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At least 505 records · Page 28

Melting of sodium under high pressure. An ab-initio study

We report ab-initio molecular dynamics simulations of dense liquid/solid sodium for a pressure range from 0 to 100 GPa. The simulations have been performed with the orbital free ab-initio molecular dynamics method which, by using the electron density as the basic variable, allows to perform simulations with large samples and for long runs. The calculated melting curve shows a maximum at a pressure ≈ 30 GPa and it is followed by a long, steep decrease. These features are in good agreement with the experimental data. For various pressures along the melting curve, we have calculated several liquid static properties (pair distribution functions, static structure factors and short-range order parameters) in order to analyze the structural effects of pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Development of a multi-lane X-ray mirror providing variable beam sizes

Grazing incidence mirrors are used on most X-ray synchrotron beamlines to focus, collimate or suppress harmonics. Increasingly beamline users are demanding variable beam shapes and sizes at the sample position. We have now developed a new concept to rapidly vary the beam size and shape of a focused X-ray beam. The surface of an elliptically figured mirror is divided into a number of laterally separated lanes, each of which is given an additional longitudinal height profile calculated to shape the X-ray beam to a top-hat profile in the focal plane. We have now fabricated two prototype mirrors and present the results of metrology tests and measurements made with one of the mirrors focusing the X-rays on a synchrotron beamline. We envisage that such mirrors could be widely applied to rapid beam-size switching on many synchrotron beamlines.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Hiding in plain sight: The prevalence and impact of trions and Fermi polarons in transient absorption spectroscopy experiments of 2D semiconductors

Transient absorption (TA) spectroscopy is one of the most popular experimental methods to measure the excited state lifetimes and charge carrier recombination mechanisms in two dimensional (2D) semiconductors. This fundamental information is essential for designing and optimizing the next generation of ultrathin and lightweight 2D semiconductor-based optoelectronic devices. However, the interpretation of TA spectroscopy data varies across the community. The community lacks a unifying physical explanation for how and why experimental variables such as incident light intensity, sample-substrate interactions, and/or applied bias affect TA spectral data. This Perspective (1) compares the physical chemistry TA literature to nanomaterial physics literature from a historical perspective, (2) reviews multiple physical explanations that the TA community developed to explain spectral features and experimental trends, (3) provides a unifying explanation for how and why trions—and, more generally, Fermi polarons—contribute to TA spectra, and (4) quantifies the extent to which various physical interpretations and data analysis procedures yield different timescales and mechanisms for the same set of experimental results. We highlight the importance of considering trions/Fermi polarons in TA measurements and their implications for advancing our understanding of 2D material properties.

2D materials↗

Online Optimization for Networked Distributed Energy Resources With Time-Coupling Constraints

This paper proposes a Lyapunov optimization-based online distributed (LOOD) algorithmic framework for active distribution networks (ADNs) with numerous photovoltaic inverters and inverter air conditionings (IACs). In the proposed scheme, ADNs can track an active power setpoint reference at the substation in response to transmission-level requests while concurrently minimizing the social utility loss and ensuring the security of voltages. Conventional distributed optimization methods are rarely feasible to track the optimal solutions in fast variable environments using a fine-grained sampling interval where the underlying optimization problem evolves with the iterations of the algorithms. In contrast, based on the framework of online convex optimization (OCO), the developed approach uses a distributed algebraic update to compute the next round decisions relying on the current feedback of measurements. Notably, the time-coupling constraints of IACs are decoupled for online implementation with Lyapunov optimization technique. An incentive scheme is tailored to coordinate the customer-owned assets in lieu of the direct control from network operators. Optimality and convergency are characterized analytically. Finally, we corroborate the proposed method on a modified version of 33-node test feeder. Benchmark tests show that the proposed method is computationally and economically efficient, and outperforming existing algorithms.

active distribution networks↗

A Multi-Objective Bayesian Optimization Approach Using the Weighted Tchebycheff Method

