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DOE OSTI2025

Dynamical dark energy in light of the DESI DR2 baryonic acoustic oscillations measurements

Understanding whether cosmic acceleration arises from a cosmological constant or a dynamical component is a central goal of cosmology, and the Dark Energy Spectroscopic Instrument (DESI) enables stringent tests with high-precision distance measurements. Here we analyse measurements of baryon acoustic oscillations in DESI Data Release 1 and Data Release 2 and consider type Ia supernovae and a distance prior for the cosmic microwave background. With the larger statistical power and wider redshift coverage of Data Release 2, the preference for dynamical dark energy does not diminish relative to Data Release 1. Using both a shape-function reconstruction and non-parametric approaches with a Horndeski-motivated correlation prior, we find that the equation of state for dark energy w(z) varies with redshift. Baryon acoustic oscillation data alone yield modest constraints, but in combination with independent supernova compilations and the prior for the cosmic microwave background, they strengthen the evidence for dynamics. A Bayesian comparison of models shows moderate support for departures from Λ cold dark matter (ΛCDM) when several degrees of freedom in w(z) are allowed, corresponding to ~3σ tension with ΛCDM (and higher for some datasets). Despite methodological differences, our results are consistent with companion DESI papers, underscoring the complementarity of the approaches. Possible systematics remain under study; forthcoming DESI, Euclid and next-generation cosmic microwave background data will provide decisive tests.

cosmology↗
DOE OSTI2025

Dynamical dark energy in light of the DESI DR2 baryonic acoustic oscillations measurements

Understanding whether cosmic acceleration arises from a cosmological constant or a dynamical component is a central goal of cosmology, and the Dark Energy Spectroscopic Instrument (DESI) enables stringent tests with high-precision distance measurements. Here we analyse measurements of baryon acoustic oscillations in DESI Data Release 1 and Data Release 2 and consider type Ia supernovae and a distance prior for the cosmic microwave background. With the larger statistical power and wider redshift coverage of Data Release 2, the preference for dynamical dark energy does not diminish relative to Data Release 1. Using both a shape-function reconstruction and non-parametric approaches with a Horndeski-motivated correlation prior, we find that the equation of state for dark energy w(z) varies with redshift. Baryon acoustic oscillation data alone yield modest constraints, but in combination with independent supernova compilations and the prior for the cosmic microwave background, they strengthen the evidence for dynamics. A Bayesian comparison of models shows moderate support for departures from Λ cold dark matter (ΛCDM) when several degrees of freedom in w(z) are allowed, corresponding to ~3σ tension with ΛCDM (and higher for some datasets). Despite methodological differences, our results are consistent with companion DESI papers, underscoring the complementarity of the approaches. Possible systematics remain under study; forthcoming DESI, Euclid and next-generation cosmic microwave background data will provide decisive tests.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Hints of primordial magnetic fields at recombination and implications for the Hubble tension

Primordial Magnetic Fields (PMFs), long studied as relics of the early Universe, accelerate recombination and have been proposed as a way to relieve the Hubble tension. However, previous studies relied on simplified toy models. Here, in this study, we use recent evaluations of recombination with PMFs, incorporating full magnetohydrodynamic (MHD) simulations and detailed Lyman-alpha radiative transfer, to test PMF-enhanced recombination (bΛCDM) against observational data from the cosmic microwave background (CMB), baryon acoustic oscillations (BAO), and Type Ia supernovae (SN). Focusing on non-helical PMFs with a Batchelor spectrum, we find a preference for presentday total field strengths of approximately 5-10 pico-Gauss. Depending on the dataset combination, this preference ranges from mild (∼ 1.8σ with Planck + DESI) to moderate (∼ 3σ with Planck + DESI + SH0ES-calibrated SN) significance. The bΛCDM has Planck + DESI χ 2 values equal to or better than ΛCDM while predicting a higher Hubble constant. Future high-resolution CMB temperature and polarization measurements will be crucial for confirming or further constraining PMFs at recombination. Field strengths of 5-10 pico-Gauss align closely with those required for cluster magnetic fields to originate entirely from primordial sources, without the need for additional dynamo amplification.

