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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

COSMOLOGICAL-MODEL-INDEPENDENT TESTS FOR THE DISTANCE-DUALITY RELATION FROM GALAXY CLUSTERS AND TYPE Ia SUPERNOVA

We perform a cosmological-model-independent test for the distance-duality (DD) relation {eta}(z) = D{sub L} (z)(1 + z){sup -2}/D{sub A} (z), where D{sub L} and D{sub A} are the luminosity distance and angular diameter distance, respectively, with a combination of observational data for D{sub L} taken from the latest Union2 SNe Ia and that for D{sub A} provided by two galaxy cluster samples compiled by De Filippis et al. and Bonamente et al. Two parameterizations for {eta}(z), i.e., {eta}(z) = 1 + {eta}{sub 0} z and {eta}(z) = 1 + {eta}{sub 0} z/(1 + z), are used. We find that the DD relation can be accommodated at 1{sigma} confidence level (CL) for the De Filippis et al. sample and at 3{sigma} CL for the Bonamente et al. sample. We also examine the DD relation by postulating two more general parameterizations: {eta}(z) = {eta}{sub 0} + {eta}{sub 1} z and {eta}(z) = {eta}{sub 0} + {eta}{sub 1} z/(1 + z), and find that the DD relation is compatible with the results from the De Filippis et al. and the Bonamente et al. samples at 1{sigma} and 2{sigma} CLs, respectively. Thus, we conclude that the DD relation is compatible with present observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

CALIBRATING CONVECTIVE PROPERTIES OF SOLAR-LIKE STARS IN THE KEPLER FIELD OF VIEW

Stellar models generally use simple parameterizations to treat convection. The most widely used parameterization is the so-called mixing-length theory where the convective eddy sizes are described using a single number, {alpha}, the mixing-length parameter. This is a free parameter, and the general practice is to calibrate {alpha} using the known properties of the Sun and apply that to all stars. Using data from NASA's Kepler mission we show that using the solar-calibrated {alpha} is not always appropriate, and that in many cases it would lead to estimates of initial helium abundances that are lower than the primordial helium abundance. Kepler data allow us to calibrate {alpha} for many other stars and we show that for the sample of stars we have studied, the mixing-length parameter is generally lower than the solar value. We studied the correlation between {alpha} and stellar properties, and we find that {alpha} increases with metallicity. We therefore conclude that results obtained by fitting stellar models or by using population-synthesis models constructed with solar values of {alpha} are likely to have large systematic errors. Our results also confirm theoretical expectations that the mixing-length parameter should vary with stellar properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Machine learning for reparameterization of multi-scale closures

Scientific machine learning (ML) is becoming increasingly useful in learning closure models for multi-scale physics problems; however, many ML approaches require a vast array of training data and can struggle with generalization and interpretability. Here, rather than learning an entire closure operator, we adopt an existing reduced-dimension model of the microphysics and learn an optimal re-parameterization of the solver. We demonstrate two approaches for training the reduced dimension closure model (1) an a priori method that optimizes the closure parameterization and the neural network parameters separately and (2) an a posteriori method that simultaneously optimizes both. Using the simulation of biomass pyrolysis as a motivating example, we show that the a posteriori method achieves better target losses and is less dependent on training dataset size for generalizability. We then demonstrate the impact that implementing this reparameterization has at the macroscale, showing improved predictive performance with no modification to the underlying macroscale solvers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

First test of the consistency relation for the large-scale structure using the anisotropic three-point correlation function of BOSS DR12 galaxies

ABSTRACT We present, for the first time, an observational test of the consistency relation for the large-scale structure (LSS) of the Universe through a joint analysis of the anisotropic two- and three-point correlation functions (2PCF and 3PCF) of galaxies. We parameterize the breakdown of the LSS consistency relation in the squeezed limit by Es, which represents the ratio of the coefficients of the shift terms in the second-order density and velocity fluctuations. Es ≠ 1 is a sufficient condition under which the LSS consistency relation is violated. A novel aspect of this work is that we constrain Es by obtaining information about the non-linear velocity field from the quadrupole component of the 3PCF without taking the squeezed limit. Using the galaxy catalogues in the Baryon Oscillation Spectroscopic Survey (BOSS) Data Release 12, we obtain $E_{\rm s} = -0.92_{-3.26}^{+3.13}$, indicating that there is no violation of the LSS consistency relation in our analysis within the statistical errors. Our parameterization is general enough that our constraint can be applied to a wide range of theories, such as multicomponent fluids, modified gravity theories, and their associated galaxy bias effects. Our analysis opens a new observational window to test the fundamental physics using the anisotropic higher-order correlation functions of galaxy clustering.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Photometric properties of intermediate-redshift Type Ia supernovae observed by the Sloan Digital Sky Survey-II Supernova Survey