Abstract Bayesian optimization (BO) is a low-cost global optimization tool for expensive black-box objective functions, where we learn from prior evaluated designs, update a posterior surrogate Gaussian process model, and select new designs for future evaluation using an acquisition function. This research focuses upon developing a BO model with multiple black-box objective functions. In the standard multi-objective (MO) optimization problem, the weighted Tchebycheff method is efficiently used to find both convex and non-convex Pareto frontiers. This approach requires knowledge of utopia values before we start optimization. However, in the BO framework, since the functions are expensive to evaluate, it is very expensive to obtain the utopia values as a prior knowledge. Therefore, in this paper, we develop a MO-BO framework where we calibrate with multiple linear regression (MLR) models to estimate the utopia value for each objective as a function of design input variables; the models are updated iteratively with sampled training data from the proposed MO-BO. These iteratively estimated mean utopia values are used to formulate the weighted Tchebycheff MO acquisition function. The proposed approach is implemented in two numerical test examples and one engineering design problem of optimizing thin tube geometries under constant loading of temperature and pressure, with minimizing the risk of creep-fatigue failure and design cost, along with risk-based and manufacturing constraints. Finally, the model accuracy with frequentist, Bayesian and without MLR-based calibration are compared to true Pareto solutions.

Engineering↗

Search for new phenomena with the $M_{\mathrm {T2}}$ variable in the all-hadronic final state produced in proton–proton collisions at $\sqrt{s} = 13$ $\,\text {TeV}$

A search for new phenomena is performed using events with jets and significant transverse momentum imbalance, as inferred through the $M_{\mathrm {T2}}$ variable. The results are based on a sample of proton–proton collisions collected in 2016 at a center-of-mass energy of 13 $\,\text {TeV}$ with the CMS detector and corresponding to an integrated luminosity of 35.9 $\,\text {fb}^\text {-1}$ . No excess event yield is observed above the predicted standard model background, and the results are interpreted as exclusion limits at 95% confidence level on the masses of predicted particles in a variety of simplified models of R-parity conserving supersymmetry. Depending on the details of the model, 95% confidence level lower limits on the gluino (light-flavor squark) masses are placed up to 2025 (1550) $\,\text {GeV}$ . Mass limits as high as 1070 (1175) $\,\text {GeV}$ are set on the masses of top (bottom) squarks. Information is provided to enable re-interpretation of these results, including model-independent limits on the number of non-standard model events for a set of simplified, inclusive search regions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Spatial Homogeneity of Bacterial Communities Associated with the Surface Mucus Layer of the Reef-Building Coral Acropora palmata

Coral surface mucus layer (SML) microbiota are critical components of the coral holobiont and play important roles in nutrient cycling and defense against pathogens. We sequenced 16S rRNA amplicons to examine the structure of the SML microbiome within and between colonies of the threatened Caribbean reef-building coral Acropora palmata in the Florida Keys. Samples were taken from three spatially distinct colony regions—uppermost (high irradiance), underside (low irradiance), and the colony base—representing microhabitats that vary in irradiance and water flow. Phylogenetic diversity (PD) values of coral SML bacteria communities were greater than surrounding seawater and lower than adjacent sediment. Bacterial diversity and community composition was consistent among the three microhabitats. Cyanobacteria, Bacteroidetes, Alphaproteobacteria, and Proteobacteria, respectively were the most abundant phyla represented in the samples. This is the first time spatial variability of the surface mucus layer of A. palmata has been studied. Homogeneity in the microbiome of A. palmata contrasts with SML heterogeneity found in other Caribbean corals. These findings suggest that, during non-stressful conditions, host regulation of SML microbiota may override diverse physiochemical influences induced by the topographical complexity of A. palmata. Documenting the spatial distribution of SML microbes is essential to understanding the functional roles these microorganisms play in coral health and adaptability to environmental perturbations.

59 BASIC BIOLOGICAL SCIENCES↗

The importance of accounting for landscape position when investigating grasslands: A multidisciplinary characterisation of a Californian coastal grassland

Data from the characterisation of the Point Reyes Field Site, published in AGU Earth's Future under the title: The importance of accounting for landscape position when investigating grasslands: A multidisciplinary characterisation of a Californian coastal grassland. This paper explored the effect of landscape position on the response of a Californian grassland to seasonal changes. All files are csv files. The EMI data contains 8 csv files with a metadata csv explaining the columns. The dataset also includes soil variables including total concentrations calculated from fused samples, then dissolved and measured on ICP-AES for whole-rock elements and ICP-MS for trace elements. Mineral composition was attained using X-ray diffraction at BL 11-3 at SSRL . Data was then run through the High Score database to characterise different mineral phases. total It also includes a table with bulk soil characteristics such as soil pH, cation exchange capacity, and soil textural data. Data from Teros 12 Meter soil moisture, electrical conductivity and temperature sensors are presented in SMS Csv file. While the WL bottom and top files contain data from Piezometers measuring the ground water table. We have included a csv file that contains soil CO2 efflux data from Feb 2021-Oct 2021 in the Point Reyes Grassland Experiment We have included the spatially orientated (easting northing) remotely sensed datasets that were used in the K-means clustering analysis conducted on our site with electrical conductivity, normalised difference vegetation index, elevation, slope, solar radiation, topographic position and wetness index, and a clustering score. Finally there is a list of all the identified grassland species at the site.For more information on flux data, please contact the corresponding author.

