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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

SPT clusters with DES and HST weak lensing. I. Cluster lensing and Bayesian population modeling of multiwavelength cluster datasets

We present a Bayesian population modeling method to analyze the abundance of galaxy clusters identified by the South Pole Telescope (SPT) with a simultaneous mass calibration using weak gravitational lensing data from the Dark Energy Survey (DES) and the Hubble Space Telescope (HST). We discuss and validate the modeling choices with a particular focus on a robust, weak-lensing-based mass calibration using DES data. For the DES Year 3 data, we report a systematic uncertainty in weak-lensing mass calibration that increases from 1% at z = 0.25 to 10% at z = 0.95 , to which we add 2% in quadrature to account for uncertainties in the impact of baryonic effects. We implement an analysis pipeline that joins the cluster abundance likelihood with a multiobservable likelihood for the Sunyaev-Zel’dovich effect, optical richness, and weak-lensing measurements for each individual cluster. We validate that our analysis pipeline can recover unbiased cosmological constraints by analyzing mocks that closely resemble the cluster sample extracted from the SPT-SZ, SPTpol ECS, and SPTpol 500d surveys and the DES Year 3 and HST-39 weak-lensing datasets. This work represents a crucial prerequisite for the subsequent cosmological analysis of the real dataset.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

CRAGE-CRISPR facilitates rapid activation of secondary metabolite biosynthetic gene clusters in bacteria

With the advent of genome sequencing and mining technologies, secondary metabolite biosynthetic gene clusters (BGCs) within bacterial genomes are becoming easier to predict. For subsequent BGC characterization, clustered regularly interspaced short palindromic repeats (CRISPR) has contributed to knocking out target genes and/or modulating their expression; however, CRISPR is limited to strains for which robust genetic tools are available. Here we present a strategy that combines CRISPR with chassis-independent recombinase-assisted genome engineering (CRAGE), which enables CRISPR systems in diverse bacteria. To demonstrate CRAGE-CRISPR, we select 10 polyketide/non-ribosomal peptide BGCs in Photorhabdus luminescens as models and create their deletion and activation mutants. Subsequent loss- and gain-of-function studies confirm 22 secondary metabolites associated with the BGCs, including a metabolite from a previously uncharacterized BGC. These results demonstrate that the CRAGE-CRISPR system is a simple yet powerful approach to rapidly perturb expression of defined BGCs and to profile genotype-phenotype relationships in bacteria.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2002

Functional Groups Based on Leaf Physiology: Are they Spatially and Temporally Robust?

The functional grouping hypothesis, which suggests that complexity in function can be simplified by grouping species with similar responses, was tested in the Florida scrub habitat. Functional groups were identified based on how species in fire maintained FL scrub function in terms of carbon, water and nitrogen dynamics. The suite of physiologic parameters measured to determine function included both instantaneous gas exchange measurements obtained from photosynthetic light response curves and integrated measures of function. Using cluster analysis, five distinct physiologically-based functional groups were identified. Using non-parametric multivariate analyses, it was determined that these five groupings were not altered by plot differences or by the three different management regimes; prescribed burn, mechanically treated and burn, and fire-suppressed. The physiological groupings also remained robust between the two years 1999 and 2000. In order for these groupings to be of use for scaling ecosystem processes, there needs to be an easy-to-measure morphological indicator of function. Life form classifications were able to depict the physiological groupings more adequately than either specific leaf area or leaf thickness. THe ability of life forms to depict the groupings was improved by separating the parasitic Ximenia americana from the shrub category.

Foster, Tammy E.↗
DOE OSTI2021

Brought to Light. I. Quantification of Disk Substructure in Dwarf Early-type Galaxies

