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At least 1,081 records · Page 60

Probabilistic inference of basic stellar parameters: application to flickering stars

The relations between observable stellar parameters are usually assumed to be deterministic. That is, given an infinitely precise measurement of independent variable, “x”, and some model, the value of dependent variable, “y” can be known exactly. In practice this assumption is rarely valid and intrinsic stochasticity means that two stars with exactly the same “x” will have slightly different “y”s. The relation between short-timescale brightness fluctuations (flicker) of stars and both surface gravity and stellar density are two such stochastic relations that have until now been treated as deterministic ones. We recalibrate these relations in a probabilistic framework, using hierarchical Bayesian modeling to constrain the instrinsic scatter in the relations. We find evidence for additional scatter in the relationship, that cannot be accounted for by the observational uncertainties alone. The scatter in surface gravity and stellar density does not depend on flicker, suggesting that using flicker as a proxy for logg and ρ {sub ⋆} is equally valid for dwarf and giant stars, despite the fact that the observational uncertainties tend to be larger for dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

Capturing Hidden Geochemical Anomalies in Scarce Data by Fractal Analysis and Stochastic Modeling

Fractal/multifractal modeling is a widely used geomathematical approach to capturing different populations in geochemical mapping. The rationale of this methodology is based on empirical frequency density functions attained from global or local distributions. This approach is quite popular because of its simplicity and versatility; it accounts for the frequency and spatial distribution of geochemical data considering self-similarity across a range of scales. Using this technique for detection of geochemical anomalies in scarce data, however, is problematic and can lead to systematic bias in the characterization of the underlying populations. In this paper, an innovative technique is presented that provides good results without a priori assumptions. A simulation approach is adopted for fractal analysis by generating different possible distribution scenarios for the variable under study to reveal the underlying populations that are frequently hidden due to lack of data. The proposed technique is called the global simulated size–number method, and it is validated in a case study with two synthetic datasets and another case study with real dataset from the Ushtagan gold deposit in northeast Kazakhstan.

58 GEOSCIENCES↗

Additive manufacturing of a metastable high entropy alloy: Metastability engineered microstructural control via process variable driven elemental segregation

Compositional paradigm shift in high entropy alloys (HEAs) provided new opportunities for microstructural engineering, whereas process control during laser powder bed fusion (LPBF) additive manufacturing (AM) enable fine microstructure tailoring. Metastability engineering in transformation induced plasticity (TRIP) HEAs by addition of minor alloying elements is an attractive strategy for fine microstructural tuning. This study explored in detail the microstructural evolution during LPBF AM of a metastable Fe 40 Mn 20 Co 20 Cr 15 Si 5 (at.%) dual phase HEA (CS-HEA). LPBF processing window for CS-HEA was established based on quantitative analysis and experiments. Based on melt pool overlap lack of fusion pores were observed at lower energy densities (J) of $\textit{J}$ ≤ 31.25 J/mm 3 and key-hole formation by melt pool destabilization in case of $\textit{J}$ ≥ 75 J/mm 3 . The microstructure of CS-HEA consists of metastable FCC-γ and HCP-ε phases; LPBF process parameters governed the final phase fraction in the alloy which has been correlated to metastability alteration of the high temperature γ phase. Final microstructural engineering was devised by LPBF process control which enabled cooling rate manipulation to guide Mn and Si segregation at the cell boundaries, thereby controlling the matrix metastability and final phase fraction. Additionally, high resolution transmission electron microscopy (TEM) revealed disparity in stacking fault morphology in CS-HEA with LPBF process variable alterations associated with local variations in chemical composition and stacking fault energy. Further, the phase evolution with process parameters also affected the nanomechanical behavior of the alloy.