54 ENVIRONMENTAL SCIENCES↗

Colloid-Facilitated Transport of Cations in an Unsaturated Fractured Soil Under Transient Conditions

Rainfall experiments were conducted using intact soil cores and an instrumented soil pedon to examine the effect of physical heterogeneity and rainfall characteristics on the mobilization of colloids, organic matter, cesium, and strontium in a fractured soil. To measure the spatial variability of infiltration of colloids and contaminants, samples were collected through a 19-port grid placed below the soil core in laboratory study and in 27 samplers at multiple depths in the soil pedon in the field study. Cesium and strontium were applied to the soil cores and the soil pedon prior to mobilization experiments. Rainwater solutions of multiple ionic strengths and organic matter concentrations were applied to the soil cores and soil pedon to mobilize in situ colloids, cesium, and strontium. The mobilization of colloids and metal cations occurred through preferential flow paths in the soil cores. Compared to steady rainfall, greater amounts of colloids were mobilized during rainfall interrupted by pauses, which indicates that the supply of colloids to be mobilized was replenished during the pauses. A maximum in the amount of mobilized colloids were mobilized during a rainfall following a pause of 2.5 d. Pauses of shorter or longer duration resulted in less colloid mobilization. Freeze-thaw cycles, a transient condition in winter, enhanced colloid mobilization and colloid-facilitated transport of cesium and strontium in the soil cores. The exchange of solutes between the soil matrix and macropores caused a hysteretic mobilization of colloids, cesium, and strontium during changes in ionic strength. Colloid-facilitated mobilization of cesium and strontium was important at low ionic strength in fractures where slow flow allowed greater exchange of flow between the fractures and the surrounding matrix. The release of cesium and strontium by cation exchange occurred at high ionic strength in fractures where there is a little exchange of pore water with the surrounding matrix. The results of the field experiment suggested that ion exchange, and not organic matter- or colloid-facilitated transport, was the dominant mechanism for mobilization of cesium and strontium through the macropores of the fractured soil.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Integrated Data Collection Analysis (IDCA) Program - Statistical Analysis of RDX Standard Data Sets

The Integrated Data Collection Analysis (IDCA) program is conducting a Proficiency Test for Small- Scale Safety and Thermal (SSST) testing of homemade explosives (HMEs). Described here are statistical analyses of the results for impact, friction, electrostatic discharge, and differential scanning calorimetry analysis of the RDX Type II Class 5 standard. The material was tested as a well-characterized standard several times during the proficiency study to assess differences among participants and the range of results that may arise for well-behaved explosive materials. The analyses show that there are detectable differences among the results from IDCA participants. While these differences are statistically significant, most of them can be disregarded for comparison purposes to assess potential variability when laboratories attempt to measure identical samples using methods assumed to be nominally the same. The results presented in this report include the average sensitivity results for the IDCA participants and the ranges of values obtained. The ranges represent variation about the mean values of the tests of between 26% and 42%. The magnitude of this variation is attributed to differences in operator, method, and environment as well as the use of different instruments that are also of varying age. The results appear to be a good representation of the broader safety testing community based on the range of methods, instruments, and environments included in the IDCA Proficiency Test.

round-robin test↗

Reevaluation Of The Risk Of Solids Formation In The 2h Evaporator System

Savannah River Remediation (SRR) Tank Farm Engineering requested further technical assistance from the Savannah River National Laboratory (SRNL) to reassess the risk of solids formation in the 2H Evaporator system following feed tank and drop tank blending operations conducted between 12/15/2018 and 1/6/2019. OLI aqueous electrolyte model simulations were completed for three variable-depth, post-blending liquid waste samples collected from Tank 43 on 1/27/2019. The purpose of the new simulations is to provide guidance to SRR on a recommended maximum overhead-to-feed volume ratio to avoid unwanted solids formation upon restart of the 2H Evaporator.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Macroscopic impacts of cloud and precipitation processes on maritime shallow convection as simulated by a large eddy simulation model with bin microphysics