Dwarf early-type galaxies (ETGs) display a rich diversity in their photometric, structural, and dynamical properties. In this work, we address their structural complexity by studying with deep imaging a sample of nine dwarf ETGs from the Virgo galaxy cluster, characterized by having faint disk features such as bars and spiral arms, that lie mostly hidden within the bright diffuse light of the galaxies. We present a new, robust method that aims to identify and extract the disk substructure embedded in these dwarf ETGs. The method consists in an iterative procedure that gradually separates a galaxy image into two components: the bright, dominant, diffuse component, and the much fainter, underlying disk component. By applying it to the dwarf ETG sample, we quantify their disk substructure and find that its relative contribution to the total galaxy light ranges between 2.2% and 6.4% within two effective radii. We test the reliability of the method, and prove that it is accurate in recovering the disk substructure we introduce in mock galaxy images, even at low disk-to-total light fractions of a few percent. As a potential application of the method, we perform a Fourier analysis on the extracted disk substructures and measure the orientation, length, and strength of the bars, as well as the pitch angle and strength of the spiral arms. We also briefly discuss a scenario based on the numerical simulations presented in our companion paper, Brought to Light II: Smith et al., in which we investigate the origins of the substructure in such dwarf systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Dark matter haloes in the multicomponent model. III. From dwarfs to galaxy clusters

A possibility of DM being multicomponent has a strong implication on resolving decades-long known cosmological problems on small scale. In addition to elastic scattering, the model allows for inelastic interactions, which can be characterized by a ‘velocity kick’ parameter. The simplest 2cDM model with cross-section 0.01 ≲ σ/m < 1cm 2 g -1 and the kick velocity V k ≃100kms -1 have been shown to robustly resolve the missing satellites, core-cusp, and too-big-to-fail problems in N-body cosmological simulations tested on Milky Way (MW)-like haloes of a virial mass ~5 × 10 11 M ⊙ (Papers I & II). With the aim of further constraining the parameter space available for the 2cDM model, we extend our analysis to dwarf and galaxy cluster haloes with their virial mass of ~10 7 -10 8 and ~10 13 -10 14 M ⊙ ⁠, respectively. We find that σ 0 /m ≳ 0.1 cm 2 g -1 is preferentially disfavoured for both dwarfs and galaxy cluster haloes in comparison with observations, while σ 0 /m = 0.001 cm 2 g -1 causes little perceptible difference from that of the CDM counterpart for most of the cross-section’s velocity dependence studied in this work. Our main result is that within the reasonable set of parameters, the 2cDM model can successfully explain the observational trends seen in dwarf galaxy and galaxy cluster haloes, and the model leaves us an open window for other possible alternative DM models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks

Access to metal-organic frameworks (MOFs) with enhanced mechanical stability is key to their successful deployment in practical applications. However, the high porosity of the material often affects mechanical stability. In this article, to achieve highly porous MOFs with enhanced mechanical stability, we explored the merged-net approach where two relatively fragile frameworks were merged into a robust MOF structure. We demonstrate the effectiveness of this approach by computationally evaluating mechanical properties of sph-MOFs with varying lengths of linkers. Prominently, we pinpoint the significance of triangular rigidity on the robustness of large-pore MOFs and, subsequently, designed and synthesized a rare earth (RE)-based RE-sph-MOF-5 by the reticulation of hexanuclear RE clusters, tritopic linkers, and unprecedentedly large planar hexatopic linkers containing 19 phenyl rings. The mechanical properties of sph-MOFs were characterized and quantified using amplitude-frequency modulation (AM-FM) bimodal atomic force microscopy (AFM) analyses. Markedly, the mesoporous RE-sph-MOF-5 expresses high mechanical stability despite its large mesoporous cavities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Precise transcript targeting by CRISPR-Csm complexes

Robust and precise transcript targeting in mammalian cells remains a difficult challenge using existing approaches due to inefficiency, imprecision and subcellular compartmentalization. Here we show that the clustered regularly interspaced short palindromic repeats (CRISPR)-Csm complex, a multiprotein effector from type III CRISPR immune systems in prokaryotes, provides surgical RNA ablation of both nuclear and cytoplasmic transcripts. As part of the most widely occurring CRISPR adaptive immune pathway, CRISPR-Csm uses a programmable RNA-guided mechanism to find and degrade target RNA molecules without inducing indiscriminate trans-cleavage of cellular RNAs, giving it an important advantage over the CRISPR-Cas13 family of enzymes. Using single-vector delivery of the Streptococcus thermophilus Csm complex, we observe high-efficiency RNA knockdown (90–99%) and minimal off-target effects in human cells, outperforming existing technologies including short hairpin RNA- and Cas13-mediated knockdown. We also find that catalytically inactivated Csm achieves specific and durable RNA binding, a property we harness for live-cell RNA imaging. These results establish the feasibility and efficacy of multiprotein CRISPR-Cas effector complexes as RNA-targeting tools in eukaryotes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Systems biology predicts that fibrosis in tuberculous granulomas may arise through macrophage-to-myofibroblast transformation

