Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Model fitting”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Accurate tight-binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation

A major hurdle in understanding the phase diagram of twisted bilayer graphene is the roles of lattice relaxation and electronic structure on isolated band flattening near magic twist angles. Here in this work, the authors develop an accurate local environment tight-binding model fit to tight-binding parameters computed from ab initio density-functional theory calculations across many atomic configurations. With the accurate parametrization, it is found that the magic angle shifts to slightly lower angles than often quoted, from around 1.05° to around 0.99°, and that isolated flat bands appear for rigidly rotated graphene layers, with enhancement of the flat bands when the layers are allowed to distort. Study of the orbital localization supports the emergence of fragile topology in the isolated flat bands without the need for lattice relaxation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Benzo[a]pyrene (BaP) metabolites predominant in human plasma following escalating oral micro-dosing with [ 14 C]-BaP

Benzo[a]pyrene (BaP) is formed by incomplete combustion of organic materials (petroleum, coal, tobacco, etc.). BaP is designated by the International Agency for Research on Cancer as a group 1 known human carcinogen; a classification supported by numerous studies in preclinical models and epidemiology studies of exposed populations. Risk assessment relies on toxicokinetic and cancer studies in rodents at doses 5–6 orders of magnitude greater than average human uptake. Using a dose–response design at environmentally relevant concentrations, this study follows uptake, metabolism, and elimination of [ 14 C]-BaP in human plasma by employing UPLC - accelerator mass spectrometry (UPLC-AMS). Volunteers were administered 25, 50, 100, and 250 ng (2.7–27 nCi) of [ 14 C]-BaP (with interceding minimum 3-week washout periods) with quantification of parent [ 14 C]-BaP and metabolites in plasma measured over 48 h. [ 14 C]-BaP median T max was 30 min with C max and area under the curve (AUC) approximating dose-dependency. Marked inter-individual variability in plasma pharmacokinetics following a 250 ng dose was seen with 7 volunteers as measured by the C max (8.99 ± 7.08 ng × mL -1 ) and AUC0-48hr (68.6 ± 64.0 fg × hr -1 × mL -1 ). Approximately 3–6% of the [ 14 C] recovered (AUC 0-48 hr ) was parent compound, demonstrating extensive metabolism following oral dosing. Metabolite profiles showed that, even at the earliest time-point (30 min), a substantial percentage of [ 14 C] in plasma was polar BaP metabolites. The best fit modeling approach identified non-compartmental apparent volume of distribution of BaP as significantly increasing as a function of dose (p = 0.004). Bay region tetrols and dihydrodiols predominated, suggesting not only was there extensive first pass metabolism but also potentially bioactivation. AMS enables the study of environmental carcinogens in humans with de minimus risk, allowing for important testing and validation of physiologically based pharmacokinetic models derived from animal data, risk assessment, and the interpretation of data from high-risk occupationally exposed populations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