This paper discusses impacts of cloud and precipitation processes on macrophysical properties of shallow convective clouds as simulated by a large eddy model applying warm-rain bin microphysics. Simulations with and without collision–coalescence are considered with cloud condensation nuclei (CCN) concentrations of 30, 60, 120, and 240 mg -1 . Simulations with collision–coalescence include either the standard gravitational collision kernel or a novel kernel that includes enhancements due to the small-scale cloud turbulence. Simulations with droplet collisions were discussed in Wyszogrodzki et al. (2013) focusing on the impact of the turbulent collision kernel. The current paper expands that analysis and puts model results in the context of previous studies. Despite a significant increase of the drizzle/rain with the decrease of CCN concentration, enhanced by the effects of the small-scale turbulence, impacts on the macroscopic cloud field characteristics are relatively minor. Model results show a systematic shift in the cloud-top height distributions, with an increasing contribution of deeper clouds for stronger precipitating cases. We show that this is consistent with the explanation suggested in Wyszogrodzki et al. (2013); namely, the increase of drizzle/rain leads to a more efficient condensate offloading in the upper parts of the cloud field. A second effect involves suppression of the cloud droplet evaporation near cloud edges in low-CCN simulations, as documented in previous studies (e.g., Xue and Feingold, 2006). We pose the question whether the effects of cloud turbulence on drizzle/rain formation in shallow cumuli can be corroborated by remote sensing observations, for instance, from space. Although a clear signal is extracted from model results, we argue that the answer is negative due to uncertainties caused by the temporal variability of the shallow convective cloud field, sampling and spatial resolution of the satellite data, and overall accuracy of remote sensing retrievals.

54 ENVIRONMENTAL SCIENCES↗

Evolving Metrics for Resource Adequacy Assessment

Resource adequacy analysis quantifies the likelihood of capacity shortfall on a power system in a probabilistic manner. Using a combination of statistical techniques and power system fundamentals, the analysis typically evaluates hundreds or thousands of stochastic random samples (replications) of varying load, generator outages, variable renewable energy availability, and other aspects of power system uncertainty. In this range of uncertainty, there are - at times - periods where the power system's available resources are insufficient to meet system demand, referred to as a shortfall event. Today's power systems' rapidly evolving generation mix is changing the types of data needed by system planners and regulators, which can often render traditional resource adequacy metrics insufficient for ensuring resource adequacy for tomorrow's grid. In this paper we provide a critical assessment of traditional measures of shortfall risk in power systems, discussing their shortcomings and how they compare to metrics used in other domains. From this analysis we propose four steps forward for improving power system resource adequacy risk metrics in the future.

ENERGY PLANNING, POLICY, AND ECONOMY,POWER TRANSMI↗

Beyond Expected Values Evolving Metrics for Resource Adequacy Assessment

Resource adequacy analysis quantifies the likelihood of capacity shortfall on a power system in a probabilistic manner. Using a combination of statistical techniques and power system fundamentals, the analysis typically evaluates hundreds or thousands of stochastic random samples (replications) of varying load, generator outages, variable renewable energy availability, and other aspects of power system uncertainty. In this range of uncertainty, there are - at times - periods where the power system's available resources are insufficient to meet system demand, referred to as a shortfall event. Today's power systems' rapidly evolving generation mix is changing the types of data needed by system planners and regulators, which can often render traditional resource adequacy metrics insufficient for ensuring resource adequacy for tomorrow's grid. In this paper we provide a critical assessment of traditional measures of shortfall risk in power systems, discussing their shortcomings and how they compare to metrics used in other domains. From this analysis we propose four steps forward for improving power system resource adequacy risk metrics in the future.

ENERGY PLANNING, POLICY, AND ECONOMY↗

Use of Uncertainty in Modeling DFLAW Treatment at Hanford - 17115

Average or mean is understood by most; standard deviation (SD) is understood by few. Certainty is easy to model; uncertainty is not. The flowsheet simulation, described in this paper, placed uncertainties in the G2 model of the Hanford Tank Waste Treatment and Immobilization Plant's (WTP) Direct Feed Low-Activity Waste (DFLAW) process for performance and sensitivity evaluations. G2 is a dynamic material balance model that starts and proceeds with operating logic until all the feed is processed. Dynamic material balance is achieved by tracking the flows, storage, and change of all materials within the plant as time increments. Processing equipment and limitations of the flowsheet are modeled (e.g., equipment types, piping, volumes, flowrates, efficiencies, and physical and chemical environments that impact separations, phase equilibriums, and chemical reactions). Operating logic represents the rules and strategies of a running plant. The G2 model simulated both certainty and uncertainty scenarios for comparison purposes. For the uncertainty scenarios, process decisions were made using presumed values to simulate various operational measurement errors and process variabilities. Presumed means that the known G2 values are adjusted to replicate measurement errors and variabilities. These include: 1) volume measurement, 2) sample analysis, 3) melter decontamination factor (DF), 4) glass former weighing, and 5) glass former composition variations. The errors were randomly generated in accordance with SD values of measurement devices, laboratory methods, and glass former composition ranges. The G2 model runs give insight on the DFLAW process' controllability and the expected range of glass properties. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