Mycobacterium tuberculosis (Mtb) infection causes tuberculosis (TB), a disease characterized by development of granulomas. Granulomas consist of activated immune cells that cluster together to limit bacterial growth and restrict dissemination. Control of the TB epidemic has been limited by lengthy drug regimens, antibiotic resistance, and lack of a robustly efficacious vaccine. Fibrosis commonly occurs during treatment and is associated with both positive and negative disease outcomes in TB but little is known about the processes that initiate fibrosis in granulomas. Human and nonhuman primate granulomas undergoing fibrosis can have spindle-shaped macrophages with fibroblast-like morphologies suggesting a relationship between macrophages, fibroblasts, and granuloma fibrosis. This relationship has been difficult to investigate because of the limited availability of human pathology samples, the time scale involved in human TB, and overlap between fibroblast and myeloid cell markers in tissues. To better understand the origins of fibrosis in TB, we used a computational model of TB granuloma biology to identify factors that drive fibrosis over the course of local disease progression. We validated the model with granulomas from nonhuman primates to delineate myeloid cells and lung-resident fibroblasts. Our results suggest that peripheral granuloma fibrosis, which is commonly observed, can arise through macrophage-to-myofibroblast transformation (MMT). Further, we hypothesize that MMT is induced in M1 macrophages through a sequential combination of inflammatory and anti-inflammatory signaling in granuloma macrophages. We predict that MMT may be a mechanism underlying granuloma-associated fibrosis and warrants further investigation into myeloid cells as drivers of fibrotic disease.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

The Efficiency of Magnetic Field Amplification at Shocks by Turbulence

Turbulent dynamo field amplification has often been invoked to explain the strong field strengths in thin rims in supernova shocks (approx.100 micrograms) and in radio relics in galaxy clusters (approx. micrograms). We present high-resolution magnetohydrodynamic simulations of the interaction between pre-shock turbulence, clumping and shocks, to quantify the conditions under which turbulent dynamo amplification can be significant. We demonstrate numerically converged field amplification which scales with Alfven Mach number, B/B0 varies as MA, up to MA approx.150.This implies that the post-shock field strength is relatively independent of the seed field. Amplification is dominated by compression at low MA, and stretching (turbulent amplification) at high MA. For high MA, the B-field grows exponentially and saturates at equipartition with turbulence, while the vorticity jumps sharply at the shock and subsequently decays; the resulting field is orientated predominately along the shock normal (an effect only apparent in 3D and not 2D). This agrees with the radial field bias seen in supernova remnants. By contrast, for low MA, field amplification is mostly compressional, relatively modest, and results in a predominantly perpendicular field. The latter is consistent with the polarization seen in radio relics. Our results are relatively robust to the assumed level of gas clumping. Our results imply that the turbulent dynamo may be important for supernovae, but is only consistent with the field strength, and not geometry, for cluster radio relics. For the latter, this implies strong pre-existing B-fields in the ambient cluster outskirts.

lementary particles – magnetic fields – radiat↗
DOE OSTI2026

Weak Lensing Mass Calibration of the ACT DR5 Galaxy Clusters with the DES Year 3 Weak Lensing Data