We have analyzed multi-band light curves of 328 intermediate redshift (0.05 <= z < 0.24) type Ia supernovae (SNe Ia) observed by the Sloan Digital Sky Survey-II Supernova Survey (SDSS-II SN Survey). The multi-band light curves were parameterized by using the Multi-band Stretch Method, which can simply parameterize light curve shapes and peak brightness without dust extinction models. We found that most of the SNe Ia which appeared in red host galaxies (u - r > 2.5) don't have a broad light curve width and the SNe Ia which appeared in blue host galaxies (u - r < 2.0) have a variety of light curve widths. The Kolmogorov-Smirnov test shows that the colour distribution of SNe Ia appeared in red / blue host galaxies is different (significance level of 99.9%). We also investigate the extinction law of host galaxy dust. As a result, we find the value of Rv derived from SNe Ia with medium light curve width is consistent with the standard Galactic value. On the other hand, the value of Rv derived from SNe Ia that appeared in red host galaxies becomes significantly smaller. Furthermore, these results indicate that there may be two types of SNe Ia with different intrinsic colours, and they are obscured by host galaxy dust with two different properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Response of extreme precipitation to uniform surface warming in quasi-global aquaplanet simulations at high resolution

Projections of precipitation extremes in simulations with global climate models are very uncertain in the tropics, in part because of the use of parameterizations of deep convection and model deficiencies in simulating convective organization. Here, we analyse precipitation extremes in high-resolution simulations that are run without a convective parameterization on a quasi-global aquaplanet. The frequency distributions of precipitation rates and precipitation cluster sizes in the tropics of a control simulation are similar to the observed distributions. In response to climate warming, 3 h precipitation extremes increase at rates of up to 9 % K - 1 in the tropics because of a combination of positive thermodynamic and dynamic contributions. The dynamic contribution at different latitudes is connected to the vertical structure of warming using a moist static stability. When the precipitation rates are first averaged to a daily timescale and coarse-grained to a typical global climate-model resolution prior to calculating the precipitation extremes, the response of the precipitation extremes to warming becomes more similar to what was found previously in coarse-resolution aquaplanet studies. However, the simulations studied here do not exhibit the high rates of increase of tropical precipitation extremes found in projections with some global climate models. This article is part of a discussion meeting issue ‘Intensification of short-duration rainfall extremes and implications for flash flood risks’.

Science & Technology - Other Topics↗
DOE OSTI2019

Role of electrons in collision cascades in solids. I. Dissipative model

In this article, we present a detailed model for the nonadiabatic coupling between ions and electrons in energetic ion-solid interactions over a wide range of energies in concentrated solid-solution fcc alloys of the 3d transition metals Ni, Co, Fe, and Cr. The model is based on general statistical mechanical principles and results in a stochastic modification of the classical nuclei motion which is parameterized by the first-principles calculation of a dissipation function produced by explicit time-dependent electronic evolution. This model provides a full picture of an entire collision process, from the ballistic to the thermal phases of a cascade, giving a detailed description of the energy exchange between ions and electrons till their final thermalization, removing in this way some ad hoc assumptions used in the state-of-the-art atomistic two-temperature models. Here, this work is separated in two papers; in the present Part I, we report on the ab initio methodology used to translate stopping power and electron-phonon interaction into a parameterized dissipation function; Part II, to be published, addresses the nonadiabatic ion dynamics using our modified Langevin dynamics [Tamm et al. Phys. Rev. Lett. 120, 185501 (2018)] applying the dissipation functions developed here to specific collision cascade events.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Quantum Monte Carlo study of dilute neutron matter at finite temperatures

