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At least 1,189 records · Page 66

Centroid tracking with area array detectors

A computer program (ALGEVAL) has been developed to simulate the position estimating behavior of a centroid estimator algorithm using data typical of optical point spread function data recorded by an area array detector. Typical results are shown of varying detector properties and optical point spread function types. The detector parameters currently available for study include read noise mean value, dark current mean value and spatial variation, charge transfer efficiency and point spread function location, saturation level, signal level and pixel size. The program is capable of calculating any order centroid using an array size from 2 x 2 to 15 x 15 pixels. The output of the program is either a performance map, histogram data or tabluar data. A number of further developments are recommended.

Glavich, T. A.↗

Using Remotely-Sensed Estimates of Soil Moisture to Infer Soil Texture and Hydraulic Properties across a Semi-arid Watershed

Near-surface soil moisture is a critical component of land surface energy and water balance studies encompassing a wide range of disciplines. However, the processes of infiltration, runoff, and evapotranspiration in the vadose zone of the soil are not easy to quantify or predict because of the difficulty in accurately representing soil texture and hydraulic properties in land surface models. This study approaches the problem of parameterizing soils from a unique perspective based on components originally developed for operational estimation of soil moisture for mobility assessments. Estimates of near-surface soil moisture derived from passive (L-band) microwave remote sensing were acquired on six dates during the Monsoon '90 experiment in southeastern Arizona, and used to calibrate hydraulic properties in an offline land surface model and infer information on the soil conditions of the region. Specifically, a robust parameter estimation tool (PEST) was used to calibrate the Noah land surface model and run at very high spatial resolution across the Walnut Gulch Experimental Watershed. Errors in simulated versus observed soil moisture were minimized by adjusting the soil texture, which in turn controls the hydraulic properties through the use of pedotransfer functions. By estimating a continuous range of widely applicable soil properties such as sand, silt, and clay percentages rather than applying rigid soil texture classes, lookup tables, or large parameter sets as in previous studies, the physical accuracy and consistency of the resulting soils could then be assessed. In addition, the sensitivity of this calibration method to the number and timing of microwave retrievals is determined in relation to the temporal patterns in precipitation and soil drying. The resultant soil properties were applied to an extended time period demonstrating the improvement in simulated soil moisture over that using default or county-level soil parameters. The methodology is also applied to an independent case at Walnut Gulch using a new soil moisture product from active (C-band) radar imagery with much lower spatial and temporal resolution. Overall, results demonstrate the potential to gain physically meaningful soils information using simple parameter estimation with few but appropriately timed remote sensing retrievals.

Santanello, Joseph A.↗

Assessment of a Bidirectional Reflectance Distribution Correction of Above-Water and Satellite Water-Leaving Radiance in Coastal Waters

Water-leaving radiances, retrieved from in situ or satellite measurements, need to be corrected for the bidirectional properties of the measured light in order to standardize the data and make them comparable with each other. The current operational algorithm for the correction of bidirectional effects from the satellite ocean color data is optimized for typical oceanic waters. However, versions of bidirectional reflectance correction algorithms specifically tuned for typical coastal waters and other case 2 conditions are particularly needed to improve the overall quality of those data. In order to analyze the bidirectional reflectance distribution function (BRDF) of case 2 waters, a dataset of typical remote sensing reflectances was generated through radiative transfer simulations for a large range of viewing and illumination geometries. Based on this simulated dataset, a case 2 water focused remote sensing reflectance model is proposed to correct above-water and satellite water-leaving radiance data for bidirectional effects. The proposed model is first validated with a one year time series of in situ above-water measurements acquired by collocated multispectral and hyperspectral radiometers, which have different viewing geometries installed at the Long Island Sound Coastal Observatory (LISCO). Match-ups and intercomparisons performed on these concurrent measurements show that the proposed algorithm outperforms the algorithm currently in use at all wavelengths, with average improvement of 2.4% over the spectral range. LISCO's time series data have also been used to evaluate improvements in match-up comparisons of Moderate Resolution Imaging Spectroradiometer satellite data when the proposed BRDF correction is used in lieu of the current algorithm. It is shown that the discrepancies between coincident in-situ sea-based and satellite data decreased by 3.15% with the use of the proposed algorithm.

