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NASA NTRS1983

Pair production in superstrong magnetic fields

The production of electron-positron pairs by single photons in magnetic fields 10 to the twelth power G was investigated in detail for photon energies near threshold as well as for the asymptotic limit of high photon energy. The exact attenuation coefficient, which is derived and then evaluated numerically, is strongly influenced by the discrete energy states of the electron and positron. Near threshold, it exhibits a sawtooth pattern as a function of photon energy, and its value is significantly below that predicted by the asymptotic expression for the attenuation coefficient. The energy distributions of the created pair are computed numerically near threshold and analytic expressions are derived in the asymptotic limit. These results indicate that as field strength and photon energy increase, it becomes increasingly probable for the pair to divide the photon energy unequally. This effect, as well as the threshold behavior of the attenuation coefficient, could have important consequences for pulsar models.

Daugherty, J. K.↗

DOE OSTI2025

Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium Sulfate

Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are limited by short accessible time and length scales whereas classical force fields struggle with accuracy. Herein, we explore the structure and thermodynamics of complex monovalent-divalent ion pairs using Na 2 SO 4 (aq) as a case study by applying a machine learning interatomic potential (MLIP) trained on density functional theory (DFT) data. Our MLIP-based approach reproduces key bulk properties such as density and radial distribution functions of water. We provide the hydration structure of the sodium and sulfate ions in the 0.1–2 M concentration range and the one-dimensional and two-dimensional potentials of mean force for the sodium–sulfate ion pairing at the low concentration limit (0.1 M), which are inaccessible to DFT. At low concentrations, the sulfate ion is strongly solvated, leading to the stabilization of solvent-separated ion pairs over contact ion pairs. Minimum energy pathway analysis revealed that coordinating two sodium ions with a sulfate ion is a multistep process whereby the sodium ions coordinate to the sulfate ion sequentially. Finally, we demonstrate that MLIPs allow the study of solvated ions beyond simple monovalent pairs with DFT-level accuracy in their low concentration limit (0.1 M) via statistically converged properties from ns-long simulations.

anions↗

DOE OSTI2021

CJ15 global PDF analysis with new electroweak data from the STAR and SeaQuest experiments

We present updates to a recent CTEQ-Jefferson Lab (CJ) global analysis of parton distribution functions with a new set of electroweak data that provide unique access to quark flavor separation in the proton. In particular, recent W and Z boson measurements from the STAR experiment at RHIC put additional constraints on light quarks and antiquarks near the valence regime. The new measurement of the Drell-Yan lepton pair production ratio in p+p and p+d collisions by the SeaQuest experiment at Fermilab extends the large-x coverage of the previous E866 experiment and sheds new light on the light antiquarks distribution. In this report, the impact of these new data sets on parton distribution functions will be presented with emphasis given to the flavor asymmetry of the light antiquark sea at large values of the parton momentum x.

Park, Sanghwa↗

DOE OSTI2023

The DESI One-Percent survey: exploring the Halo Occupation Distribution of Emission Line Galaxies with AbacusSummit simulations

The One-Percent survey of the Dark Energy Spectroscopic Instrument collected ~ 270k emission line galaxies (ELGs) at 0.8 < z < 1.6. The high completeness of the sample allowed the clustering to be measured down to scales never probed before, 0.04 Mpc/h in rp for the projected 2-point correlation function (2PCF) and 0.17 Mpc/h in galaxy pair separation s for the 2PCF monopole and quadrupole. The most striking feature of the measurements is a strong signal at the smallest scales, below 0.2 Mpc/h in rp and 1 Mpc/h in s. We analyse these data in the halo occupation distribution framework. We consider different distributions for central galaxies, a standard power law for satellites with no condition on the presence of a central galaxy and explore several extensions of these models. For all considered models, the mean halo mass of the sample is found to be log10 $\langle$Mh$\rangle$ ~ 11.9. We obtain a satellite mean occupation function which agrees with physically motivated ELG models only if we introduce central-satellite conformity, meaning that the satellite occupation is conditioned by the presence of central galaxies of the same type. To achieve in addition a good modelling of the clustering between 0.1 and 1 Mpc/h in rp, we allow for ELG positioning outside of the halo virial radius and find 0.5% of ELGs residing in the outskirts of halos. Furthermore, the satellite velocity dispersion inside halos is found to be ~ 30% larger than that of the halo dark matter particles. These are the main findings of our work. Here we investigate assembly bias as a function of halo concentration, local density or local density anisotropies and observe no significant change in our results. We split the data sample in two redshift bins and report no significant evolution with redshift. Lastly, changing the cosmology in the modelling impacts only slightly our results.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1990

Magnetic field distribution in polar cap models of gamma-ray bursters

The high-energy spectral cutoffs are discussed as a function of angle predicted by magnetized polar cap models of gamma-ray bursters, in the presence of magnetic pair production and general relativistic effects. The effect of the photon escape beam shape on the relative probability of detection as a function of energy is calculated for a range of model parameters. These predictions are compared to the burster cutoff upper limits observed with SMM and are used to derive constraints on the detectable magnetic field strength distribution among bursters from future observations. A method for determining the intrinsic magnetic field distribution among gamma-ray bursting neutron stars is discussed.