Jedamzik, Karsten [Centre National de la Recherche↗
DOE OSTI2026

Accurate determination of chemical abundances near a supermassive black hole

The metal abundances in galactic nuclei carry key information on the history of star formation and mass transfer in central regions of galaxies. X-ray fluorescence analysis is a unique tool to reliably measure the abundances of various elements via simple physics. Here we present a new observation of the active nucleus in the Circinus galaxy with the XRISM satellite at unprecedented X-ray energy resolution. The fluorescent iron Kα line profile modified by Compton scattering indicates that the material responsible for its emission is cold and metal rich and is located ≳0.024 pc from the supermassive black hole, consistent with the dusty torus region. The abundance pattern derived from comparing fluorescent line intensities of different metals shows subsolar ratios of argon- and calcium-to-iron and a supersolar ratio of nickel-to-iron. This abundance pattern is best produced by a combination in number fraction of 92$^{+2}_{–4}$% core-collapse supernovae from progenitor stars less massive than 20$^{+3}_{–2}$ M ⊙ and 8$^{+4}_{–2}$% type Ia supernovae. This suggests that gas feeding the supermassive black hole was enriched by recent core-collapse supernovae. Our findings imply that in metal-rich environments stars more massive than about 20 M ⊙ directly collapse into black holes or make faint supernovae without ejecting heavy metals into the space.

Astronomy and AstroPhysics↗
DOE OSTI2025

Enzyme-mediated aminoglycoside resistance without target mimicry

Abstract The primary mode of resistance to aminoglycoside antibiotics is through chemical modification catalyzed by aminoglycoside-modifying enzymes. Numerous structural studies of these enzymes have invariably shown that they bind aminoglycosides in the same lowest-energy conformation as the intended target for these antibiotics, the A site of the bacterial ribosome. Presumably, the binding mode mimicry enables these enzymes to compete successfully with the target, thus conferring effective resistance. Here we present the first structural and functional studies of two aminoglycoside-modifying enzymes that do not use target mimicry, AAC(3)-Ia and AAC(3)-XIa. X-ray diffraction studies reveal that these enzymes bind aminoglycoside antibiotics in a conformation where the central 2-deoxystreptamine ring is in boat conformation. The effect of this non-canonical binding mode on the enzymes’ ability to modify antibiotics is assessed in silico and in vitro, and its impact for conferring resistance is assessed in vivo. Overall, the results show that target mimicry, while advantageous, is not an essential strategy for aminoglycoside-modifying enzymes to be effective in conferring resistance.

Chemistry↗
DOE OSTI2015

Structural Characterization of a Newly Identified Component of α-Carboxysomes: The AAA+ Domain Protein CsoCbbQ

Carboxysomes are bacterial microcompartments that enhance carbon fixation by concentrating ribulose-1,5-bisphosphate carboxylase/oxygenase (RuBisCO) and its substrate CO 2 within a proteinaceous shell. They are found in all cyanobacteria, some purple photoautotrophs and many chemoautotrophic bacteria. Carboxysomes consist of a protein shell that encapsulates several hundred molecules of RuBisCO, and contain carbonic anhydrase and other accessory proteins. Genes coding for carboxysome shell components and the encapsulated proteins are typically found together in an operon. The α-carboxysome operon is embedded in a cluster of additional, conserved genes that are presumably related to its function. In many chemoautotrophs, products of the expanded carboxysome locus include CbbO and CbbQ, a member of the AAA+ domain superfamily. We bioinformatically identified subtypes of CbbQ proteins and show that their genes frequently co-occur with both Form IA and Form II RuBisCO. The α-carboxysome-associated ortholog, CsoCbbQ, from Halothiobacillus neapolitanus forms a hexamer in solution and hydrolyzes ATP. The crystal structure shows that CsoCbbQ is a hexamer of the typical AAA+ domain; the additional C-terminal domain, diagnostic of the CbbQ subfamily, structurally fills the inter-monomer gaps, resulting in a distinctly hexagonal shape. Finally, we show that CsoCbbQ interacts with CsoCbbO and is a component of the carboxysome shell, the first example of ATPase activity associated with a bacterial microcompartment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Planck 2013 results. XVI. Cosmological parameters

