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At least 631 records · Page 35

A Combined Density Functional Theory and Monte Carlo Investigation of the Competitive Adsorption of Atomic Oxygen and Chlorine to the Ni (111) Surface

Designing the next generation of corrosion resistant alloys will rely, in part, on developing a better understanding of how to favor the formation of protective surface oxide films in chemically aggressive environments. In this work, we examined the early stages of oxygen adsorption on Ni (111) in the presence of chloride, a known corrosive agent. The analysis was accomplished from first principles via the construction of a database of density functional theory (DFT) calculations which was then used to fit a cluster expansion model Hamiltonian. DFT calculations showed that the face centered cubic (fcc) sites were most stable for adsorption of both chloride and oxygen in agreement with the literature. Hence, only adsorption to the fcc sites was considered in the cluster expansion and the DFT database. The potential function was constructed with the aid of a genetic algorithm (GA) which helped with the selection of appropriate clusters from a candidate pool of figures. The potential function that was developed contained a total of 50 coupled (i.e. Cl-O) and non-coupled (i.e. Cl-Cl and O-O) clusters and was reasonably good at predicting DFT results with a leave-one-out cross validation score of 28.6 meV/site. The potential function was then used to perform a systematic and efficient calculation of the adsorption isotherms of oxygen and chloride at 300 K. It was observed that relatively large chloride chemical potentials were required to displace adsorbed oxygen. Furthermore, the chloride adsorption isotherms indicated a rapid shift between 0.6 ML and 1 ML. Here, this transition was explained by the need for a large chloride chemical potential to overcome the repulsive forces between the chloride adatoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Production of Cool Gas in Thermally Driven Outflows

Galactic outflows commonly contain multiphase gas, and its physical origin requires explanation. Using the Cholla Galactic OutfLow Simulations suite of high-resolution isolated galaxy models, we demonstrate the viability of rapid radiative cooling as a source of fast-moving ( v ~ 1000 km s -1 ), cool (10 4 K) gas observed in absorption-line studies of outflows around some star-forming galaxies. By varying the mass loading and geometry of the simulated winds, we identify a region of parameter space that leads to cool gas in outflows. In particular, when using an analytically motivated central feedback model, we find that cooling flows can be produced with reasonable mass-loading rates (${\dot{M}}_{\mathrm{wind}}/{\dot{M}}_{\mathrm{SFR}}\sim 0.5$), provided that the star formation rate surface density is high. When a more realistic clustered feedback model is applied, destruction of high-density clouds near the disk and interactions between different outflow regions indicate that lower mass-loading rates of the hot gas within the feedback region may still produce multiphase outflows. These results suggest an origin for fast-moving cool gas in outflows that does not rely on directly accelerating cool gas from the interstellar medium. Finally, these cooling flows may additionally provide an explanation for the multiphase gas ubiquitously observed in the halos of star-forming galaxies at low redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

Dependency of dynamical ejections of O stars on the masses of very young star clusters

Massive stars can be efficiently ejected from their birth star clusters through encounters with other massive stars. We study how the dynamical ejection fraction of O star systems varies with the masses of very young star clusters, M{sub ecl}, by means of direct N-body calculations. We include diverse initial conditions by varying the half-mass radius, initial mass segregation, initial binary fraction, and orbital parameters of the massive binaries. The results show robustly that the ejection fraction of O star systems exhibits a maximum at a cluster mass of 10{sup 3.5} M{sub ⊙} for all models, even though the number of ejected systems increases with cluster mass. We show that lower mass clusters (M{sub ecl}≈400 M{sub ⊙}) are the dominant sources for populating the Galactic field with O stars by dynamical ejections, considering the mass function of embedded clusters. About 15% (up to ≈38%, depending on the cluster models) of O stars of which a significant fraction are binaries, and which would have formed in a ≈10 Myr epoch of star formation in a distribution of embedded clusters, will be dynamically ejected to the field. Individual clusters may eject 100% of their original O star content. A large fraction of such O stars have velocities up to only 10 km s{sup −1}. Synthesising a young star cluster mass function, it follows, given the stellar-dynamical results presented here, that the observed fractions of field and runaway O stars, and the binary fractions among them, can be well understood theoretically if all O stars form in embedded clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗

The Atacama Cosmology Telescope: Mitigating the Impact of Extragalactic Foregrounds for the DR6 Cosmic Microwave Background Lensing Analysis