36 MATERIALS SCIENCE↗

Optimizing high energy density sulfur cathodes: A multivariate approach to electrode formulation and processing

Lithium-sulfur (Li-S) batteries involve complex solid-liquid-solid phase transformations during both discharging and charging processes, where cathode materials, formulation, and structure play a crucial role. Here, a design of experiments (DoE) methodology and an empirical model are developed to systematically explore the interactions and trade-offs among cathode factors and process variables, and to obtain generalizable effects estimates for the multivariate system. Compared to the conventional one-factor-at-a-time (OFAT) approach, this work demonstrates advantages in both efficiency and accuracy by allowing the data to guide future research and decisions. Further, an optimized cathode formulation and processing parameters are predicted and validated experimentally, achieving over 1000 mAh g -1 in discharge capacity and improved cycling under practical lean electrolyte (4 µL mg -1 S) and high S-loading cathodes (>4 mg cm -2 ) conditions. The optimized cathode was scaled up and assembled into Li-S pouch cells, achieving 316 Wh kg -1 in cell-level energy, proving that the comprehensive and rigorous framework for optimizing complex systems with DoE leads to improved performance in a practical pouch cell system.

25 ENERGY STORAGE↗

A Multi-Stack Variable Stiffness Magnetic Torsion Spring for a Wave Energy Converter

This paper presents the design of a multi-stack high torque adjustable stiffness torsional magnetic spring for use in a wave energy converter. The torsional magnetic spring has a ±45 degrees linear stroke length with peak torque of 823 N⋅m. A 3-D magnetostatic finite element analysis parameter sizing sweeping analysis was performed and the peak energy density for the selected torsion spring was computed to be 12.6 J/kg. The required torque was increased by using a unique seven-stage multi-stacking design. The stiffness of magnetic torsion spring is adjusted through the axial translation of the inner rotor. The presented design is shown to be capable of providing both positive and negative stiffness with equal characteristics and has a very high degree of linearity. The experimental prototype assembly and test-setup used to verify the torsional spring performance is presented.

16 TIDAL AND WAVE POWER↗

On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics

Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn–Sham density functional theory. Going against the intuition that the higher order of extrapolation possesses a better accuracy, we demonstrate, from both theoretical and numerical perspectives, that the extrapolation accuracy firstly increases and then decreases with respect to the order, and an optimal extrapolation order in terms of minimal number of SCF iterations always exists. We also prove that the optimal order tends to be larger when using larger MD time steps or more strict SCF convergence criteria. By example BOMD simulations of a solid copper system, we show that the optimal extrapolation order covers a broad range when varying the MD time step or the SCF convergence criterion. Therefore, we suggest the necessity for BOMD simulation packages to open the user interface and to provide more choices on the extrapolation order. Another factor that may influence the extrapolation accuracy is the alignment scheme that eliminates the discontinuity in the wavefunctions with respect to the atomic or cell variables. We prove the equivalence between the two existing schemes, thus the implementation of either of them does not lead to essential difference in the extrapolation accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A charge-transfer resistance model and Arrhenius activation analysis for hydrogen ion transmission across single-layer graphene

Transmission rates for protons and deuterons across single-layer graphene embedded in Nafion | graphene | Nafion sandwich structures are measured as a function of temperature in electrochemical hydrogen pump cells. Rates of ion transmission through graphene are obtained in the form of area-normalized ion-transfer resistances, and are interpreted in terms of ion-exchange current densities and standard heterogeneous ion-transfer rate constants. An encounter pre-equilibrium model for the ion-transfer step is then used to provide rate constants for the fundamental microscopic step of ion (proton or deuteron) transmission across graphene. Application of this rate model to interpret variable-temperature data on proton and deuteron transmission rates provides values for the activation energy and pre-exponential factor for the fundamental ion transmission step across graphene. Activation energies obtained from the Arrhenius plots for proton and deuteron transmission are as follows; for proton, E act = 48 ± 2 kJ/mole (0.50 ± 0.02 eV) and for deuteron, E act = 53 ± 5 kJ/mole (0.55 ± 0.05 eV). The difference between these two values of approximately 5 kJ/mole is in good agreement with the expected difference in vibrational zero-point energies for O—H and O-D bonds, albeit with some uncertainty given the uncertainties in the activation energy values. Pre-exponential frequency factor values of 8.3 ± 0.4 × 10 13 s -1 and is 4.7 ± 0.5 × 10 13 s -1 were obtained for proton and deuteron transmission respectively across graphene. These pre-factor values are both quite large, on the order of the values predicted from the Eyring – Polanyi equation with a transmission coefficient near one. The ratio of 1.8 for the rate pre-factors (H/D) is in reasonable agreement with the value of 1.3 for the ratio of bond vibrational frequencies for O—H and O-D stretching, respectively. Taken together, these data support a model in which proton and deuteron transmission across graphene are largely adiabatic processes for which the differences in transmission rate at room temperature are due largely to differences in activation energies.