LISCO(LONG ISLAND SOUND COASTAL OBSERVATORY)↗

Effect of Ionic Core on the Properties of Non-Isothermal Plasmas

This study investigates the effects of ionic cores on non-isothermal plasmas using a novel ion-ion interaction potential that incorporates screening effects from both ion cores and exchange-correlation interactions. Our findings indicate that with increasing distance, the effective potential approaches a Yukawa-like screening potential, while at shorter distances, strong electron binding weakens screening. The different values of the cutoff radius ' cut and core edge steepness α significantly influence the potential behavior and radial distribution functions (RDFs). Higher coupling parameters (Γ i ) strengthen the electron-ion interactions, leading to deeper potential wells and more pronounced non-ideality corrections. Increasing Θ decreases the absolute values of non-ideality corrections, indicating fewer interactions in the system. A larger cutoff radius r cut due to weaker screening effects. As Γ i at a fixed parameter also reduces corrections increases, non-ideality corrections grow, reflecting stronger coupling. The results show the importance of taking into account the ion core effects in dense non-isothermal plasma research.

dense plasmas↗

The Palomar Transient Factory Core-collapse Supernova Host-galaxy Sample. I. Host-galaxy Distribution Functions and Environment Dependence of Core-collapse Supernovae

Several thousand core-collapse supernovae (CCSNe) of different flavors have been discovered so far. However, identifying their progenitors has remained an outstanding open question in astrophysics. Studies of SN host galaxies have proven to be powerful in providing constraints on the progenitor populations. In this paper, we present all CCSNe detected between 2009 and 2017 by the Palomar Transient Factory. This sample includes 888 SNe of 12 distinct classes out to redshift z ≈ 1. We present the photometric properties of their host galaxies from the far-ultraviolet to the mid-infrared and model the host-galaxy spectral energy distributions to derive physical properties. The galaxy mass function of Type Ic, Ib, IIb, II, and IIn SNe ranges from 105 to 1011.5 M o˙, probing the entire mass range of star-forming galaxies down to the least-massive star-forming galaxies known. Moreover, the galaxy mass distributions are consistent with models of star-formation-weighted mass functions. Regular CCSNe are hence direct tracers of star formation. Small but notable differences exist between some of the SN classes. Type Ib/c SNe prefer galaxies with slightly higher masses (i.e., higher metallicities) and star formation rates than Type IIb and II SNe. These differences are less pronounced than previously thought. H-poor superluminous supernovae (SLSNe) and SNe Ic-BL are scarce in galaxies above 1010 M o˙. Their progenitors require environments with metallicities of < 0.4 and < 1 solar, respectively. In addition, the hosts of H-poor SLSNe are dominated by a younger stellar population than all other classes of CCSNe. Our findings corroborate the notion that low metallicity and young age play an important role in the formation of SLSN progenitors.

79 ASTRONOMY AND ASTROPHYSICS↗

Direct observation of elemental fluctuation and oxygen octahedral distortion-dependent charge distribution in high entropy oxides

The enhanced compositional flexibility to incorporate multiple-principal cations in high entropy oxides (HEOs) offers the opportunity to expand boundaries for accessible compositions and unconventional properties in oxides. Attractive functionalities have been reported in some bulk HEOs, which are attributed to the long-range compositional homogeneity, lattice distortion, and local chemical bonding characteristics in materials. However, the intricate details of local composition fluctuation, metal-oxygen bond distortion and covalency are difficult to visualize experimentally, especially on the atomic scale. Here, we study the atomic structure-chemical bonding-property correlations in a series of perovskite-HEOs utilizing the recently developed four-dimensional scanning transmission electron microscopy techniques which enables to determine the structure, chemical bonding, electric field, and charge density on the atomic scale. The existence of compositional fluctuations along with significant composition-dependent distortion of metal-oxygen bonds is observed. Consequently, distinct variations of metal-oxygen bonding covalency are shown by the real-space charge-density distribution maps with sub-ångström resolution. The observed atomic features not only provide a realistic picture of the local physico-chemistry of chemically complex HEOs but can also be directly correlated to their distinctive magneto-electronic properties.