Bagoly, Z.↗

DOE OSTI2025

SymbolFit: Automatic Parametric Modeling with Symbolic Regression

We introduce SymbolFit (API: https://github.com/hftsoi/symbolfit), a framework that automates parametric modeling by using symbolic regression to perform a machine-search for functions that fit the data while simultaneously providing uncertainty estimates in a single run. Traditionally, constructing a parametric model to accurately describe binned data has been a manual and iterative process, requiring an adequate functional form to be determined before the fit can be performed. The main challenge arises when the appropriate functional forms cannot be derived from first principles, especially when there is no underlying true closed-form function for the distribution. In this work, we develop a framework that automates and streamlines the process by utilizing symbolic regression, a machine learning technique that explores a vast space of candidate functions without requiring a predefined functional form because the functional form itself is treated as a trainable parameter, making the process far more efficient and effortless than traditional regression methods. We demonstrate the framework in high-energy physics experiments at the CERN Large Hadron Collider (LHC) using five real proton-proton collision datasets from new physics searches, including background modeling in resonance searches for high-mass dijet, trijet, paired-dijet, diphoton, and dimuon events. We show that our framework can flexibly and efficiently generate a wide range of candidate functions that fit a nontrivial distribution well using a simple fit configuration that varies only by random seed, and that the same fit configuration, which defines a vast function space, can also be applied to distributions of different shapes, whereas achieving a comparable result with traditional methods would have required extensive manual effort.

Tsoi, Ho Fung [Univ. of Pennsylvania, Philadelphia↗

DOE OSTI2023

CJ15 global PDF analysis with new electroweak data from the STAR and SeaQuest experiments

We present updates to a recent CTEQ-Jefferson Lab (CJ) global analysis of parton distribution functions with a new set of electroweak data that provide unique access to quark flavor separation in the proton. In particular, recent W W and Z Z boson measurements from the STAR experiment at RHIC put additional constraints on light quarks and antiquarks near the valence regime. The new measurement of the Drell-Yan lepton pair production ratio in p+p p + p and p+d p + d collisions by the SeaQuest experiment at Fermilab extends the large- x x coverage of the previous E866 experiment and sheds new light on the light antiquarks distribution. In this report, the impact of these new data sets on parton distribution functions will be presented with emphasis given to the flavor asymmetry of the light antiquark sea at large values of the parton momentum x x .

Park, Sanghwa↗

NASA NTRS2013

Multitemporal Cross-Calibration of the Terra MODIS and Landsat 7 ETM+ Reflective Solar Bands

In recent years, there has been a significant increase in the use of remotely sensed data to address global issues. With the open data policy, the data from the Moderate Resolution Imaging Spectroradiometer (MODIS) and Enhanced Thematic Mapper Plus (ETM+) sensors have become a critical component of numerous applications. These two sensors have been operational for more than a decade, providing a rich archive of multispectral imagery for analysis of mutitemporal remote sensing data. This paper focuses on evaluating the radiometric calibration agreement between MODIS and ETM+ using the near-simultaneous and cloud-free image pairs over an African pseudo-invariant calibration site, Libya 4. To account for the combined uncertainties in the top-of-atmosphere (TOA) reflectance due to surface and atmospheric bidirectional reflectance distribution function (BRDF), a semiempirical BRDF model was adopted to normalize the TOA reflectance to the same illumination and viewing geometry. In addition, the spectra from the Earth Observing-1 (EO-1) Hyperion were used to compute spectral corrections between the corresponding MODIS and ETM+ spectral bands. As EO-1 Hyperion scenes were not available for all MODIS and ETM+ data pairs, MODerate resolution atmospheric TRANsmission (MODTRAN) 5.0 simulations were also used to adjust for differences due to the presence or lack of absorption features in some of the bands. A MODIS split-window algorithm provides the atmospheric water vapor column abundance during the overpasses for the MODTRAN simulations. Additionally, the column atmospheric water vapor content during the overpass was retrieved using the MODIS precipitable water vapor product. After performing these adjustments, the radiometric cross-calibration of the two sensors was consistent to within 7%. Some drifts in the response of the bands are evident, with MODIS band 3 being the largest of about 6% over 10 years, a change that will be corrected in Collection 6 MODIS processing.