2D materials↗

Gas Transfer Across Air‐Water Interfaces in Inland Waters: From Micro‐Eddies to Super‐Statistics

In inland water covering lakes, reservoirs, and ponds, the gas exchange of slightly soluble gases such as carbon dioxide, dimethyl sulfide, methane, or oxygen across a clean and nearly flat air‐water interface is routinely described using a water‐side mean gas transfer velocity $\overline{k_{L}}$, where overline indicates time or ensemble averaging. The micro‐eddy surface renewal model predicts $\overline{k_{L}}$ = α o Sc -1/2 ($v\bar{ϵ}$) 1/4 , where Sc is the molecular Schmidt number, $v$ is the water kinematic viscosity, and $\bar{ϵ}$ is the waterside mean turbulent kinetic energy dissipation rate at or near the interface. While α o = 0.39 - 0.46 has been reported across a number of data sets, others report large scatter or variability around this value range. It is shown here that this scatter can be partly explained by high temporal variability in instantaneous ϵ around $\bar{ϵ}$, a mechanism that was not previously considered. As the coefficient of variation (CV e ) in ϵ increases, α o must be adjusted by a multiplier (1 = CV e 2 ) -3/32 that was derived from a log‐normal model for the probability density function of ϵ. Reported variations in α o with a macro‐scale Reynolds number can also be partly attributed to intermittency effects in ϵ. Such intermittency is characterized by the long‐range (i.e., power‐law decay) spatial auto‐correlation function of ϵ. That α o varies with a macro‐scale Reynolds number does not necessarily violate the micro‐eddy model. Instead, it points to a coordination between the macro‐ and micro‐scales arising from the transfer of energy across scales in the energy cascade.

Batchelor scale↗

Exploring the free energy surface using ab initio molecular dynamics

Efficient exploration of the configuration space and identification of metastable structures are challenging from both computational as well as algorithmic perspectives. Here, we extend the recently proposed orderparameter aided temperature accelerated sampling schemes to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways within the framework of density functional theory based molecular dynamics. The sampling method is applied to explore the relevant parts of the configuration space in prototypical materials SiO 2 and Ti to identify the different metastable structures corresponding to different phases in these materials. In addition, we use the string method in collective variables to study the melting pathways in the high pressure cotunnite phase of SiO 2 and the hcp to fcc phase transition in Ti.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Solving the Orszag–Tang vortex magnetohydrodynamics problem with physics-constrained convolutional neural networks

We study the 2D Orszag–Tang vortex magnetohydrodynamics (MHD) problem through the use of physics-constrained convolutional neural networks (PCNNs) for forecasting the density, ρ, and the magnetic field, B, as well as the prediction of B given the velocity field v of the fluid. In addition to translation equivariance from the convolutional architecture, other physics constraints were embedded: absence of magnetic monopoles, non-negativity of ρ, use of only relevant variables, and the periodic boundary conditions of the problem. The use of only relevant variables and the hard constraint of non-negative ρ were found to facilitate learning greatly. The divergenceless condition ∇·B=0 was implemented as a hard constraint up to machine precision through the use of a magnetic potential to define B=∇×A. Residual networks and data augmentation were also used to improve performance. This allowed for some of the residual models to function as surrogate models and provide reasonably accurate simulations. For the prediction task, the PCNNs were evaluated against a physics-informed neural network, which had the ideal MHD induction equation as a soft constraint. Several models were able to generate highly accurate fields, which are visually almost indistinguishable and have low mean squared error. Only methods with built-in hard constraints produced physical fields with ∇·B=0. The use of PCNNs for MHD has the potential to produce physically consistent real-time simulations to serve as virtual diagnostics in cases where inferences must be made with limited observables.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Thermal Model for Horizontal In-Water and In-Air Mini-Plate Experiments in the Advanced Test Reactor