We use weak gravitational lensing measurements from Year 3 Dark Energy Survey data to calibrate the masses of 443 galaxy clusters selected via the Sunyaev-Zel'dovich effect from Atacama Cosmology Telescope Data Release 5 maps of the cosmic microwave background. We incorporate redshift and SZ measurements for individual clusters into a hierarchical model for the stacked lensing signals and perform Bayesian analyses to constrain the hydrostatic mass bias of the clusters. Our treatment of systematic uncertainties includes a prescription for measuring and accounting for the weak lensing boost factor, consideration of a miscentering effect, as well as marginalization over uncertainties in the source galaxy photometric redshift distributions and shear calibration. The resultant constraints on the normalization of the mass-observable relation have a precision of approximately 7%, with the mean WL halo mass of M $_{500c}$ = 5.4 × 10$^{14}$ M $_{⊙}$. We measure the bias between the true cluster mass and the mass estimated from the SZ signal based on an X-ray-calibrated scaling relation assuming hydrostatic equilibrium, to be 1 - b = 0.74$^{+0.06}$ $_{-0.05}$ over the full sample. When splitting the clusters into high (z = 0.43-0.70) and low (z = 0.15-0.43) redshift bins, we measure 1 - b = 0.58$^{+0.06}$ $_{-0.05}$ and 0.81$^{+0.08}$ $_{-0.06}$, respectively. When introducing additional freedom in redshift and mass to the hydrostatic bias model, we find that 1 - b decreases with redshift (with the power law of -1.8$^{+0.5}$ $_{-0.6}$, 99.95% confidence), consistent with findings from other recent studies, while we do not find any significant trend in mass. We also demonstrate that our result is robust against various systematics such as a scale cut, priors on baryonic and miscentering parameters, and degree of scatter in mass-observable relation. The weak-lensing mass calibration presented in this study will be a useful tool for using the ACT clusters as probes of astrophysics, and as a step towards using their abundance as a cosmological probe.

Shin, T. [Carnegie Mellon U.] (ORCID:0000000263895↗
DOE OSTI2022

A quantum processor based on coherent transport of entangled atom arrays

The ability to engineer parallel, programmable operations between desired qubits within a quantum processor is key for building scalable quantum information systems. In most state-of-the-art approaches, qubits interact locally, constrained by the connectivity associated with their fixed spatial layout. Here we demonstrate a quantum processor with dynamic, non-local connectivity, in which entangled qubits are coherently transported in a highly parallel manner across two spatial dimensions, between layers of single- and two-qubit operations. Our approach makes use of neutral atom arrays trapped and transported by optical tweezers; hyperfine states are used for robust quantum information storage, and excitation into Rydberg states is used for entanglement generation. We use this architecture to realize programmable generation of entangled graph states, such as cluster states and a seven-qubit Steane code state. Furthermore, we shuttle entangled ancilla arrays to realize a surface code state with thirteen data and six ancillary qubits and a toric code state on a torus with sixteen data and eight ancillary qubits. Finally, we use this architecture to realize a hybrid analogue–digital evolution and use it for measuring entanglement entropy in quantum simulations, experimentally observing non-monotonic entanglement dynamics associated with quantum many-body scars. Realizing a long-standing goal, these results provide a route towards scalable quantum processing and enable applications ranging from simulation to metrology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dark Energy Survey Year 3 Results: Galaxy mock catalogs for BAO analysis

The calibration and validation of scientific analysis in simulations is a fundamental tool to ensure unbiased and robust results in observational cosmology. In particular, mock galaxy catalogs are a crucial resource to achieve these goals in the measurement of baryon acoustic oscillation (BAO) in the clustering of galaxies. Here we present a set of 1952 galaxy mock catalogs designed to mimic the Dark Energy Survey Year 3 BAO sample over its full photometric redshift range 0.6 < zphoto < 1.1. The mocks are based upon 488 ICE-COLA fast N-body simulations of full-sky light cones and were created by populating halos with galaxies, using a hybrid halo occupation distribution – halo abundance matching model. This model has ten free parameters, which were determined, for the first time, using an automatic likelihood minimization procedure. We also introduced a novel technique to assign photometric redshift for simulated galaxies, following a two-dimensional probability distribution with VIMOS Public Extragalactic Redshift Survey data. The calibration was designed to match the observed abundance of galaxies as a function of photometric redshift, the distribution of photometric redshift errors, and the clustering amplitude on scales smaller than those used for BAO measurements. An exhaustive analysis was done to ensure that the mocks reproduce the input properties. Finally, mocks were tested by comparing the angular correlation function w(θ), angular power spectrum Cℓ, and projected clustering ξp(r⊥) to theoretical predictions and data. The impact of volume replication in the estimate of the covariance is also investigated. The success in accurately reproducing the photometric redshift uncertainties and the galaxy clustering as a function of redshift render this mock creation pipeline as a benchmark for future analyses of photometric galaxy surveys.Key words: catalogs / large-scale structure of Universe / galaxies: distances and redshifts / Galaxy: halo / methods: numerical