36 MATERIALS SCIENCE↗

The lattice extraction of the TMD soft function using the auxiliary field representation of the Wilson line

The transverse momentum dependent (TMD) soft function can be obtained by formulating the Wilson line in terms of auxiliary 1-dimensional fermion fields on the lattice. In this formulation, the directional vector of the auxiliary field in Euclidean space has the form ˜ 𝑛 = ¹𝑖𝑛0– ®0?– 𝑛3º, where the time component is purely imaginary. The components of these complex directional vectors in the Euclidean space can be mapped directly to the rapidities of the Minkowski space soft function. We present the results of the one-loop calculation of the Euclidean space analog to the soft function using these complex directional vectors. As a result, we show that the calculation is valid only when the directional vectors obey the relation: j𝑟 j = j𝑛3𝑛0j ¡ 1, and that this result corresponds to a computation in Minkowski space with space-like directed Wilson lines. Finally, we show that a lattice calculable object can be constructed that has the desired properties of the soft function.

Francis, Anthony↗

Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations

Linear scaling relationships (LSRs) and Brønsted–Evans–Polanyi (BEP) or transition-state scaling (TSS) relations aid with the prediction of electronic energies. However, temperature effects and pre-exponentials are often taken as constants across metal surfaces or a homologous series. Vibrational scaling relationships (VSRs) offer a way to determine such parameters. Transition-state VSRs (TSVSRs) between local minima and transition states of AH X (A = C, N, O) surface diffusions correlate with BEP relations and broaden to thermochemical property scaling. Using density functional theory, we extend TSVSRs to AHX dehydrogenation reactions on transition-metal surfaces, relating vibrational modes of local minima to transition states. We first predict the slopes of the TSS relations by incorporating bond angles using the Slater–Koster structure factors and hybridization through crystal orbital overlap population analysis and energy overlap integrals between adsorbates and metal surfaces. Additionally, we uncover universal thermochemical property scaling, enabling the estimation of entropies and temperature corrections to enthalpies across a homologous series. Here, we demonstrate both significant vibrational corrections in reactions with low intrinsic electronic barriers and considerable variation in the pre-exponential of a simple dehydrogenation reaction across metals and AH X adsorbates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DELVE Milky Way Satellite Galaxy Census. I. Satellite Population and Survey Selection Function in DES, DELVE, and Pan-STARRS

The properties of Milky Way satellite galaxies have important implications for galaxy formation, reionization, and the fundamental physics of dark matter. However, the population of Milky Way satellites includes the faintest known galaxies, and current observations are incomplete. To understand the impact of observational selection effects on the known satellite population, we perform rigorous, quantitative estimates of the Milky Way satellite galaxy detection efficiency in three wide-field survey datasets: the Dark Energy Survey Year 6, the DECam Local Volume Exploration Data Release 3, and the Pan-STARRS1 Data Release 1. Together, these surveys cover ∼13,600 deg 2 to g ∼ 24.0 and ∼27,700 deg 2 to g ∼ 22.5, spanning ∼91% of the high-Galactic-latitude sky (∣b∣ ≥ 15°). We apply multiple detection algorithms over the combined footprint and recover 49 known satellites above a strict census detection threshold. To characterize the sensitivity of our census, we run our detection algorithms on a large set of simulated galaxies injected into the survey data, which allows us to develop models that predict the detectability of satellites as a function of their properties. We then fit an empirical model to our data and infer the luminosity function, radial distribution, and size–luminosity relation of Milky Way satellite galaxies. Our empirical model predicts a total of $265^{+79}_{-47}$ satellite galaxies with −20 ≤ M V ≤ 0, half-light radii of 15 ≤ r 1/2 , (pc) ≤ 3000, and galactocentric distances of 10 ≤ D GC (kpc) ≤ 300. We also identify a mild anisotropy in the angular distribution of the observed galaxies, at a significance of ∼2σ, which can be attributed to the clustering of satellites associated with the LMC.