LoCuSS: THE SLOW QUENCHING OF STAR FORMATION IN CLUSTER GALAXIES AND THE NEED FOR PRE-PROCESSING

We present a study of the spatial distribution and kinematics of star-forming galaxies in 30 massive clusters at 0.15 < z < 0.30, combining wide-field Spitzer 24 μm and GALEX near-ultraviolet imaging with highly complete spectroscopy of cluster members. The fraction (f{sub SF}) of star-forming cluster galaxies rises steadily with cluster-centric radius, increasing fivefold by 2r{sub 200}, but remains well below field values even at 3r{sub 200}. This suppression of star formation at large radii cannot be reproduced by models in which star formation is quenched in infalling field galaxies only once they pass within r{sub 200} of the cluster, but is consistent with some of them being first pre-processed within galaxy groups. Despite the increasing f{sub SF}-radius trend, the surface density of star-forming galaxies actually declines steadily with radius, falling ∼15× from the core to 2r{sub 200}. This requires star formation to survive within recently accreted spirals for 2–3 Gyr to build up the apparent over-density of star-forming galaxies within clusters. The velocity dispersion profile of the star-forming galaxy population shows a sharp peak of 1.44 σ{sub ν} at 0.3r{sub 500}, and is 10%–35% higher than that of the inactive cluster members at all cluster-centric radii, while their velocity distribution shows a flat, top-hat profile within r{sub 500}. All of these results are consistent with star-forming cluster galaxies being an infalling population, but one that must also survive ∼0.5–2 Gyr beyond passing within r{sub 200}. By comparing the observed distribution of star-forming galaxies in the stacked caustic diagram with predictions from the Millennium simulation, we obtain a best-fit model in which star formation rates decline exponentially on quenching timescales of 1.73 ± 0.25 Gyr upon accretion into the cluster.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Disentangling the AGN and Star formation Contributions to the Radio–X-Ray Emission of Radio-loud Quasars at 1 < Z < 2

We constrain the emission mechanisms responsible for the prodigious electromagnetic output generated by active galactic nuclei (AGNs) and their host galaxies with a novel state-of-the-art AGN radio-to-X-ray spectral energy distribution model fitting code (ARXSED). ARXSED combines multiple components to fit the spectral energy distributions (SEDs) of AGNs and their host galaxies. Emission components include radio structures such as lobes and jets, infrared emission from the AGN torus, visible-to-X-ray emission from the accretion disk, and radio-to-ultraviolet emission from the host galaxy. Applying ARXSED to the radio SEDs of 20 3CRR quasars at 1 < z < 2 verifies the need for more than a simple power law when compact radio structures are present. The nonthermal emission contributes 91%–57% of the observed-frame 1.25 mm to 850 μm flux, and this component must be accounted for when using these wavelengths to estimate star formation properties. We predict the presence of strong radio-linked X-ray emission in more than half the sample sources. ARXSED estimates median (and the associated first and third quartile ranges) BH mass of ${2.9}_{1.7}^{6.0}\times {10}^{9}\,{M}_{\odot }$ , logarithm of Eddington ratio of $-{1.0}_{-1.2}^{-0.6}$ , and spin of ${0.98}_{0.94}^{0.99}$ for our sample. The inferred AGN torus and accretion disk parameters agree with those estimated from spectroscopic analyses of similar samples in the literature. We present the median intrinsic SED of the luminous radio-loud quasars at 1 < z ≲ 2; this SED represents a significant improvement in the way each component is modeled.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Shadows in the Dark: Low-surface-brightness Galaxies Discovered in the Dark Energy Survey

We present a catalog of 23,790 extended low-surface-brightness galaxies (LSBGs) identified in $\sim 5000\,{\deg }^{2}$ from the first three years of imaging data from the Dark Energy Survey (DES). Based on a single-component Sérsic model fit, we define extended LSBGs as galaxies with g-band effective radii ${R}_{\mathrm{eff}}(g)\gt 2\buildrel{\prime\prime}\over{.} 5$ and mean surface brightness ${\bar{\mu }}_{\mathrm{eff}}(g)\gt 24.2\,\mathrm{mag}\,{\mathrm{arcsec}}^{-2}$. We find that the distribution of LSBGs is strongly bimodal in (g-r) versus (g-i) color space. We divide our sample into red (g- i ≥ 0.60) and blue (g- i < 0.60) galaxies and study the properties of the two populations. Redder LSBGs are more clustered than their blue counterparts and are correlated with the distribution of nearby (z < 0.10) bright galaxies. Red LSBGs constitute ~33% of our LSBG sample, and $\sim 30 \% $ of these are located within 1° of low-redshift galaxy groups and clusters (compared to ~8% of the blue LSBGs). For nine of the most prominent galaxy groups and clusters, we calculate the physical properties of associated LSBGs assuming a redshift derived from the host system. In these systems, we identify 41 objects that can be classified as ultradiffuse galaxies, defined as LSBGs with projected physical effective radii ${R}_{\mathrm{eff}}\gt 1.5\,\mathrm{kpc}$ and central surface brightness ${\mu }_{0}(g)\gt 24.0\,\mathrm{mag}\,{\mathrm{arcsec}}^{-2}$. The wide-area sample of LSBGs in DES can be used to test the role of environment on models of LSBG formation and evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Electron Energy Partition across Interplanetary Shocks. III. Analysis