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

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↗
DOE OSTI2024

Precise Modulation of CO 2 Sorption in Ti 8 Ce 2 –Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility

Investigating the structure-property correlation in porous materials is a fundamental and consistent focus in various scientific domains, especially within sorption research. Metal oxide clusters with capping ligands, characterized by intrinsic cavities formed through specific solid-state packing, demonstrate significant potential as versatile platforms for sorption investigations due to their precisely tunable atomic structures and inherent long-range order. This study presents a series of Ti 8 Ce 2 -oxo clusters with subtle variations in coordinated linkers and explores their sorption behavior. Notably, Ti 8 Ce 2 -BA (BA denotes benzoic acid) manifests a distinctive two-step profile during CO 2 adsorption, accompanied by a hysteresis loop. This observation marks a new instance within the metal oxide cluster field. Of intrigue, the presence of unsaturated Ce(IV) sites was found to be correlated with the stepped sorption property. Moreover, the introduction of an electrophilic fluorine atom, positioned ortho or para to the benzoic acid, facilitated precise control over gate pressure and stepped sorption quantities. Advanced in-situ techniques systematically unraveled the underlying mechanism behind this unique sorption behavior. The findings elucidate that robust Lewis base-acid interactions are established between CO 2 molecules and Ce ions, consequently altering the conformation of coordinated linkers. Conversely, the F atoms primarily contribute to gate pressure variation by influencing the Lewis acidity of the Ce sites. This research advances the understanding in fabricating metal-oxo clusters with structural flexibility and provides profound insights into their host-guest interaction motifs. Furthermore, these insights hold substantial promise across diverse fields and offer valuable guidance for future adsorbent designs grounded in fundamental theories of structure-property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dark Energy Survey Year 3 Results: Multi-Probe Modeling Strategy and Validation

This paper details the modeling pipeline and validates the baseline analysis choices of the DES Year 3 joint analysis of galaxy clustering and weak lensing (a so-called "3$\times$2pt" analysis). These analysis choices include the specific combination of cosmological probes, priors on cosmological and systematics parameters, model parameterizations for systematic effects and related approximations, and angular scales where the model assumptions are validated. We run a large number of simulated likelihood analyses using synthetic data vectors to test the robustness of our baseline analysis. We demonstrate that the DES Year 3 modeling pipeline, including the calibrated scale cuts, is sufficiently accurate relative to the constraining power of the DES Year 3 analyses. Our systematics mitigation strategy accounts for astrophysical systematics, such as galaxy bias, intrinsic alignments, source and lens magnification, baryonic effects, and source clustering, as well as for uncertainties in modeling the matter power spectrum, reduced shear, and estimator effects. We further demonstrate excellent agreement between two independently-developed modeling pipelines, and thus rule out any residual uncertainties due to the numerical implementation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Multi-probe analysis of the galaxy cluster CL J1226.9+3332: Hydrostatic mass and hydrostatic-to-lensing bias

The precise estimation of the mass of galaxy clusters is a major issue for cosmology. Large galaxy cluster surveys rely on scaling laws that relate cluster observables to their masses. From the high-resolution observations of ~45 galaxy clusters with the NIKA2 and XMM-Newton instruments, the NIKA2 Sunyaev-Zel’dovich Large Program should provide an accurate scaling relation between the thermal Sunyaev-Zel’dovich effect and the hydrostatic mass. In this paper we present an exhaustive analysis of the hydrostatic mass of the well-known galaxy cluster CL J1226.9+3332, the highest-redshift cluster in the NIKA2 Sunyaev-Zel’dovich Large Program at z = 0.89. We combined the NIKA2 observations with thermal Sunyaev-Zel’dovich data from the NIKA, Bolocam, and MUSTANG instruments and XMM-Newton X-ray observations, and tested the impact of the systematic effects on the mass reconstruction. We conclude that slight differences in the shape of the mass profile can be crucial when defining the integrated mass at R 500 , which demonstrates the importance of the modelling in the mass determination. We prove the robustness of our hydrostatic mass estimates by showing the agreement with all the results found in the literature. Another key factor for cosmology is the bias of the masses estimated assuming the hydrostatic equilibrium hypothesis. Based on the lensing convergence maps from the Cluster Lensing And Supernova survey with Hubble (CLASH) data, we obtain the lensing mass estimate for CL J1226.9+3332. From this we are able to measure the hydrostatic-to-lensing mass bias for this cluster, which spans from 1–b HSE/lens ~0.7 to 1, presenting the impact of data sets and mass reconstruction models on the bias.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