Mini-Plate (MP) irradiation tests are a fueled experiment designed for irradiation in multiple test locations in the Advanced Test Reactor (ATR) at the Idaho National Laboratory (INL). MP experiments are considered a non-instrumented drop-in test where small aluminum-clad fuel plate samples are cooled directly by the ATR Primary Coolant System (PCS) water. These fueled experiments contain aluminum-clad fuel mini plates consisting of monolithic U-10Mo. Previous thermal analyses have been documented concerning oxide growth[1] and thermal safety margin[2] for the MP-2 experiment. A thermal analysis has been performed on the MP-2 experiment using a new technique for calculating the necessary time after the experiment has been irradiated and reactor shutdown necessary to not exceed the 95% lower bound blister threshold temperature for the fuel in a horizontal in air configuration. A horizontal in water model has also been analyzed and will be discussed. After the experiment is irradiated in the ATR, it is necessary to calculate the fuel meat temperatures at 12 hours after shutdown. This is done to assure that at the 12 hour mark, if this experiment is removed from the reactor and accidentally dropped onto the working tray and is in the most severe geometrical configuration of horizontal (minimum heat transfer) that fission products will not be released. The blister threshold temperature is considered this safety limit. The horizontal in air analysis is also performed considering that the experiment is horizontal in a drained canal and filled with air and natural convection heat transfer with air on the outside. The initial mini-plate testing campaign known as MP-1 [3] has been irradiated and its purpose was to form the base fuel specimens fabricated by various processes so that a single process can be down-selected for qualification. MP-2 will then serve to populate a comprehensive fuel performance data set for the down-selected fabrication process. The MP-2 experiment will be irradiated in several locations of the ATR as shown in Figure 1. The fuel plate thickness and geometry is identical to the MP-1 experiment [3], with the only variable being the fuel meat thickness. This model of the B-12 position is treated as encompassing the I-21, I-24, and B-9 positions since it has more fuel and higher total heat than the other positions. Since the blister threshold temperature is a function of fission density, a series of fission densities is calculated for the B-12 position to cover the other three positions. The B 12 position specifically uses fuel meat that is 0.016 in thick by 3.25 in long and 0.75 in tall. The total plate thickness is 0.050 in. Aluminum cladding forms the barrier between the PCS and the fuel meat. The purpose of this paper is to demonstrate this new technique developed to calculate the necessary decay time after shutdown for a series of fission densities using the ABAQUS [4] finite element and heat transfer code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Diagnostic assessment of reservoir response to fracturing: a case study from Hydraulic Fracturing Test Site (HFTS) in Midland Basin

Abstract This paper outlines a data collection and diagnostics case study involving multiple horizontal shale wells. We look at well production profiles using rate transient analysis, differences in near wellbore complexity, geologic variations within the area of interest, as well as compositional differences in the rocks based on cores obtained from within the stimulated reservoir. The Hydraulic Fracturing Test Site is a multi-well experiment involving stimulation of unconventional shale wells in the southeastern Midland portion of the Permian Basin. The targeted formations include both the upper as well as the middle Wolfcamp formations, also referred alternatively as Wolfcamp A and Wolfcamp B. Data integration and analysis shared in this paper help us understand the various geologic controls impacting well productivity, particularly the wide variance observed between the Wolfcamp A and Wolfcamp B formations. Rate transient analysis indicates similar system permeabilities for stimulated wells. However, we observe higher effective fracture half-lengths for upper Wolfcamp wells. Using observations from 3D seismic interpretations (such as pad scale faults) as well as petrophysical and image log data, we highlight the substantial differences in stimulation as we move along the well laterals from the heel toward the toe sections. These differences are further reconciled with observations from zones with high data density at the core locations through stimulated rock, as well as independent data such as microseismic emissions. At the test site, Wolfcamp A was found to be relatively quartz rich with significant heterogeneity whereas Wolfcamp B is richer in clay and organic content. This impacts the geomechanical characteristics of the rock mass with much higher natural fracture density in the shallower interval. Thus, the fracture growth is more uniform in the deeper interval and more heterogeneous with branching likely in upper interval. Increased complexity also leads to consistently better productivity from the wells in the shallower interval as demonstrated from RTA results. This case study is unique because it provides valuable insights from actual sampling of the stimulated zones in hydraulically fractured wells and helps understand impact of various factors that contribute toward variability in well production. The findings from this study provides insights into need for optimization of completion designs in the various Wolfcamp landing zones, such as optimization of cluster or fracture spacing in various Wolfcamp intervals. In addition, it provides a useful template for data collection and research direction in future field test sites of similar nature in unconventional reservoirs.