This paper presents the first cosmological results based on Planck measurements of the cosmic microwave background (CMB) temperature and lensing-potential power spectra. We find that the Planck spectra at high multipoles (&ell; ≳ 40) are extremely well described by the standard spatially-flat six-parameter ΛCDM cosmology with a power-law spectrum of adiabatic scalar perturbations. Within the context of this cosmology, the Planck data determine the cosmological parameters to high precision: the angular size of the sound horizon at recombination, the physical densities of baryons and cold dark matter, and the scalar spectral index are estimated to be θ &lowast; = (1.04147 ± 0.00062) × 10 -2 , Ω b h 2 = 0.02205 ± 0.00028, Ω c h 2 = 0.1199 ± 0.0027, and n s = 0.9603 ± 0.0073, respectively (note that in this abstract we quote 68% errors on measured parameters and 95% upper limits on other parameters). For this cosmology, we find a low value of the Hubble constant, H 0 = (67.3 ± 1.2) km s -1 Mpc -1 , and a high value of the matter density parameter, Ω m = 0.315 ± 0.017. These values are in tension with recent direct measurements of H 0 and the magnitude-redshift relation for Type Ia supernovae, but are in excellent agreement with geometrical constraints from baryon acoustic oscillation (BAO) surveys. Including curvature, we find that the Universe is consistent with spatial flatness to percent level precision using Planck CMB data alone. We use high-resolution CMB data together with Planck to provide greater control on extragalactic foreground components in an investigation of extensions to the six-parameter ΛCDM model. We present selected results from a large grid of cosmological models, using a range of additional astrophysical data sets in addition to Planck and high-resolution CMB data. None of these models are favoured over the standard six-parameter ΛCDM cosmology. The deviation of the scalar spectral index from unity is insensitive to the addition of tensor modes and to changes in the matter content of the Universe. We find an upper limit of r 0.002 < 0.11 on the tensor-to-scalar ratio. There is no evidence for additional neutrino-like relativistic particles beyond the three families of neutrinos in the standard model. Using BAO and CMB data, we find N eff = 3.30 ± 0.27 for the effective number of relativistic degrees of freedom, and an upper limit of 0.23 eV for the sum of neutrino masses. Our results are in excellent agreement with big bang nucleosynthesis and the standard value of N eff = 3.046. We find no evidence for dynamical dark energy; using BAO and CMB data, the dark energy equation of state parameter is constrained to be w = -1.13 -0.10 +0.13 . We also use the Planck data to set limits on a possible variation of the fine-structure constant, dark matter annihilation and primordial magnetic fields. Despite the success of the six-parameter ΛCDM model in describing the Planck data at high multipoles, we note that this cosmology does not provide a good fit to the temperature power spectrum at low multipoles. The unusual shape of the spectrum in the multipole range 20 ≲ &ell; ≲ 40 was seen previously in the WMAP data and is a real feature of the primordial CMB anisotropies. The poor fit to the spectrum at low multipoles is not of decisive significance, but is an "anomaly" in an otherwise self-consistent analysis of the Planck temperature data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Planck 2015 results: XIV. Dark energy and modified gravity

For this research, we study the implications of Planck data for models of dark energy (DE) and modified gravity (MG) beyond the standard cosmological constant scenario. We start with cases where the DE only directly affects the background evolution, considering Taylor expansions of the equation of state w(a), as well as principal component analysis and parameterizations related to the potential of a minimally coupled DE scalar field. When estimating the density of DE at early times, we significantly improve present constraints and find that it has to be below ~2% (at 95% confidence) of the critical density, even when forced to play a role for z < 50 only. We then move to general parameterizations of the DE or MG perturbations that encompass both effective field theories and the phenomenology of gravitational potentials in MG models. Lastly, we test a range of specific models, such as k-essence, f(R) theories, and coupled DE. In addition to the latest Planck data, for our main analyses, we use background constraints from baryonic acoustic oscillations, type-Ia supernovae, and local measurements of the Hubble constant. We further show the impact of measurements of the cosmological perturbations, such as redshift-space distortions and weak gravitational lensing. These additional probes are important tools for testing MG models and for breaking degeneracies that are still present in the combination of Planck and background data sets. All results that include only background parameterizations (expansion of the equation of state, early DE, general potentials in minimally-coupled scalar fields or principal component analysis) are in agreement with ΛCDM. Finally, when testing models that also change perturbations (even when the background is fixed to ΛCDM), some tensions appear in a few scenarios: the maximum one found is ~2σ for Planck TT+lowP when parameterizing observables related to the gravitational potentials with a chosen time dependence; the tension increases to, at most, 3σ when external data sets are included. It however disappears when including CMB lensing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Planck 2018 results. VI. Cosmological parameters