We investigate the impact and mitigation of extragalactic foregrounds for the cosmic microwave background (CMB) lensing power spectrum analysis of Atacama Cosmology Telescope (ACT) data release 6 (DR6) data. Two independent microwave sky simulations are used to test a range of mitigation strategies. We demonstrate that finding and then subtracting point sources, finding and then subtracting models of clusters, and using a profile bias-hardened lensing estimator together reduce the fractional biases to well below statistical uncertainties, with the inferred lensing amplitude, A lens , biased by less than 0.2σ. We also show that another method where a model for the cosmic infrared background (CIB) contribution is deprojected and high-frequency data from Planck is included has similar performance. Other frequency-cleaned options do not perform as well, either incurring a large noise cost or resulting in biased recovery of the lensing spectrum. In addition to these simulation-based tests, we also present null tests on the ACT DR6 data for sensitivity of our lensing spectrum estimation to differences in foreground levels between the two ACT frequencies used, while nulling the CMB lensing signal. These tests pass whether the nulling is performed at the map or bandpower level. The CIB-deprojected measurement performed on the DR6 data is consistent with our baseline measurement, implying that contamination from the CIB is unlikely to significantly bias the DR6 lensing spectrum. This collection of tests gives confidence that the ACT DR6 lensing measurements and cosmological constraints presented in companion papers to this work are robust to extragalactic foregrounds.

79 ASTRONOMY AND ASTROPHYSICS↗

Age and origin of IIE iron meteorites inferred from Hf-W chronology

Non-magmatic iron meteorites, including the IIE group, can provide important insights into the history of metal-silicate differentiation and collisions on planetesimals. To better constrain the evolution of metal segregation and impacts on the IIE parent body, W isotopic data are reported for 10 IIE iron meteorites and a metal vein from the Portales Valley H6 chondrite. In addition, Pt isotopic data were obtained to quantify cosmic ray-induced neutron capture effects on W isotopes. After correction for these effects, the IIE iron meteorites exhibit variable pre-exposure 182W compositions, translating into Hf-W model age clusters of ~4–5 million years (Ma), ~10 Ma, ~15 Ma, and ~27 Ma after CAI formation. These distinct 182 W clusters likely represent samples from several discrete metallic melt pools on the IIE parent asteroid. The earliest metal segregation event at ~4–5 Ma was likely facilitated by 26 Al decay as an internal heat source. By contrast, the younger Hf-W model ages may not be chronologically meaningful, and probably reflect the effects of secondary mixing and re-equilibration of metal and silicates, likely facilitated by impacts on the IIE parent body. Thus, contrary to prior work, the Hf-W systematics of IIE iron meteorites do not require a protracted history of metal-silicate separation on the IIE parent body. Instead the results of this study are fully consistent with a single partial metal-silicate differentiation event driven by endogenic heating at ~4–5 Ma, followed by one or multiple impact events causing mixing and re-equilibration of metal and silicates at a later stage. As a result, the exact timing of these impact event(s) remains poorly constrained, but they most likely occurred in the first few tens of Ma of Solar System history.

58 GEOSCIENCES↗

A spatially resolved spectral analysis of giant radio galaxies with MeerKAT

ABSTRACT In this study we report the spatially resolved, wideband spectral properties of three giant radio galaxies (GRGs) in the COSMOS field: MGTC J095959.63+024608.6, MGTC J100016.84+015133.0, and MGTC J100022.85+031520.4. One of these galaxies, MGTC J100022.85+031520.4, is reported here for the first time, with a projected linear size of 1.29 Mpc at a redshift of 0.1034. Unlike the other two, it is associated with a brightest cluster galaxy (BCG), making it one of the few GRGs known to inhabit cluster environments. We examine the spectral age distributions of the three GRGs using new MeerKAT UHF-band (544–1088 MHz) observations, and L-band (900–1670 MHz) data from the MeerKAT International GHz Tiered Extragalactic Exploration (MIGHTEE) survey. We test two models of spectral ageing, the Jaffe–Perola and Tribble models, using the Broadband Radio Astronomy Tools (brats) software, and find that they agree well with each other. We estimate the Tribble spectral age for MGTC J095959.63+024608.6 as 68 Myr, for MGTC J100016.84+015133.0 as 47 Myr, and for MGTC J100022.85+031520.4 as 67 Myr. We find significant disagreements between these spectral age estimates and the estimates of the dynamical ages of these GRGs, modelled in cluster and group environments. Our results highlight the need for additional processes that are not accounted for in either the dynamic age or the spectral age estimations.