An analysis of model fit results of 15,210 electron velocity distribution functions (VDFs), observed within ±2 hr of 52 interplanetary (IP) shocks by the Wind spacecraft near 1 au, is presented as the third and final part on electron VDFs near IP shocks. The core electrons and protons dominate in the magnitude and change in the partialto-total thermal pressure ratio, with the core electrons often gaining as much or more than the protons. Only a moderate positive correlation is observed between the electron temperature and the kinetic energy change across the shock, while weaker, if any, correlations were found with any other macroscopic shock parameter. No VDF parameter correlated with the shock normal angle. The electron VDF evolves from a narrowly peaked core with flaring suprathermal tails in the upstream to either a slightly hotter core with steeper tails or much hotter flattop core with even steeper tails downstream of the weaker and strongest shocks, respectively. Both quasi-static and fluctuating fields are examined as possible mechanisms modifying the VDF, but neither is sufficient alone. For instance, flattop VDFs can be generated by nonlinear ion acoustic wave stochastic acceleration (i.e., inelastic collisions), while other work suggested they result from the combination of quasi-static and fluctuating fields. This three-part study shows that not only are these systems not thermodynamic in nature; even kinetic models may require modification to include things like inelastic collision operators to properly model electron VDF evolution across shocks or in the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Weakening gravity on redshift-survey scales with kinetic matter mixing

We explore general scalar-tensor models in the presence of a kinetic mixing between matter and the scalar field, which we call Kinetic Matter Mixing. In the frame where gravity is de-mixed from the scalar this is due to disformal couplings of matter species to the gravitational sector, with disformal coefficients that depend on the gradient of the scalar field. In the frame where matter is minimally coupled, it originates from the so-called beyond Horndeski quadratic Lagrangian. We extend the Effective Theory of Interacting Dark Energy by allowing disformal coupling coefficients to depend on the gradient of the scalar field as well. In this very general approach, we derive the conditions to avoid ghost and gradient instabilities and we define Kinetic Matter Mixing independently of the frame metric used to described the action. We study its phenomenological consequences for a ΛCDM background evolution, first analytically on small scales. Then, we compute the matter power spectrum and the angular spectra of the CMB anisotropies and the CMB lensing potential, on all scales. We employ the public version of COOP, a numerical Einstein-Boltzmann solver that implements very general scalar-tensor modifications of gravity. Rather uniquely, Kinetic Matter Mixing weakens gravity on short scales, predicting a lower σ{sub 8} with respect to the ΛCDM case. We propose this as a possible solution to the tension between the CMB best-fit model and low-redshift observables.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Constraints on the Location of the Gamma-ray Emission Region for the Gamma-ray-loud Radio Source GB 1310+487

We employ a single-zone leptonic jet model, with synchrotron, synchrotron self-Compton, and external Compton (EC) processes, to reproduce the quasi-simultaneous multi-wavelength spectral energy distributions in active and quiescent states of the narrow-line gamma-ray-loud radio source GB 1310+487. In the case of the EC process, the external seed photons from both the broad line region (BLR) and the dust torus are considered by assuming that the gamma-ray emission region is located at the outside boundary of the BLR and inside the dust torus. Comparing the energy density of external photon fields U{sub BLR} obtained by model fitting with that constrained from the BLR observations. We find that the location of the gamma-ray-emitting region of GB 1310+487 can be tightly constrained at the outer edge of the BLR (the dissipation distance of the γ-ray emission region from central black hole r{sub diss}∼ a few times of R{sub BLR}). The ratio of magnetic energy and emitting-electron energy in the radiation blob (ϵ{sub B}=L{sub B}/L{sub e}) is gradually increased from Flare 1, to Flare 2, to Post-flare, where the magnetic energy increases and the matter energy decreases. These results suggest that the conversion of the magnetic field and the matter (radiation electrons) energy and the location of the γ-ray emission region (or ambient photon field) may play an important role in different radiation states of GB 1310+487.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Model-based evaluation of school- and non-school-related measures to control the COVID-19 pandemic