Tan, Chin Yi [Univ. of Chicago, IL (United States)↗

Root Influences on Mobilization and Export of Mineral-bound Soil Organic Matter

Biogeochemical cycles within mountainous watersheds are key regulators of ecosystem carbon storage and downstream nutrient loadings, and they have shown to be particularly vulnerable to climate change impacts. Increasing temperature and persistent droughts have already dramatically changed vegetation cover across the mountainous western US, with unknown consequences for soil carbon and nutrient cycles belowground. What remains elusive is to what extent associated changes in root-soil interactions may mobilize the vast pool of organic matter (OM) that has been stabilized by associations with minerals for centuries or millennia. Although plant root-driven OM mobilization from minerals may be a central control on carbon loss and nutrient export, such mechanisms are currently missing from conceptual and numerical models. The overall objective of this Exploratory Project is to identify the biogeochemical mechanisms by which roots destabilize mineral-associated organic matter (MAOM) and the cumulative impact on carbon and nutrient fate. To accomplish this goal, we integrated well-controlled laboratory experiments with in-field measurements and a scalable modeling approach. First, we conducted model system experiments to assess the vulnerability of MAOM to exudate-mediated mechanisms. Our results show that common root exudates effectively destabilize MAOM not only through direct, ligand-driven mobilization mechanisms, but also indirect, microbially-mediated mechanisms relying on secondary metabolites and enzymes. We further found that OM bound to poorly crystalline Fe and Al (hydr)oxides is more vulnerable to exudate-induced destabilization than OM bound to more crystalline phases, particularly in response to direct, ligand-promoted mechanisms. These findings demonstrate that the stability of MAOM is not just a function of their inherent properties, but also will depend in large parts on the ability of plant roots and microbes to produce exudates capable of triggering suitable mobilization mechanisms. We further employed a well-controlled rhizobox approach, combining advanced microsensor and mass spectrometry techniques, to resolve spatiotemporal variations in the composition and availability of exudates along single growing roots of grasses. Our results show that the composition of functionally relevant exudate compounds varies at extremely short time scales, seemingly shifting from ligands such as aromatic acids around root tips to less reactive metabolites such as amino acids around mature root segments. These results suggest a prevalence of direct MAOM mobilization mechanisms around the root tip, while indirect MAOM mobilization strategies may dominate around more mature root segments. Additionally, we utilized microsensor measurements in rhizoboxes to parameterize a rhizosphere (hydro)biogeochemistry reactive transport model (eSTOMP-ROOTS). The resulting model was used to assess how root exudations affects the stability of MAOM. Model simulations show that diel pulses of root exudation are strong enough to cause oscillations in biogeochemical conditions—particularly in pH, oxygen concentrations, and microbial activity— that repeatedly disrupt MAOM. Finally, we assessed field-scale impacts of root-driven MAOM destabilization over short and long time scales. A combination of in-field incubations and field-based characterizations showed that MAOM may not only be vulnerable to seasonal variations in root activity, but also to root-driven weathering over pedogenic time scales. In sum, results from our Exploratory Award highlight the strong control plant roots exert on MAOM mobilization and, thus, on the potential for carbon and nutrient export from watersheds.

54 ENVIRONMENTAL SCIENCES↗

Processes that Drove the Transition from Chemistry to Biology: Concepts and Evidence

Two properties are particularly germane to the transition from chemistry to biology. One is the emergence of complex molecules (polymers) capable of performing non-trivial functions, such as catalysis, energy transduction or transport across cell walls. The other is the ability of several functions to work in concert to provide reproductive advantage to systems hosting these functions. Biological systems exhibit these properties at remarkable levels of efficiency and accuracy in a way that appears effortless. However, dissection of these properties reveals great complexities that are involved. This opens a question: how a simple, ancestral system could have acquired the required properties? Other questions follow. What are the chances that a functional polymer emerges at random? What is the minimum structural complexity of a polymer to carry out a function at a reasonable level of efficiency? Can we identify concrete, protobiologically plausible mechanisms that yield advantageous coupling between different functions? These and similar questions are at the core of the main topic of this session: how soulless chemistry became life? Clearly, we do not have complete answers to any of these questions. However, in recent years a number of new and sometimes unexpected clues have been brought to light. Of particular interest are proteins because they are the main functional polymers in contemporary cells. The emergence of protein functions is a puzzle. It is widely accepted that a well ]defined, compact structure (fold) is a prerequisite for function. It is equally widely accepted that compact folds are rare among random amino acid polymers. Then, how did protein functionality start? According to one hypothesis well folded were preceded by their poorly folded, yet still functional ancestors. Only recently, however, experimental evidence supporting this hypothesis has been presented. In particular, a small enzyme capable of ligating two RNA fragments with the rate of 106 above background was evolved in vitro. This enzyme does not look like any contemporary protein. It is very flexible and its structure is kept together just by a single salt bridge between a charged residue and a coordinating zinc. A similar picture emerges from studies of simple transmembrane channels that mimic those in ancestral cells. Again, they are extremely flexible and do not form a conventional pore. Yet, they efficiently mediate ion transport. Studies on simple proteins that are on-going in several laboratories hold promise of revealing crucial links between chemical and biological catalysis and other ubiquitous cell functions. Interaction between composition, growth and division of protobiologically relevant vesicles and metabolic reactions that they encapsulate is an example of coupling between simple functions that promotes reproduction and evolution. Recent studies have demonstrated possible mechanisms by which vesicles might have evolved their composition from fatty acids to phospholipids, thus facilitating a number of new cellular functions. Conversely, it has been also demonstrated that an encapsulated metabolism might drive vesicle division. These are, again, examples of processes that might have driven the transition from chemistry to biology.