Charlton, K. K. L. (ORCID:0000000229252047)↗

BL Herculis stars - Theoretical models for field variables

Type II Cepheids with periods between 1 and 3 days, commonly designated as Bl Herculis stars, have been modeled here with the aim of interpreting the wide variety of light curves observed among the field variables. Previously modeled globular cluster members are used as standard calibration objects. The major finding is that only a small range of luminosities is capable of generating a large variety of light curve types at a given period. For a mass of approximately 0.60 solar mass, the models are able to reproduce the observed mean luminosities, dispersion of mean luminosities, periods, light amplitudes, light asymmetries, and phases of secondary features in the light curves of known BL Her stars. It is possible that the metal-rich variables (which are found only in the field) have luminosities lower than those of most metal-poor variables. The present revised mass for BL Her, a metal-rich object, is not significantly different from the mean mass of the metal-poor variables.

Carson, R.↗

Reconstruction of Twist Torque in Main Parachute Risers

The reconstruction of twist torque in the Main Parachute Risers of the Capsule Parachute Assembly System (CPAS) has been successfully used to validate CPAS Model Memo conservative twist torque equations. Reconstruction of basic, one degree of freedom drop tests was used to create a functional process for the evaluation of more complex, rigid body simulation. The roll, pitch, and yaw of the body, the fly-out angles of the parachutes, and the relative location of the parachutes to the body are inputs to the torque simulation. The data collected by the Inertial Measurement Unit (IMU) was used to calculate the true torque. The simulation then used photogrammetric and IMU data as inputs into the Model Memo equations. The results were then compared to the true torque results to validate the Model Memo equations. The Model Memo parameters were based off of steel risers and the parameters will need to be re-evaluated for different materials. Photogrammetric data was found to be more accurate than the inertial data in accounting for the relative rotation between payload and cluster. The Model Memo equations were generally a good match and when not matching were generally conservative.

Day, Joshua D.↗

Search for a Metallicity Spread in the Multiple Population Large Magellanic Cloud Cluster NGC 1978

We report on the spread of [Fe/H] values in the massive Large Magellanic Cloud cluster NGC 1978, recently confirmed to harbor multiple populations of nearly the same age. We used accurate Strömgren photometry of carefully selected cluster red giant branch stars along with a high-dispersion spectroscopy-based calibration of the metallicity-sensitive index m{sub 1}. Once we accounted for the photometry quality, assessed from extensive artificial star tests to trace the photometric uncertainties as a function of the position of the cluster’s center as well as the stellar brightness, and those from the metallicity calibration, we found that NGC 1978 exhibits a small metallicity spread of 0.035 dex (±0.019–0.023), depending on whether stars with individual σ[Fe/H] ≤ 0.15 dex or those located in the cluster’s outer areas are considered. Such a spread in [Fe/H] is consistent with a cluster formation model with self-enrichment, if mass loss higher than 90% due to stellar evolutionary and galactic tidal effects is assumed. Nevertheless, scenarios in which the apparent [Fe/H] variation reflects CN abundance anomalies or less extreme mass-loss models with environmentally dependent self-enrichment should not be ruled out.

79 ASTRONOMY AND ASTROPHYSICS↗

Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning

This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments at the cost of Hartree–Fock computations. A MOB pairwise decomposition of the correlation part of the dipole moment is applied, and these pair dipole moments could be further regressed as a universal function of MOs. The dipole MOB features consist of the energy MOB features and their responses to electric fields. An interpretable and rotationally equivariant derivative kernel for Gaussian process regression (GPR) is introduced to learn the dipole moment more efficiently. The proposed problem setup, feature design, and ML algorithm are shown to provide highly accurate models for both dipole moments and energies on water and 14 small molecules. To demonstrate the ability of MOB-ML to function as generalized density-matrix functionals for molecular dipole moments and energies of organic molecules, we further apply the proposed MOB-ML approach to train and test the molecules from the QM9 dataset. The application of local scalable GPR with Gaussian mixture model unsupervised clustering GPR scales up MOB-ML to a large-data regime while retaining the prediction accuracy. In addition, compared with the literature results, MOB-ML provides the best test mean absolute errors of 4.21 mD and 0.045 kcal/mol for dipole moment and energy models, respectively, when training on 110 000 QM9 molecules. The excellent transferability of the resulting QM9 models is also illustrated by the accurate predictions for four different series of peptides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observation of N 15 + α resonant structures in F 19 using the thick target in inverse kinematics scattering method