Energy & Fuels↗

Climate, soil and plant functional types as drivers of global fine-root trait variation

Ecosystem functioning relies heavily on below-ground processes, which are largely regulated by plant fine-roots and their functional traits. However, our knowledge of fine-root trait distribution relies to date on local- and regional-scale studies with limited numbers of species, growth forms and environmental variation. We compiled a world-wide fine-root trait dataset, featuring 1115 species from contrasting climatic areas, phylogeny and growth forms to test a series of hypotheses pertaining to the influence of plant functional types, soil and climate variables, and the degree of manipulation of plant growing conditions on species fine-root trait variation. Most particularly, we tested the competing hypotheses that fine-root traits typical of faster return on investment would be most strongly associated with conditions of limiting versus favourable soil resource availability. We accounted for both data source and species phylogenetic relatedness. We demonstrate that: (i) Climate conditions promoting soil fertility relate negatively to fine-root traits favouring fast soil resource acquisition, with a particularly strong positive effect of temperature on fine-root diameter and negative effect on specific root length (SRL), and a negative effect of rainfall on root nitrogen concentration; (ii) Soil bulk density strongly influences species fine-root morphology, by favouring thicker, denser fine-roots; (iii) Fine-roots from herbaceous species are on average finer and have higher SRL than those of woody species, and N 2 -fixing capacity positively relates to root nitrogen; and (iv) Plants growing in pots have higher SRL than those grown in the field. Synthesis. This study reveals both the large variation in fine-root traits encountered globally and the relevance of several key plant functional types and soil and climate variables for explaining a substantial part of this variation. Climate, particularly temperature, and plant functional types were the two strongest predictors of fine-root trait variation. High trait variation occurred at local scales, suggesting that wide-ranging below-ground resource economics strategies are viable within most climatic areas and soil conditions.

54 ENVIRONMENTAL SCIENCES↗

Study of Scanning Micro-arc Oxidation and Coating Development

Micro-arc oxidation (MAO) continues to be the focus of numerous investigations, whereas relatively few studies have considered scanning micro-arc oxidation (SMAO). In the present work, an experimental study was performed using stationary and moving electrodes to investigate coating development in SMAO and discern the effect of key process parameters. Examination of oxide deposits made on A356 aluminum show that coating thickness and growth rate are inversely related to inter-electrode spacing and travel speed. An evaluation of SMAO deposits made by stationary and moving nozzles revealed that coating thickness profiles follow a Gaussian distribution due to the electrolyte flow field in the impingement zone. Hardness surveys and scanning electron microscope analysis of SMAO coatings revealed that micro-hardness distributions and cross-sectional morphology are similar to MAO for a stationary nozzle but that a denser outer layer develops when a moving nozzle is used. This is attributed to a high density of discharge occurring in micropores of the oxide film and remelting which results from the moving electrolyte column. Analysis of voltage–current characteristic curves shows that the resistance of the electrolyte column is essentially linear over the range considered and results indicate that it can be modeled as a variable length resistor. While further testing is needed, results confirm that SMAO is suitable for coating large, planar parts and for repairing worn surfaces.