In this paper, we present cosmological parameter results from the final full-mission Planck measurements of the cosmic microwave background (CMB) anisotropies, combining information from the temperature and polarization maps and the lensing reconstruction. Compared to the 2015 results, improved measurements of large-scale polarization allow the reionization optical depth to be measured with higher precision, leading to significant gains in the precision of other correlated parameters. Improved modelling of the small-scale polarization leads to more robust constraints on many parameters, with residual modelling uncertainties estimated to affect them only at the 0.5 σ level. We find good consistency with the standard spatially-flat 6-parameter ΛCDM cosmology having a power-law spectrum of adiabatic scalar perturbations (denoted “base ΛCDM” in this paper), from polarization, temperature, and lensing, separately and in combination. A combined analysis gives dark matter density Ω c h 2 = 0.120 ± 0.001, baryon density Ω b h 2 = 0.0224 ± 0.0001, scalar spectral index n s = 0.965 ± 0.004, and optical depth τ = 0.054 ± 0.007 (in this abstract we quote 68% confidence regions on measured parameters and 95% on upper limits). The angular acoustic scale is measured to 0.03% precision, with 100 θ * = 1.0411 ± 0.0003. These results are only weakly dependent on the cosmological model and remain stable, with somewhat increased errors, in many commonly considered extensions. Assuming the base-ΛCDM cosmology, the inferred (model-dependent) late-Universe parameters are: Hubble constant H 0 = (67.4 ± 0.5) km s –1 Mpc –1 ; matter density parameter Ω m = 0.315 ± 0.007; and matter fluctuation amplitude σ 8 = 0.811 ± 0.006. We find no compelling evidence for extensions to the base-ΛCDM model. Combining with baryon acoustic oscillation (BAO) measurements (and considering single-parameter extensions) we constrain the effective extra relativistic degrees of freedom to be N eff = 2.99 ± 0.17, in agreement with the Standard Model prediction N eff = 3.046, and find that the neutrino mass is tightly constrained to Σ m ν < 0.12 eV. The CMB spectra continue to prefer higher lensing amplitudes than predicted in base ΛCDM at over 2 σ , which pulls some parameters that affect the lensing amplitude away from the ΛCDM model; however, this is not supported by the lensing reconstruction or (in models that also change the background geometry) BAO data. The joint constraint with BAO measurements on spatial curvature is consistent with a flat universe, Ω K = 0.001 ± 0.002. Also combining with Type Ia supernovae (SNe), the dark-energy equation of state parameter is measured to be w 0 = –1.03 ± 0.03, consistent with a cosmological constant. We find no evidence for deviations from a purely power-law primordial spectrum, and combining with data from BAO, BICEP2, and Keck Array data, we place a limit on the tensor-to-scalar ratio r 0.002 < 0.06. Standard big-bang nucleosynthesis predictions for the helium and deuterium abundances for the base-ΛCDM cosmology are in excellent agreement with observations. The Planck base-ΛCDM results are in good agreement with BAO, SNe, and some galaxy lensing observations, but in slight tension with the Dark Energy Survey’s combined-probe results including galaxy clustering (which prefers lower fluctuation amplitudes or matter density parameters), and in significant, 3.6 σ , tension with local measurements of the Hubble constant (which prefer a higher value). Simple model extensions that can partially resolve these tensions are not favoured by the Planck data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Near-infrared chemical abundances of stars in the Sculptor dwarf galaxy