The role of school-based contacts in the epidemiology of SARS-CoV-2 is incompletely understood. We use an age-structured transmission model fitted to age-specific seroprevalence and hospital admission data to assess the effects of school-based measures at different time points during the COVID-19 pandemic in the Netherlands. Our analyses suggest that the impact of measures reducing school-based contacts depends on the remaining opportunities to reduce non-school-based contacts. If opportunities to reduce the effective reproduction number (R e ) with non-school-based measures are exhausted or undesired and R e is still close to 1, the additional benefit of school-based measures may be considerable, particularly among older school children. As two examples, we demonstrate that keeping schools closed after the summer holidays in 2020, in the absence of other measures, would not have prevented the second pandemic wave in autumn 2020 but closing schools in November 2020 could have reduced R e below 1, with unchanged non-school-based contacts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Examining polymer‐protein biophysical interactions with small‐angle x‐ray scattering and quartz crystal microbalance with dissipation

Abstract Polymer‐protein hybrids can be deployed to improve protein solubility and stability in denaturing environments. While previous work used robotics and active machine learning to inform new designs, further biophysical information is required to ascertain structure–function behavior. Here, we show the value of tandem small‐angle x‐ray scattering (SAXS) and quartz crystal microbalance with dissipation (QCMD) experiments to reveal detailed polymer‐protein interactions with horseradish peroxidase (HRP) as a test case. Of particular interest was the process of polymer‐protein complex formation under thermal stress whereby SAXS monitors formation in solution while QCMD follows these dynamics at an interface. The radius of gyration ( R g ) of the protein as measured by SAXS does not change significantly in the presence of polymer under denaturing conditions, but thickness and dissipation changes were observed in QCMD data. SAXS data with and without thermal stress were utilized to create bead models of the potential complexes and denatured enzyme, and each model fit provided insight into the degree of interactions. Additionally, QCMD data demonstrated that HRP deforms by spreading upon surface adsorption at low concentration as shown by longer adsorption times and smaller frequency shifts. In contrast, thermally stressed and highly inactive HRP had faster adsorption kinetics. The combination of SAXS and QCMD serves as a framework for biophysical characterization of interactions between proteins and polymers which could be useful in designing polymer‐protein hybrids.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Natural and anthropogenic controls on lake water‐level decline and evaporation‐to‐inflow ratio in the conterminous United States

Abstract Lake water levels are integral to lake function, but hydrologic changes from land and water management may alter lake fluctuations beyond natural ranges. We constructed a conceptual model of multifaceted drivers of lake water levels and evaporation‐to‐inflow ratio (Evap : Inflow). Using a structural equation modeling framework, we tested our model on (1) a national subset of lakes in the conterminous United States with minimal water management to describe natural drivers of lake hydrology and (2) five ecoregional subsets of lakes to explore regional variation in water management effects. Our model fits the national and ecoregional datasets and explained up to 47% of variation in Evap : Inflow, 38% of vertical water level decline, and 79% of horizontal water level decline (littoral exposure). For lakes with minimal water management, Evap : Inflow was related to lake depth ( β = −0.31) and surface inflow ( β = −0.44); vertical decline was related to annual climate (e.g., precipitation β = −0.18) and water management ( β = −0.21); and horizontal decline was largely related to vertical decline ( β = 0.73) and lake morphometry (e.g., depth β = −0.18). Anthropogenic effects varied by ecoregion and likely reflect differences in regional water management and climate. In the West, water management indicators were related to greater vertical decline ( β = 0.38), whereas in the Midwest, these indicators were related to more stable and full lake levels ( β = −0.22) even during drought conditions. National analyses show how human water use interacts with regional climate resulting in contrasting impacts to lake hydrologic variation in the United States.