Pohorille, Andrew↗

Coefficients for calculating thermodynamic and transport properties of individual species

Libraries of thermodynamic data and transport properties are given for individual species in the form of least-squares coefficients. Values of C(sup 0)(sub p)(T), H(sup 0)(T), and S(sup 0)(T) are available for 1130 solid, liquid, and gaseous species. Viscosity and thermal conductivity data are given for 155 gases. The original C(sup 0)(sub p)(T) values were fit to a fourth-order polynomial with integration constants for H(sup 0)(T) and S(sup 0)(T). For each species the integration constant for H(sup 0)(T) includes the heat of formation. Transport properties have a different functional form. The temperature range for most of the data is 300 to 5000 K, although some of the newer thermodynamic data have a range of 200 to 6000 K. Because the species are mainly possible products of reaction, the data are useful for chemical equilibrium and kinetics computer codes. Much of the data has been distributed for several years with the NASA Lewis equilibrium program CET89. The thermodynamic properties of the reference elements were updated along with about 175 species that involve the elements carbon, hydrogen, oxygen, and nitrogen. These sets of data will be distributed with the NASA Lewis personal computer program for calculating chemical equilibria, CETPC.

Mcbride, Bonnie J.↗

Diffusion-convection function of cosmic rays

The fundamental properties and some numerical results of the solution of the diffusion equation of an impulsive cosmic-ray point source in an uniform, unbounded and spherically symmetrical moving medium is presented. The diffusion-convection(D-C) function is an elementary composite function of the solution of the D-C equation for the particles injected impulsively from a diffusive point source into the medium. It is the analytic solution derived by the dimensional method for the propagation equation of solar cosmic rays in the heliosphere, i.e. the interplanetary space. Because of the introduction of convection effect of solar wind, a nonhomogeneous term appears in the propagation equation, it is difficult to express its solution in terms of the ordinary special functions. The research made so far has led to a solution containing only the first order approximation of the convection effect.

Zhang, G.↗

Machine Learning Thermodynamics And Kinetics of Defects For Accelerated Materials Discovery

Atomistic defects play a pivotal role in functional and structural materials’ performance across a myriad of technology applications. Quantitative prediction of the thermodynamics and kinetics of defect formation and migration, respectively, typically requires accurate but expensive first-principles approaches, such as density functional theory (DFT). Their computational expense limits the throughput needed to perform high-throughput materials discovery/screening exercises or to perform materials modeling tasks relying on extensive sampling techniques. Therefore, in this Sandia National Laboratories Laboratory Directed Research and Development (LDRD) project (Project #229366), we developed a variety of machine learning techniques, trained on density functional theory calculations, to accelerate the discovery and modeling of materials in which vacancy and interstitial defects primarily dictate material performance. These include applications such as metal oxides for water-splitting or mixed ionic-electronic conduction, metal hydrides for hydrogen storage, and transition metal dichalcogenides for electronics, and the approaches developed herein can further be applied to many other domains that similarly depend on materials’ thermodynamic and kinetic defect properties for their desired functionality.