Owing to the recent identification of major substructures in our Milky Way (MW), the astronomical community has started to reevaluate the importance of dissolved and existing dwarf galaxies. In this work, we investigate up to 13 elements in 43 giant stars of the Sculptor dwarf galaxy (Scl) using high-signal-to-noise-ratio near-infrared (NIR) APOGEE spectra. Thanks to the strong feature lines in the NIR, we were able to determine high-resolution O, Si, and Al abundances for a large group of sample stars for the first time in Scl. By comparing the [α/Fe] (i.e., O, Mg, Si, Ca, and Ti) of the stars in Scl, Sagittarius, and the MW, we confirm the general trend that less massive galaxies tend to show lower [α/Fe]. The low [Al/Fe] (~ - 0.5) in Scl demonstrates the value of this ratio as a discriminator with which to identify stars born in dwarf galaxies (from MW field stars). A chemical-evolution model suggests that Scl has a top-light initial mass function (IMF), with a high-mass IMF power index of ~ - 2.7, and a minimum Type Ia supernovae delay time of ~100 Myr. Furthermore, a linear regression analysis indicates a negative radial metallicity gradient and positive radial gradients for [Mg/Fe] and [Ca/Fe], in qualitative agreement with the outside-in formation scenario.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

StaNdaRT: a repository of standardised test models and outputs for supernova radiative transfer

We present the first results of a comprehensive supernova (SN) radiative-transfer (RT) code-comparison initiative (StaNdaRT), where the emission from the same set of standardised test models is simulated by currently used RT codes. We ran a total of ten codes on a set of four benchmark ejecta models of Type Ia SNe. We consider two sub-Chandrasekhar-mass (M tot = 1.0 M ⊙ ) toy models with analytic density and composition profiles and two Chandrasekhar-mass delayed-detonation models that are outcomes of hydrodynamical simulations. We adopt spherical symmetry for all four models. The results of the different codes, including the light curves, spectra, and the evolution of several physical properties as a function of radius and time are provided in electronic form in a standard format via a public repository. We also include the detailed test model profiles and several Python scripts for accessing and presenting the input and output files. We also provide the code used to generate the toy models studied here. In this paper, we describe the test models, radiative-transfer codes, and output formats in detail, and provide access to the repository. We present example results of several key diagnostic features.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

TDCOSMO 2025: Cosmological constraints from strong lensing time delays

We present cosmological constraints from eight strongly lensed quasars (hereafter, the TDCOSMO-2025 sample). Building on previous work, our analysis incorporated new deflector stellar velocity dispersions measured from spectra obtained with the James Webb Space Telescope (JWST), the Keck Telescopes, and the Very Large Telescope (VLT), utilizing improved methods. We used integrated JWST stellar kinematics for five lenses, VLT-MUSE for 2, and resolved kinematics from Keck and JWST for RX J1131−1231. We also considered two samples of non-time-delay lenses: 11 from the Sloan Lens ACS (SLACS) sample with Keck-KCWI resolved kinematics; and four from the Strong Lenses in the Legacy Survey (SL2S) sample. We improved our analysis of line-of-sight effects, the surface brightness profile of the lens galaxies, and orbital anisotropy, and corrected for projection effects in the dynamics. Our uncertainties are maximally conservative by accounting for the mass-sheet degeneracy in the deflectors’ mass density profiles. The analysis was blinded to prevent experimenter bias. Our primary result is based on the TDCOSMO-2025 sample, in combination with Ωm constraints from the Pantheon+ Type Ia supernovae (SN) dataset. In the flat Λ cold dark matter (CDM), we find H0 = 71.6+3.9−3.3 km s−1 Mpc−1. The SLACS and SL2S samples are in excellent agreement with the TDCOSMO-2025 sample, improving the precision on H0 in flat ΛCDM to 4.6%. Using the Dark Energy Survey SN Year-5 dataset (DES-SN5YR) or DESI-DR2 baryonic acoustic oscillations (BAO) likelihoods instead of Pantheon+ yields very similar results. We also present constraints in the open ΛCDM, wCDM, w0waCDM, and wϕCDM cosmologies. The TDCOSMO H0 inference is robust and consistent across all presented cosmological models, and our cosmological constraints in them agree with those from the BAO and SN.Key words: cosmological parameters / cosmology: observations / dark energy / distance scale⋆⋆ Brinson Fellow.⋆⋆⋆ NHFP Einstein Fellow.