We report results of fully nonperturbative, path integral Monte Carlo calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We calculate the energy and the chemical potential as a function of temperature at density {rho}=0.003 fm{sup -3}. The critical temperature T{sub c} for the superfluid-normal phase transition is estimated from the finite size scaling of the condensate fraction. At low temperatures we extract the spectral weight function A(p,{omega}) from the imaginary time propagator using the methods of maximum entropy and singular value decomposition. We determine the quasiparticle spectrum, which can be accurately parameterized by three parameters: an effective mass m{sup *}, a mean-field potential U, and a gap {Delta}. Large values of {Delta}/T{sub c} indicate that the system is not a BCS-type superfluid at low temperatures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Uncertainty quantification for optical model parameters

Although uncertainty quantification has been making its way into nuclear theory, these methods have yet to be explored in the context of reaction theory. For example, it is well known that different parameterizations of the optical potential can result in different cross sections, but these differences have not been systematically studied and quantified. The purpose of our work is to investigate the uncertainties in nuclear reactions that result from fitting a given model to elastic-scattering data, as well as to study how these uncertainties propagate to the inelastic and transfer channels. We use statistical methods to determine a best fit and create corresponding 95% confidence bands. A simple model of the process is fit to elastic-scattering data and used to predict either inelastic or transfer cross sections. In this initial work, we assume that our model is correct, and the only uncertainties come from the variation of the fit parameters. Here, we study a number of reactions involving neutron and deuteron projectiles with energies in the range of 5–25 MeV/u, on targets with mass A=12–208. We investigate the correlations between the parameters in the fit. The case of deuterons on 12 C is discussed in detail: the elastic-scattering fit and the prediction of 12 C(d,p) 13 C transfer angular distributions, using both uncorrelated and correlated χ 2 minimization functions. The general features for all cases are compiled in a systematic manner to identify trends. This work shows that, in many cases, the correlated χ 2 functions (in comparison to the uncorrelated χ 2 functions) provide a more natural parameterization of the process. These correlated functions do, however, produce broader confidence bands. Further optimization may require improvement in the models themselves and/or more information included in the fit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Gluon unpolarized, polarized, and transversity GPDs from lattice QCD: Lorentz-covariant parametrization

We identify the matrix elements necessary to determine the leading-twist gluon generalized parton distributions (GPDs) H g , E g , H ˜ g , E ˜ g , H g T , E g T , H ˜ g T , E ˜ g T in lattice QCD calculations. We present a method to achieve a Lorentz-covariant parameterization of the matrix elements in terms of a linearly independent basis of tensor structures. This parameterization is crucial for projecting lattice QCD matrix elements onto light cone distributions. For the first time, we determine the corresponding components that project onto the linear combinations of invariant amplitudes, which reduce to the different gluon GPDs in the light cone limit and enable their separation in a lattice QCD calculation for spin-0 and spin- 1 2 hadrons. Hence, this work lays the foundation for the numerical determination of the gluon GPDs from first-principle lattice QCD calculations, directly advancing our understanding of the mass and spin structures and mechanical properties of the nucleon, as well as the physics underlying deeply virtual Compton scattering and deeply virtual meson production in a range of experimental processes. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Octet Baryon Electromagnetic Form Factors in a Relativistic Quark Model

We study the octet baryon electromagnetic properties by applying the covariant spectator quark model, and provide covariant parametrization that can be used to study baryon electromagnetic reactions. While we use the lattice QCD data in the large pion mass regime (small pion cloud effects) to determine the parameters of the model in the valence quark sector, we use the nucleon physical and octet baryon magnetic moment data to parameterize the pion cloud contributions. The valence quark contributions for the octet baryon electromagnetic form factors are estimated by extrapolating the lattice parametrization in the large pion mass regime to the physical regime. As for the pion cloud contributions, we parameterize them in a covariant, phenomenological manner, combined with SU(3) symmetry. We also discuss the impact of the pion cloud effects on the octet baryon electromagnetic form factors and their radii.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