MODIS↗

DOE OSTI2022

NNLO constraints on proton PDFs from the SeaQuest and STAR experiments and other developments in the CTEQ-TEA global analysis

We review progress in the global QCD analysis by the CTEQ-TEA group since the publication of CT18 parton distribution functions (PDFs) in the proton. Specifically, we discuss comparisons of CT18 NNLO predictions with the LHC 13 TeV measurements as well as with the FNAL SeaQuest and BNL STAR data on lepton pair production. The specialized CT18X PDFs approximating saturation effects are compared with the CT18sx PDFs obtained using NLL/NLO small-$x$ resummation. Short summaries are presented for the special CT18 parton distributions with fitted charm and with lattice QCD inputs. A recent comparative analysis of the impact of deuteron nuclear effects on the parton distributions by the CTEQ-JLab and CTEQ-TEA groups is summarized.

Guzzi, Marco↗

DOE OSTI2021

NNLO constraints on proton PDFs from the SeaQuest and STAR experiments and other developments in the CTEQ-TEA global analysis

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Electronic structure and photophysics of a supermolecular iron complex having a long MLCT-state lifetime and panchromatic absorption

Exploiting earth-abundant iron-based metal complexes as high-performance photosensitizers demands long-lived electronically excited metal-to-ligand charge-transfer (MLCT) states, but these species suffer typically from femtosecond timescale charge-transfer (CT)-state quenching by low-lying nonreactive metal-centered (MC) states. Here, we engineer supermolecular Fe(II) chromophores based on the bis(tridentate-ligand)metal(II)-ethyne-(porphinato)zinc(II) conjugated framework, previously shown to give rise to highly delocalized low-lying 3 MLCT states for other Group VIII metal (Ru, Os) complexes. Electronic spectral, potentiometric, and ultrafast pump–probe transient dynamical data demonstrate that a combination of a strong σ-donating tridentate ligand and a (porphinato)zinc(II) moiety with low-lying π*-energy levels, sufficiently destabilize MC states and stabilize supermolecular MLCT states to realize Fe(II) complexes that express 3 MLCT state photophysics reminiscent of their heavy-metal analogs. The resulting Fe(II) chromophore archetype, FeNHCPZn, features a highly polarized CT state having a profoundly extended 3MLCT lifetime (160 ps), 3 MLCT phosphorescence, and ambient environment stability. Density functional and domain-based local pair natural orbital coupled cluster [DLPNO-CCSD(T)] theory reveal triplet-state wavefunction spatial distributions consistent with electronic spectroscopic and excited-state dynamical data, further underscoring the dramatic Fe metal-to-extended ligand CT character of electronically excited FeNHCPZn. This design further prompts intense panchromatic absorptivity via redistributing high-energy absorptive oscillator strength throughout the visible spectral domain, while maintaining a substantial excited-state oxidation potential for wide-ranging photochemistry––highlighted by the ability of FeNHCPZn to photoinject charges into a SnO 2 /FTO electrode in a dye-sensitized solar cell (DSSC) architecture. Concepts enumerated herein afford opportunities for replacing traditional rare-metal–based emitters for solar-energy conversion and photoluminescence applications.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Transverse energy-energy correlators in the color-glass condensate at the electron-ion collider

We investigate the transverse energy-energy correlators (TEEC) in the small- x regime at the upcoming Electron-Ion Collider (EIC). Focusing on the back-to-back production of electron-hadron pairs in both e p and e A collisions, we establish a factorization formula given in terms of the hard function, quark distributions, soft functions, and TEEC jet functions, where the gluon saturation effect is incorporated. Numerical results for TEEC in both e p and e A collisions are presented, together with the nuclear modification factor R A . Our analysis reveals that TEEC observables in deep inelastic scattering provide a valuable approach for probing gluon saturation phenomena. Our findings underscore the significance of measuring TEEC at the EIC, emphasizing its efficacy in advancing our understanding of gluon saturation and nuclear modifications in high-energy collisions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

NASA NTRS2003

A Concept for a High-Energy Gamma-ray Polarimeter

We present a concept for an imaging gamma-ray polarimeter operating from approx. 50 MeV to approx. 1 GeV. Such an instrument would be valuable for the study of high-energy pulsars, active galactic nuclei, supernova remnants, and gamma-ray bursts. The concept makes use of pixelized gas micro-well detectors, under development at Goddard Space Flight Center, to record the electron-positron tracks from pair-production events in a large gas volume. Pixelized micro-well detectors have the potential to form large-volume 3-D track imagers with approx. 100 micron (rms) position resolution at moderate cost. The combination of high spatial resolution and a continuous low-density gas medium permits many thousands of measurements per radiation length, allowing the particle tracks to be imaged accurately before multiple scattering masks their original directions. The polarization of the incoming radiation may then be determined from the azimuthal distribution of the electron-positron pairs. We have performed Geant4 simulations of these processes to estimate the polarization sensitivity as a function of instrument parameters and event selection criteria.