Birrer, Simon [SUNY, Stony Brook] (ORCID:000000033↗
DOE OSTI2026

Violent mergers can explain the inflated state of some of the fastest stars in the Galaxy

A significant number of hypervelocity stars with velocities between 1500 − 2500 km s −1 have recently been observed. The only plausible explanation so far is that they were produced through thermonuclear supernovae in white dwarf binaries. Since these stars are thought to be surviving donors of Type Ia supernovae, a surprising finding was that these stars are inflated, with radii an order of magnitude higher than expected for Roche-lobe-filling donors. Recent attempts at explaining them have combined 3D hydrodynamical supernova explosion simulations with 1D stellar modelling to explain the impact of supernova shocks on runaway white dwarfs. However, only the hottest and most compact of those runaway stars can so far marginally be reproduced by detailed models of runaways from supernova explosions. In this and a companion paper, we introduce a new AREPO simulation of two massive CO white dwarfs that explode via a violent merger. During the merger, the primary white dwarf ignites when the secondary is on its last orbit and plunging towards the primary. In the corresponding aftermath, the core of the secondary white dwarf of 0.16 M ⊙ remains bound, moving at a velocity of ∼2800 km s −1 . We mapped this object into MESA and show that this runaway star can explain the observations of two hypervelocity stars that were dubbed D6-1 and D6-3 based on their original discovery motivated by the D6 scenario, though the violent merger scenario presented here is somewhat distinct from the D6 scenario.

Astronomy and AstroPhysics↗
DOE OSTI2026

Emulating galaxy and peculiar velocity clustering on non-linear scales

We explore the potential of cross-correlating galaxies and peculiar velocities on non-linear scales to enhance cosmological constraints. Leveraging the ABACUSSUMMIT simulation suite and the halo occupation distribution (HOD) formalism, we trained emulator models to describe the non-linear clustering of galaxies and velocities in redshift space. Our analysis demonstrates that combining galaxy and peculiar velocity clustering provides tighter constraints on both HOD and cosmological parameters, particularly on σ8 and w0. We further applied our models to realistic mock catalogues, reproducing the expected density and peculiar velocity errors of type-Ia supernovae, Tully-Fisher and fundamental plane measurements for the combined ZTF and DESI measurements. While systematic biases arise in the HOD parameters, the cosmological constraints remain unbiased, yielding a 3.8% precision measurement on fσ 8 compared to 4.7% when using galaxy clustering alone. We demonstrate that while combining tracers with realistic velocity measurements still yields an improvement, the gains are diminished, highlighting the need for further efforts to reduce velocity measurement uncertainties and correct observational systematics on small scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Galactic chemical evolution with the short-lived isotopes 53 Mn, 60 Fe, 182 Hf, and 244 Pu

We run a three-dimensional Galactic chemical evolution (GCE) model to follow the propagation of 53 Mn from supernovae of type Ia (SNIa), 60 Fe from core-collapse supernovae (CCSNe), 182 Hf from intermediate mass stars (IMSs), and 244 Pu from neutron star mergers (NSMs) in the Galaxy. We compare the GCE of these short-lived radioactive isotopes (SLRs) to recent detections on the deep-sea floor. We find that although these SLRs originate from different sites, they often arrive conjointly on Earth.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

GRB physics and cosmology with peak energy-intensity correlations

Gamma Ray Bursts (GRBs) are immensely energetic explosions radiating up to 10{sup 54} erg of energy isotropically (E{sub iso}) and they are observed within a wide range of redshift (from ∼ 0.01 up to ∼ 9). Such enormous power and high redshift point at these phenomena being highly favorable to investigate the history and evolution of our universe. The major obstacle in their application as cosmological study-tools is to find a way to standardize the GRBs, for instance similar to SNe Ia. With respect to this goal, the correlation between spectral peak energy (E{sub p,i}) and the “intensity” is a positively useful and investigated criterion. Moreover, it has been demonstrated that, through the E{sub p,i} – E{sub iso} correlation, the current data set of GRBs can already contribute to the independent evidence of the matter density Ω{sub M} being ∼ 0.3 for a flat universe scenario. We try to inspect and compare the correlations of E{sub p,i} with different intensity indicators (e.g., radiated energy, average and peak luminosity, bolometric vs. monochromatic quantities, etc.) both in terms of intrinsic dispersion and precise estimation of Ω{sub M}. The outcome of such studies are further analyzed in verifying the reliability of the correlations for both GRB physics and their standardization for cosmology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity of Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