The spectroscopy of F 19 is of interest for nuclear astrophysics and nuclear structure. In astrophysics, fluorine and the reactions producing and destroying it play a key role in constraining models of stars in different evolutionary stages, such as the asymptotic giant branch (AGB) stars, responsible of the production of about half of the elements heavier than Fe. In nuclear structure, F 19 has been subject to many investigations aiming at the identification of α and more exotic cluster structures. Also, its spectroscopy is very useful to constrain the nuclear properties of the 19 Ne mirror nucleus. Here in this work, we report on the measurement of the 15 N α elastic scattering using the thick target inverse kinematics approach, allowing us to span a very large fluorine excitation energy range (~6-10 MeV). The use of 15 N α scattering proves very useful to study α clustering in F 19 thanks to the likelihood for populating states with such a structure. Indeed, the R-matrix analysis of the measured differential cross sections shows the occurrence of many candidate α-cluster states of F 19 . It also calls for the redefinition of the spin-parity and widths of a number of F 19 states with respect to what reported in the literature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Computational study of the electrostatic potential and charges of multivalent ionic liquid molecules

The electrostatic interactions in ionic liquids (ILs) can be difficult to quantify, but this information is very valuable for improving intermolecular potentials for performing molecular-level simulations. Although polarizable forcefields can provide improved accuracy, the computational efficiency of fixed charge molecular models is often preferred for larger systems. Here, we propose a multi-scale screening approach for analyzing the charge scaling behavior and other electrostatic properties of ILs, which is more attainable than previous analysis methods that rely on the IL crystalline structures. Based on isolated molecules and small clusters, we study the electrostatic potential properties and charges of multivalent IL molecules using density-functional theory calculations and ab initio molecular dynamics simulations. The charges of the IL molecules are calculated and compared using several different charge estimation techniques. Although there are some differences among the estimated partial charges on the atoms, the total anion and cation charges are very similar. In conclusion, the charge scaling factors are substantial, and they are only slightly affected by the IL cluster size model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Early-type galaxy core phase densities

Early-type galaxies have projected central density brightness profile logarithmic slopes, γ', ranging from about 0 to 1. We show that γ' is strongly correlated, r = 0.83, with the coarse grain phase density of the galaxy core, Q {sub 0} ≡ ρ/σ{sup 3}. The luminosity-γ' correlation is much weaker, r = –0.51. Q {sub 0} also serves to separate the distribution of steep core profiles, γ' > 0.5, from shallow profiles, γ' < 0.3, although there are many galaxies of intermediate slope, at intermediate Q {sub 0}, in a volume-limited sample. The transition phase density separating the two profile types is approximately 0.003 M {sub ☉} pc{sup –3} km{sup –3} s{sup 3}, which is also where the relation between Q {sub 0} and core mass shows a change in slope, the rotation rate of the central part of the galaxy increases, and the ratio of the black hole to core mass increases. These relations are considered relative to the globular cluster inspiral core buildup and binary black hole core scouring mechanisms for core creation and evolution. Mass-enhanced globular cluster inspiral models have quantitative predictions that are supported by data, but no single model yet completely explains the correlations.

79 ASTRONOMY AND ASTROPHYSICS↗

Predicting neutron damage using TEM with in situ ion irradiation and computer modeling

We have constructed a computer model of irradiation defect production closely coordinated with TEM and in situ ion irradiation of Molybdenum at 80 degrees C over a range of dose, dose rate and foil thickness. We have reexamined our previous ion irradiation data to assign appropriate error and uncertainty based on more recent work. The spatially dependent cascade cluster dynamics model is updated with recent Molecular Dynamics results for cascades in Mo. After a careful assignment of both ion and neutron irradiation dose values in dpa, TEM data are compared for both ion and neutron irradiated Mo from the same source material. Using the computer model of defect formation and evolution based on the in situ ion irradiation of thin foils, the defect microstructure, consisting of densities and sizes of dislocation loops, is predicted for neutron irradiation of bulk material at 80 degrees C and compared with experiment. Reasonable agreement between model prediction and experimental data demonstrates a promising direction in understanding and predicting neutron damage using a closely coordinated program of in situ ion irradiation experiment and computer simulation.