REFMAC5 for the refinement of macromolecular crystal structures

The general principles behind the macromolecular crystal structure refinement program REFMAC5 are described. This paper describes various components of the macromolecular crystallographic refinement program REFMAC5, which is distributed as part of the CCP4 suite. REFMAC5 utilizes different likelihood functions depending on the diffraction data employed (amplitudes or intensities), the presence of twinning and the availability of SAD/SIRAS experimental diffraction data. To ensure chemical and structural integrity of the refined model, REFMAC5 offers several classes of restraints and choices of model parameterization. Reliable models at resolutions at least as low as 4 Å can be achieved thanks to low-resolution refinement tools such as secondary-structure restraints, restraints to known homologous structures, automatic global and local NCS restraints, ‘jelly-body’ restraints and the use of novel long-range restraints on atomic displacement parameters (ADPs) based on the Kullback–Leibler divergence. REFMAC5 additionally offers TLS parameterization and, when high-resolution data are available, fast refinement of anisotropic ADPs. Refinement in the presence of twinning is performed in a fully automated fashion. REFMAC5 is a flexible and highly optimized refinement package that is ideally suited for refinement across the entire resolution spectrum encountered in macromolecular crystallography.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Crystal structure of human CRMP-4: correction of intensities for lattice-translocation disorder

Crystals of human CRMP-4 showed severe lattice-translocation disorder. Intensities were demodulated using the so-called lattice-alignment method and a new more general method with simplified parameterization, and the structure is presented. Collapsin response mediator proteins (CRMPs) are cytosolic phosphoproteins that are mainly involved in neuronal cell development. In humans, the CRMP family comprises five members. Here, crystal structures of human CRMP-4 in a truncated and a full-length version are presented. The latter was determined from two types of crystals, which were either twinned or partially disordered. The crystal disorder was coupled with translational NCS in ordered domains and manifested itself with a rather sophisticated modulation of intensities. The data were demodulated using either the two-lattice treatment of lattice-translocation effects or a novel method in which demodulation was achieved by independent scaling of several groups of intensities. This iterative protocol does not rely on any particular parameterization of the modulation coefficients, but uses the current refined structure as a reference. The best results in terms of R factors and map correlation coefficients were obtained using this new method. The determined structures of CRMP-4 are similar to those of other CRMPs. Structural comparison allowed the confirmation of known residues, as well as the identification of new residues, that are important for the homo- and hetero-oligomerization of these proteins, which are critical to nerve-cell development. The structures provide further insight into the effects of medically relevant mutations of the DPYSL-3 gene encoding CRMP-4 and the putative enzymatic activities of CRMPs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

A method of simulating X-ray diffuse scattering from multi-model PDB files is presented. Despite similar agreement with Bragg data, different translation–libration–screw refinement strategies produce unique diffuse intensity patterns. Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier’s equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls-as-xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

A Rietveld refinement method for angular- and wavelength-dispersive neutron time-of-flight powder diffraction data

This paper introduces a two-dimensional extension of the well established Rietveld refinement method for modeling neutron time-of-flight powder diffraction data. The novel approach takes into account the variation of two parameters, diffraction angle 2θ and wavelength λ, to optimally adapt to the varying resolution function in diffraction experiments. By doing so, the refinement against angular- and wavelength-dispersive data gets rid of common data-reduction steps and also avoids the loss of high-resolution information typically introduced by integration. In a case study using a numerically simulated diffraction pattern of Rh 0.81 Fe 3.19 N taking into account the layout of the future POWTEX instrument, the profile function as parameterized in 2θ and λ is extracted. As a proof-of-concept, the resulting instrument parameterization is then utilized to perform a typical refinement of the angular- and wavelength-dispersive diffraction pattern of CuNCN, yielding excellent residuals within feasible computational efforts. Another proof-of-concept is carried out by applying the same approach to a real neutron diffraction data set of CuNCN obtained from the POWGEN instrument at the Spallation Neutron Source in Oak Ridge. The paper highlights the general importance of the novel approach for data analysis at neutron time-of-flight diffractometers and its possible inclusion within existing Rietveld software packages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Generalized skew-symmetric interfacial probability distribution in reflectivity and small-angle scattering analysis

Generalized skew-symmetric probability density functions are proposed to model asymmetric interfacial density distributions for the parameterization of any arbitrary density profiles in the `effective-density model'. The penetration of the densities into adjacent layers can be selectively controlled and parameterized. A continuous density profile is generated and discretized into many independent slices of very thin thickness with constant density values and sharp interfaces. The discretized profile can be used to calculate reflectivities via Parratt's recursive formula, or small-angle scattering via the concentric onion model that is also developed in this work.

36 MATERIALS SCIENCE↗