36 MATERIALS SCIENCE↗

Probabilistic and maximum entropy modeling of chemical reaction systems: Characteristics and comparisons to mass action kinetic models

We demonstrate and characterize a first-principles approach to modeling the mass action dynamics of metabolism. Starting from a basic definition of entropy expressed as a multinomial probability density using Boltzmann probabilities with standard chemical potentials, we derive and compare the free energy dissipation and the entropy production rates. We express the relation between entropy production and the chemical master equation for modeling metabolism, which unifies chemical kinetics and chemical thermodynamics. Because prediction uncertainty with respect to parameter variability is frequently a concern with mass action models utilizing rate constants, we compare and contrast the maximum entropy model, which has its own set of rate parameters, to a population of standard mass action models in which the rate constants are randomly chosen. We show that a maximum entropy model is characterized by a high probability of free energy dissipation rate and likewise entropy production rate, relative to other models. We then characterize the variability of the maximum entropy model predictions with respect to uncertainties in parameters (standard free energies of formation) and with respect to ionic strengths typically found in a cell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chemical contributions to silicon anode calendar aging are dominant over mechanical contributions

Silicon (Si) anodes are a promising candidate for increasing the energy density of lithium (Li)-ion batteries for electric vehicles. However, they have recently been identified as having poor calendar life that is insufficient for commercial needs, in addition to the well-known issue of their poor cycle life resulting from large volume expansion. Here, a specially designed protocol with variable rest periods between intermittent cycling is used to evaluate the impact of the mechanical disruption of Si and solid electrolyte interphase (SEI) from cycling on calendar aging measurements. Si was found to undergo more mechanical degradation during calendar aging with intermittent cycling than graphite. However, Si anode capacity fade was still dominated by time, especially for rest periods greater than or equal to 1 month between cycling. Postmortem dQ/dV half-cell analysis indicated this was mainly due to Li inventory loss and an increase in electrode resistance. Isothermal microcalorimetry further demonstrated that Si passivation is more disrupted than graphite passivation with intermittent cycling and suggested that there may be a chemical buildup of a detrimental species in the electrolyte, leading to a large spike in heat after the Si and SEI are disrupted by cycling.

25 ENERGY STORAGE↗

A Catalog of GALEX Ultraviolet Emission from Asymptotic Giant Branch Stars

We have performed a comprehensive study of the UV emission detected from asymptotic giant branch (AGB) stars by the Galaxy Evolution Explorer (GALEX). Of the 468 AGB stars in our sample, 316 were observed by GALEX. In the near-UV (NUV) bandpass (λ{sub eff}∼2310 A-ring ), 179 AGB stars were detected and 137 were not detected. Only 38 AGB stars were detected in the far-UV (FUV) bandpass (λ{sub eff}∼1528 A-ring ). We find that NUV emission is correlated with optical to near-infrared emission, leading to higher detection fractions among the brightest, and hence closest, AGB stars. Comparing the AGB time-variable visible phased light curves to corresponding GALEX NUV phased light curves, we find evidence that for some AGB stars the NUV emission varies in phase with the visible light curves. We also find evidence that the NUV emission and possibly the FUV emission are anticorrelated with the circumstellar envelope density. These results suggest that the origin of the GALEX-detected UV emission is an inherent characteristic of the AGB stars that can most likely be traced to a combination of photospheric and chromospheric emission. In most cases, UV detections of AGB stars are not likely to be indicative of the presence of binary companions.

79 ASTRONOMY AND ASTROPHYSICS↗

On the Small Mass Limit of Quantum Brownian Motion with Inhomogeneous Damping and Diffusion

We study the small mass limit (or: the Smoluchowski–Kramers limit) of a class of quantum Brownian motions with inhomogeneous damping and diffusion. For Ohmic bath spectral density with a Lorentz–Drude cutoff, we derive the Heisenberg–Langevin equations for the particle’s observables using a quantum stochastic calculus approach. We set the mass of the particle to equal m=m{sub 0}ϵ, the reduced Planck constant to equal ℏ=ϵ and the cutoff frequency to equal Λ=E{sub Λ}/ϵ, where m{sub 0} and E{sub Λ} are positive constants, so that the particle’s de Broglie wavelength and the largest energy scale of the bath are fixed as ϵ→0. We study the limit as ϵ→0 of the rescaled model and derive a limiting equation for the (slow) particle’s position variable. We find that the limiting equation contains several drift correction terms, the quantum noise-induced drifts, including terms of purely quantum nature, with no classical counterparts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