36 MATERIALS SCIENCE↗

New Mathematical Functions for Vacuum System Analysis

A new bivariate function has been found that provides solutions of integrals having the form u (sup minus eta) e (sup u) du which arise when developing predictions for the behavior of pressure within a rigid volume under high vacuum conditions in the presence of venting as well as sources characterized by power law transient decay over the range [0,1] for eta and for u greater than or equal to 0. A few properties of the new function are explored in this work. For instance the eta equals 1/2 case reproduces the Dawson function. In addition, a slight variation of the solution technique reproduces the exponential integral for eta equals 1. The technique used to generate these functions leads to an approach for solving a more general class of nonlinear ordinary differential equations, with the potential for identifying other new functions that solve other integrals.

Dawson Function↗

Theoretical Prediction of Thermal Expansion Anisotropy for Y 2 Si 2 O 7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment

Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, development of new coating systems is hindered by the large design space and difficulty in predicting properties for these materials. Density Functional Theory (DFT) has successfully been used to model and predict some thermodynamic and thermo-mechanical properties of high-temperature ceramics for EBCs, although these calculations are challenging due to their high computational costs. In this work, we use machine learning to train a deep neural network potential (DNP) for Y 2 Si 2 O 7 , which is then applied to calculate thermodynamic and thermo-mechanical properties at near-DFT accuracy much faster and using less computational resources than DFT. We use this DNP to predict phonon-based thermodynamic properties of Y 2 Si 2 O 7 with good agreement to DFT and experiments. We also utilize the DNP to calculate the anisotropic, lattice direction-dependent coefficients of thermal expansion (CTEs) for Y 2 Si 2 O 7 . Molecular dynamics trajectories using the DNP correctly demonstrate accurate prediction of the anisotropy of the CTE in good agreement with diffraction experiments. In the future, this DNP could be applied to accelerate additional property calculations for Y 2 Si 2 O 7 compared to DFT or experiments.

rare earth silicates↗

Lignin valorization reshapes sustainable biomass refining

As the largest natural reservoir of aromatics, lignin offers significant potential for bioproduct manufacturing through advances in valorization technologies. However, the intrinsically complex structures of lignin pose significant challenges for its fractionization and downstream valorization. Overcoming challenges in lignin chemistry modification is crucial for achieving effective lignin valorization and establishing sustainable biorefinery industries. This review explores the potential of tailoring lignin reactivity to enable functional bioproduct manufacturing thereby contributing to profitable biorefining. The intrinsic characteristics of lignin are first summarized, highlighting their roles in both fractionization and valorization. The latest progress in lignin fractionation is then presented, emphasizing their potential to tailor lignin chemistry, reactivity, and processibility. Furthermore, advancements in lignin valorization are covered, recognizing that tailored lignin reactivity is key to defining bioproduct functionality. By examining these chemical mechanisms, this review sheds on the structure-function relationships between lignin and its derived products. To address the dilemma of lignin valorization and biorefineries, a promising synergistic biorefinery is proposed. This involves redesigning biomass fractionation strategies, tailoring lignin chemistry, and upgrading both carbohydrate and lignin streams across the entire biorefinery chain—from feedstock to application. Altogether, a deeper understanding of tailored lignin chemistry is crucial for decoding the reaction mechanisms in biomass processing. A synergistic biorefinery could harness lignin's intrinsic properties to improve product functionality and address key challenges, paving the way for cost-effective, sustainable biorefinery solutions.

09 BIOMASS FUELS↗

Structural Properties and Estimation of Delay Systems

Two areas in the theory of delay systems were studied: structural properties and their applications to feedback control, and optimal linear and nonlinear estimation. The concepts of controllability, stabilizability, observability, and detectability were investigated. The property of pointwise degeneracy of linear time-invariant delay systems is considered. Necessary and sufficient conditions for three dimensional linear systems to be made pointwise degenerate by delay feedback were obtained, while sufficient conditions for this to be possible are given for higher dimensional linear systems. These results were applied to obtain solvability conditions for the minimum time output zeroing control problem by delay feedback. A representation theorem is given for conditional moment functionals of general nonlinear stochastic delay systems, and stochastic differential equations are derived for conditional moment functionals satisfying certain smoothness properties.

Kwong, R. H. S.↗