society of Industrial Chemistry and John Wiley & Sons Ltd.

09 BIOMASS FUELS↗

Analysis of positron lifetime spectra in polymers

A new procedure for analyzing multicomponent positron lifetime spectra in polymers was developed. It requires initial estimates of the lifetimes and the intensities of various components, which are readily obtainable by a standard spectrum stripping process. These initial estimates, after convolution with the timing system resolution function, are then used as the inputs for a nonlinear least squares analysis to compute the estimates that conform to a global error minimization criterion. The convolution integral uses the full experimental resolution function, in contrast to the previous studies where analytical approximations of it were utilized. These concepts were incorporated into a generalized Computer Program for Analyzing Positron Lifetime Spectra (PAPLS) in polymers. Its validity was tested using several artificially generated data sets. These data sets were also analyzed using the widely used POSITRONFIT program. In almost all cases, the PAPLS program gives closer fit to the input values. The new procedure was applied to the analysis of several lifetime spectra measured in metal ion containing Epon-828 samples. The results are described.

Singh, Jag J.↗

Analysis of Polarized Dust Emission Using Data from the First Flight of SPIDER

Using data from the first flight of Spider and from the Planck High Frequency Instrument, we probe the properties of polarized emission from interstellar dust in the Spider observing region. Component-separation algorithms operating in both the spatial and harmonic domains are applied to probe their consistency and to quantify modeling errors associated with their assumptions. Analyses of diffuse Galactic dust emission spanning the full Spider region demonstrate (i) a spectral energy distribution that is broadly consistent with a modified-blackbody (MBB) model with a spectral index of β d = 1.45 ± 0.05 (1.47 ± 0.06) for E (B)-mode polarization, slightly lower than that reported by Planck for the full sky; (ii) an angular power spectrum broadly consistent with a power law; and (iii) no significant detection of line-of-sight polarization decorrelation. Tests of several modeling uncertainties find only a modest impact (~10% in σ r ) on Spider's sensitivity to the cosmological tensor-to-scalar ratio. The size of the Spider region further allows for a statistically meaningful analysis of the variation in foreground properties within it. Assuming a fixed dust temperature T d = 19.6 K, an analysis of two independent subregions of that field results in inferred values of β d = 1.52 ± 0.06 and β d = 1.09 ± 0.09, which are inconsistent at the 3.9σ level. Furthermore, a joint analysis of Spider and Planck 217 and 353 GHz data within one subregion is inconsistent with a simple MBB at more than 3σ, assuming a common morphology of polarized dust emission over the full range of frequencies. This evidence of variation may inform the component-separation approaches of future cosmic microwave background polarization experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

A Comparison of Several Methods of Measuring Ignition Lag in a Compression-ignition Engine

The ignition lag of a fuel oil in the combustion chamber of a high speed compression-ignition engine was measured by three different methods. The start of injection of the fuel as observed with a Stoborama was taken as the start of the period of ignition lag in all cases. The end of the period of ignition lag was determined by observation of the appearance of incandescence in the combustion chamber, by inspection of a pressure-time card for evidence of pressure rise, and by analysis of the indicator card for evidence of the combustion of a small but definite quantity of fuel. A comparison of the values for ignition lags obtained by these three methods indicates that the appearance of incandescence is later than other evidences of the start of combustion, that visual inspection of a pressure-time diagram gives consistent and usable values with a minimum requirement of time and/or apparatus, and that analysis of the indicator card is not worth while for ignition lag alone.

Spanogle, J A↗

An Extreme-Value Approach to Anomaly Vulnerability Identification

The objective of this paper is to present a method for importance analysis in parametric probabilistic modeling where the result of interest is the identification of potential engineering vulnerabilities associated with postulated anomalies in system behavior. In the context of Accident Precursor Analysis (APA), under which this method has been developed, these vulnerabilities, designated as anomaly vulnerabilities, are conditions that produce high risk in the presence of anomalous system behavior. The method defines a parameter-specific Parameter Vulnerability Importance measure (PVI), which identifies anomaly risk-model parameter values that indicate the potential presence of anomaly vulnerabilities, and allows them to be prioritized for further investigation. This entails analyzing each uncertain risk-model parameter over its credible range of values to determine where it produces the maximum risk. A parameter that produces high system risk for a particular range of values suggests that the system is vulnerable to the modeled anomalous conditions, if indeed the true parameter value lies in that range. Thus, PVI analysis provides a means of identifying and prioritizing anomaly-related engineering issues that at the very least warrant improved understanding to reduce uncertainty, such that true vulnerabilities may be identified and proper corrective actions taken.

Everett, Chris↗

Large Hyperfine Coupling Arising from Pseudo- 2 S Ground States in a Series of Lutetium(II) Metallocene Complexes

The synthesis of molecules with strong coupling between electronic and nuclear spins represents an important challenge in molecular quantum information science. Here, we report the synthesis and characterization of the divalent lutetium metallocene complexes Lu(Cp Me 5 )(Cp iPr 5 ) (Cp Me 5 = pentamethylcyclopentadienyl; Cp iPr 5 = pentaisopropylcyclopentadienyl), Lu(Cp iPr 4 Et ) 2 (Cp iPr 4 Et = ethyltetraisopropylcyclopentadienyl), and Lu(Cp iPr 4 ) 2 (Cp iPr 4 = tetraisopropylcyclopentadienyl). The molecular structures of these complexes, as determined through singlecrystal X-ray diffraction, feature a common bent sandwich geometry, with average Cp–Lu–Cp angles ranging from 159.9° to 152.6°. Analysis of continuous-wave electron paramagnetic resonance (EPR) spectra for the complexes reveals nearly isotropic g tensors with only a slight deviation from that of a free electron. Moreover, an extremely large splitting of the eight-line spectra indicates the presence of strong hyperfine coupling, and simulations provide isotropic hyperfine coupling constants of A iso = 4.38, 4.30, and 4.17 GHz across the series, where the value of A iso is found to decrease as the Cp–Lu–Cp angle becomes more acute. Notably, these values are the largest yet observed for any lanthanide complex. Moreover, EPR and computational analysis show that the large values of A iso stem from large s-orbital character up to 41.2% in the corresponding singly occupied molecular orbitals. To our knowledge, this degree of s-character in a molecular orbital is the largest yet reported for an open-shell isolable complex. These results outline a general strategy toward the isolation of paramagnetic molecules with strong hyperfine coupling and highly isotropic doublet electronic ground states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