BeyondPlanck: XII. Cosmological parameter constraints with end-to-end error propagation

We present cosmological parameter constraints estimated using the Bayesian BEYONDPLANCK analysis framework. This method supports seamless end-to-end error propagation from raw time-ordered data onto final cosmological parameters. As a first demonstration of the method, we analyzed time-ordered Planck LFI observations, combined with selected external data (WMAP 33–61 GHz, Planck HFI DR4 353 and 857 GHz, and Haslam 408 MHz) in the form of pixelized maps that are used to break critical astrophysical degeneracies. Overall, all the results are generally in good agreement with previously reported values from Planck 2018 and WMAP, with the largest relative difference for any parameter amounting about 1σ when considering only temperature multipoles between 30 ≤ ℓ ≤ 600. In cases where there are differences, we note that the BEYONDPLANCK results are generally slightly closer to the high-ℓ HFI-dominated Planck 2018 results than previous analyses, suggesting slightly less tension between low and high multipoles. Using low-ℓ polarization information from LFI and WMAP, we find a best-fit value of τ = 0.066 ± 0.013, which is higher than the low value of τ = 0.052 ± 0.008 derived from Planck 2018 and slightly lower than the value of 0.069 ± 0.011 derived from the joint analysis of official LFI and WMAP products. Most importantly, however, we find that the uncertainty derived in the BEYONDPLANCK processing is about 30 % greater than when analyzing the official products, after taking into account the different sky coverage. We argue that this uncertainty is due to a marginalization over a more complete model of instrumental and astrophysical parameters, which results in more reliable and more rigorously defined uncertainties. We find that about 2000 Monte Carlo samples are required to achieve a robust convergence for a low-resolution cosmic microwave background (CMB) covariance matrix with 225 independent modes, and producing these samples takes about eight weeks on a modest computing cluster with 256 cores.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Computational studies of structural, energetic, and electronic properties of pure Pt and Mo and mixed Pt/Mo clusters: Comparative analysis of characteristics and trends

The added technological potential of bimetallic clusters and nanoparticles, as compared to their pure (i.e., one-component) counterparts, stems from the ability to further fine-tune their properties and, consequently, functionalities through a simultaneous use of the “knobs” of size and composition. The practical realization of this potential can be greatly advanced by the knowledge of the correlations and relationships between the various characteristics of bimetallic nanosystems on the one hand and those of their pure counterparts as well as pure constituent components on the other hand. Here, in this study, we present results of a density functional theory based study of pure Pt n and Mo n clusters aimed at revisiting and exploring further their structural, electronic, and energetic properties. These are then used as a basis for analysis and characterization of the results of calculations on two-component Pt n-m Mo m clusters. The analysis also includes establishing relationships between the properties of the Pt n-m Mo m clusters and those of their Pt n-m and Mo m components. One of the particularly intriguing findings suggested by the calculated data is a linear dependence of the average binding energy per atom in sets of Pt n-m Mo m clusters that have the same fixed number m of Mo atoms and different number n-m of Pt atoms on the fractional content (n-m)/n of Pt atoms. We derive an analytical model that establishes the fundamental basis for this linearity and expresses its parameters—the m-dependent slope and intercept—in terms of characteristic properties of the constituent components, such as the average binding energy per atom of Mo m and the average per-atom adsorption energy of the Pt atoms on Mo m . The conditions of validity and degree of robustness of this model and of the linear relationship predicted by it are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