Bloser, P. F.↗

NASA NTRS2013

Analysis of Traffic Conflicts in a Mixed-Airspace Evaluation of Airborne Separation Assurance

A pair of human-in-the-loop simulation evaluations of a distributed air/ground separation assurance system have been conducted to investigate the function allocation between humans and automation systems as well as ground-based and airborne agents in the Next Generation Air Transportation System and beyond. This paper focuses on an analysis of certain critical conflicts observed between self-separating aircraft and ground-managed traffic in the same airspace. The principal cause of each conflict is identified and potential mitigations are discussed, such as: the sharing of trajectory intent information between the ground and the air; more cautious trajectory planning by the self-separating aircraft; and more equitable rules-of-the-road between the self-separating aircraft and ground-managed aircraft. This analysis will inform the ongoing design of an airborne separation assurance automation tool.

Lewis, Timothy A.↗

NASA NTRS2004

Force Density Function Relationships in 2-D Granular Media

An integral transform relationship is developed to convert between two important probability density functions (distributions) used in the study of contact forces in granular physics. Developing this transform has now made it possible to compare and relate various theoretical approaches with one another and with the experimental data despite the fact that one may predict the Cartesian probability density and another the force magnitude probability density. Also, the transforms identify which functional forms are relevant to describe the probability density observed in nature, and so the modified Bessel function of the second kind has been identified as the relevant form for the Cartesian probability density corresponding to exponential forms in the force magnitude distribution. Furthermore, it is shown that this transform pair supplies a sufficient mathematical framework to describe the evolution of the force magnitude distribution under shearing. Apart from the choice of several coefficients, whose evolution of values must be explained in the physics, this framework successfully reproduces the features of the distribution that are taken to be an indicator of jamming and unjamming in a granular packing. Key words. Granular Physics, Probability Density Functions, Fourier Transforms

Youngquist, Robert C.↗

DOE OSTI2020

ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature

We have performed ReaxFF molecular dynamics simulations of alkali metal–chlorine pairs in different water densities at supercritical temperature (700 K) to elucidate the structural and dynamical properties of the system. The radial distribution function and the angular distribution function explain the inter-ionic structural and orientational arrangements of atoms during the simulation. The coordination number of water molecules in the solvation shell of ions increases with an increase in the radius of ions. We find that the self-diffusion coefficient of metal ions increases with a decrease in density under supercritical conditions due to the formation of voids within the system. The hydrogen bond dynamics has been interpreted by the residence time distribution of various ions, which shows Li+ having the highest water retaining capability. The void distribution within the system has been analyzed by using the Voronoi polyhedra algorithm providing an estimation of void formation within the system at high temperatures. We observe the formation of salt clusters of Na+ and K+ at low densities due to the loss of dielectric constants of ions. The diffusion of ions gets altered dramatically due to the formation of voids and nucleation of ions in the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1979

A new theory of simple classical fluids

The paper presents a unified structural and thermodynamic theory of simple classical fluids in which the interactions between the particles can be represented by spherically symmetric pairwise potentials. Both the excess entropy and the gross features of the radial distribution function are determined mainly by excluded volume effects, which are in turn governed by a hard-core property intrinsic to any pair potential. The potential beyond this effective hard core is considered relatively weak and can be treated as a perturbation. It is also considered essential to sum all subclasses of diagrams to infinite order. The basic form of a diagrammatic scheme which allows both summation and the determination of the structure and excess entropy is presented, and a statement of universality is derived. The statement has been confirmed within the accuracy of present-day computer simulations, and a possible procedure for calculating both the structure and thermodynamics of every physically conceivable pair potential is presented.

Rosenfeld, Y.↗

NASA NTRS2015

Tropical Simultaneous Nadir Observations for IR Sounder Evaluation and Comparison

Simultaneous Nadir Observations (SNOs) contain thousands of pairs of observations taken within 8 km and 10 minutes. SNOs have been very useful for comparisons in polar conditions. But classic SNO pairing criteria have very low yield in the tropics, making these SNOs less useful for investigating instrument performance for hotter scenes or scenes with high contrast. We introduce a modified methodology, which finds pairs of matched spectra in a wider angular range but is restricted to the tropics. We illustrate this with AIRS and CrIS data. Insight into instrument differences is gained from statistical distributions of the residual differences between the matched pairs. A sample analysis compares AIRS and CrIS brightness temperature at 900 cm-1 as function of scene brightness temperature. The proposed method may be applicable to matchups of other sensors on different spacecraft.

AIRS↗