X-Ray Spectral Analyses of AGNs from the 7Ms Chandra Deep Field-South Survey: The Distribution, Variability, and Evolutions of AGN Obscuration

We present a detailed spectral analysis of the brightest active galactic nuclei (AGNs) identified in the 7Ms Chandra Deep Field-South (CDF-S) survey over a time span of 16 years. Using a model of an intrinsically absorbed power-law plus reflection, with possible soft excess and narrow Fe Kα line, we perform a systematic X-ray spectral analysis, both on the total 7Ms exposure and in four different periods with lengths of 2–21 months. With this approach, we not only present the power-law slopes, column densities N{sub H}, observed fluxes, and absorption-corrected 2–10 keV luminosities L {sub X} for our sample of AGNs, but also identify significant spectral variabilities among them on timescales of years. We find that the N{sub H} variabilities can be ascribed to two different types of mechanisms, either flux-driven or flux-independent. We also find that the correlation between the narrow Fe line EW and N{sub H} can be well explained by the continuum suppression with increasing N{sub H}. Accounting for the sample incompleteness and bias, we measure the intrinsic distribution of N{sub H} for the CDF-S AGN population and present reselected subsamples that are complete with respect to N{sub H}. The N{sub H}-complete subsamples enable us to decouple the dependences of N{sub H} on L {sub X} and on redshift. Combining our data with those from C-COSMOS, we confirm the anticorrelation between the average N{sub H} and L {sub X} of AGN, and find a significant increase of the AGN-obscured fraction with redshift at any luminosity. The obscured fraction can be described as f{sub obscured}≈0.42 (1+z){sup 0.60}.

79 ASTRONOMY AND ASTROPHYSICS↗

Ice-nucleating particles (INPs) concentrations from SAIL-Net

This data set contains ice-nucleating particle (INP) concentration spectra collected during the SAIL-Net sampling period, which complemented the Surface Atmosphere Integrated Field Laboratory (SAIL) campaign in the East River watershed near Crested Butte, Colorado. SAIL-Net was a distributed aerosol measurement network designed to investigate aerosol variability across complex mountainous terrain. The data set includes samples from multiple SAIL-Net sites, including AOS, Gothic, Snodgrass, Pumphouse, Irwin, and Top. INP concentrations are reported as a function of freezing temperature, together with confidence limits, sampling times, site location, elevation, sampled air volume, and treatment information. These data provide an analysis-ready record of the INPs across the SAIL-Net network.

activation temperature↗

Establishing reference ranges for circulating biomarkers of drug‐induced liver injury in healthy human volunteers 1

Aims The potential of mechanistic biomarkers to improve prediction of drug‐induced liver injury (DILI) and hepatic regeneration is widely acknowledged. We sought to determine reference intervals for new biomarkers of DILI and regeneration, as well as to characterize their natural variability and impact of diurnal variation. Methods Serum samples from 227 healthy volunteers were recruited as part of a cross‐sectional study; of these, 25 subjects had weekly serial sampling over 3 weeks, while 23 had intensive blood sampling over a 24h period. Alanine aminotransferase (ALT), MicroRNA‐122 (miR‐122), High Mobility Group Box‐1 (HMGB1), total Keratin‐18 (K18), caspase‐cleaved Keratin‐18 (ccK18), Glutamate Dehydrogenase (GLDH) and Macrophage Colony‐Stimulating Factor‐1 (CSF‐1) were assayed. Results Reference intervals were established for each biomarker based on the 97.5% quantile (90% CI) following the assessment of fixed effects in univariate and multivariable models. Intra‐individual variability was found to be non‐significant, and there was no significant impact of diurnal variation. Conclusion Reference intervals for novel DILI biomarkers have been described. An upper limit of a reference range might represent the most appropriate mechanism to utilize these data. These data can now be used to interpret data from exploratory clinical DILI studies and to assist their further qualification as required by regulatory authorities.

Jorgensen, Andrea L. [Department of Health Data Sc↗