42 ENGINEERING↗

THE CLUSTERING AND HALO MASSES OF STAR-FORMING GALAXIES AT z < 1

We present clustering measurements and halo masses of star-forming galaxies at 0.2 < z < 1.0. After excluding active galactic nuclei (AGNs), we construct a sample of 22,553 24 μm sources selected from 8.42 deg{sup 2} of the Spitzer MIPS AGN and Galaxy Evolution Survey of Boötes. Mid-infrared imaging allows us to observe galaxies with the highest star formation rates (SFRs), less biased by dust obscuration afflicting the optical bands. We find that the galaxies with the highest SFRs have optical colors that are redder than typical blue cloud galaxies, with many residing within the green valley. At z > 0.4 our sample is dominated by luminous infrared galaxies (LIRGs, L {sub TIR} > 10{sup 11} L {sub ☉}) and is composed entirely of LIRGs and ultraluminous infrared galaxies (ULIRGs, L {sub TIR} > 10{sup 12} L {sub ☉}) at z > 0.6. We observe weak clustering of r {sub 0} ≈ 3-6 h {sup –1} Mpc for almost all of our star-forming samples. We find that the clustering and halo mass depend on L {sub TIR} at all redshifts, where galaxies with higher L {sub TIR} (hence higher SFRs) have stronger clustering. Galaxies with the highest SFRs at each redshift typically reside within dark matter halos of M {sub halo} ≈ 10{sup 12.9} h {sup –1} M {sub ☉}. This is consistent with a transitional halo mass, above which star formation is largely truncated, although we cannot exclude that ULIRGs reside within higher mass halos. By modeling the clustering evolution of halos, we connect our star-forming galaxy samples to their local descendants. Most star-forming galaxies at z < 1.0 are the progenitors of L ≲ 2.5 L {sub *} blue galaxies in the local universe, but star-forming galaxies with the highest SFRs (L {sub TIR} ≳ 10{sup 11.7} L {sub ☉}) at 0.6 < z < 1.0 are the progenitors of early-type galaxies in denser group environments.

79 ASTRONOMY AND ASTROPHYSICS↗

COSMIC EMULATION: FAST PREDICTIONS FOR THE GALAXY POWER SPECTRUM

The halo occupation distribution (HOD) approach has proven to be an effective method for modeling galaxy clustering and bias. In this approach, galaxies of a given type are probabilistically assigned to individual halos in N-body simulations. In this paper, we present a fast emulator for predicting the fully nonlinear galaxy–galaxy auto and galaxy–dark matter cross power spectrum and correlation function over a range of freely specifiable HOD modeling parameters. The emulator is constructed using results from 100 HOD models run on a large ΛCDM N-body simulation, with Gaussian Process interpolation applied to a PCA-based representation of the galaxy power spectrum. The total error is currently ∼1% in the auto correlations and ∼2% in the cross correlations from z = 1 to z = 0, over the considered parameter range. We use the emulator to investigate the accuracy of various analytic prescriptions for the galaxy power spectrum, parametric dependencies in the HOD model, and the behavior of galaxy bias as a function of HOD parameters. Additionally, we obtain fully nonlinear predictions for tangential shear correlations induced by galaxy–galaxy lensing from our galaxy–dark matter cross power spectrum emulator. All emulation products are publicly available at http://www.hep.anl.gov/cosmology/CosmicEmu/emu.html.

79 ASTRONOMY AND ASTROPHYSICS↗

Dark energy survey year 3 results: cosmology from galaxy clustering and galaxy–galaxy lensing in harmonic space

We present the joint tomographic analysis of galaxy-galaxy lensing and galaxy clustering in harmonic space (HS), using galaxy catalogues from the first three years of observations by the Dark Energy Survey (DES Y3). We utilize the redMaGiC and MagLim catalogues as lens galaxies and the metacalibration catalogue as source galaxies. The measurements of angular power spectra are performed using the pseudo-$C_\ell$ method, and our theoretical modelling follows the fiducial analyses performed by DES Y3 in configuration space, accounting for galaxy bias, intrinsic alignments, magnification bias, shear magnification bias and photometric redshift uncertainties. We explore different approaches for scale cuts based on non-linear galaxy bias and baryonic effects contamination. Our fiducial covariance matrix is computed analytically, accounting for mask geometry in the Gaussian term, and including non-Gaussian contributions and super-sample covariance terms. To validate our HS pipelines and covariance matrix, we used a suite of 1800 log-normal simulations. We also perform a series of stress tests to gauge the robustness of our HS analysis. In the $\Lambda$CDM model, the clustering amplitude $S_8 =\sigma _8(\Omega _m/0.3)^{0.5}$ is constrained to $S_8 = 0.704\pm 0.029$ and $S_8 = 0.753\pm 0.024$ (68 per cent C.L.) for the redMaGiC and MagLim catalogues, respectively. For the wCDM, the dark energy equation of state is constrained to $w = -1.28 \pm 0.29$ and $w = -1.26^{+0.34}_{-0.27}$, for redMaGiC and MagLim catalogues, respectively. These results are compatible with the corresponding DES Y3 results in configuration space and pave the way for HS analyses using the DES Y6 data.

(cosmology:) cosmological parameters↗