Fergus, C. Emi↗
DOE OSTI2024

The Phenix‐AlphaFold webservice: Enabling AlphaFold predictions for use in Phenix

Abstract Advances in machine learning have enabled sufficiently accurate predictions of protein structure to be used in macromolecular structure determination with crystallography and cryo‐electron microscopy data. The Phenix software suite has AlphaFold predictions integrated into an automated pipeline that can start with an amino acid sequence and data, and automatically perform model‐building and refinement to return a protein model fitted into the data. Due to the steep technical requirements of running AlphaFold efficiently, we have implemented a Phenix‐AlphaFold webservice that enables all Phenix users to run AlphaFold predictions remotely from the Phenix GUI starting with the official 1.21 release. This webservice will be improved based on how it is used by the research community and the future research directions for Phenix.

Poon, Billy K.↗
DOE OSTI2022

Quantitative XPS of plutonium: Evaluation of the Pu4f peak shape, relative sensitivity factors and estimated detection limits

We report that high-resolution X-ray photoelectron spectra have been acquired from sputter cleaned and in situ oxidized samples of α-plutonium and a face-centred cubic δ-plutonium–gallium alloy. The differences in the Pu4f peak shape in these two materials have been investigated, and the poorly screened satellite peaks have been quantified. Curve fitting parameters for the Pu4p 3/2 , Pu4d 5/2 , Pu4f and Pu6p 3/2 photoelectron peaks are reported, and relative sensitivity factors have been determined. The Pu4f curve fit model has been applied to data acquired using different spectrometers and alloys. Examples of quantification of the plutonium spectra are provided and minimum detection limits are calculated for common impurities in plutonium metal.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anomalies in global SMEFT analyses. A case study of first-row CKM unitarity

Recent developments in the Standard Model analysis of semileptonic charged-current processes involving light quarks have revealed ~ 3σ tensions in Cabibbo universality tests involving meson, neutron, and nuclear beta decays. In this paper, we explore beyond the Standard Model explanations of this so-called Cabibbo Angle Anomaly in the framework of the Standard Model Effective Field Theory (SMEFT), including not only low-energy charged current processes (‘L’), but also electroweak precision observables (‘EW’) and Drell-Yan collider processes (‘C’) that probe the same underlying physics across a broad range of energy scales. The resulting ‘CLEW’ framework not only allows one to test explanations of the Cabibbo Angle Anomaly, but is set up to provide near model-independent analyses with minimal assumptions on the flavor structure of the SMEFT operators. Besides the global analysis, we consider a large number of simpler scenarios, each with a subset of SMEFT operators, and investigate how much they improve upon the Standard Model fit. We find that the most favored scenarios, as judged by the Akaike Information Criterion, are those that involve right-handed charged currents. Additional interactions, namely oblique operators, terms modifying the Fermi constant, and operators involving right-handed neutral currents, play a role if the CDF determination of the W mass is included in the analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

The Momentum Distribution of Liquid ⁴He

We report a high-resolution neutron Compton scattering study of liquid ⁴He under milli-Kelvin temperature control. To interpret the scattering data, we performed Quantum Monte Carlo calculations of the atomic momentum distribution and final state effects for the conditions of temperature and density considered in the experiment. There is excellent agreement between the observed scattering and ab initio calculations of its lineshape at all temperatures. We also used model fit functions to obtain from the scattering data empirical estimates of the average atomic kinetic energy and Bose condensate fraction. These quantities are also in excellent agreement with ab initio calculations. We conclude that contemporary Quantum Monte Carlo methods can furnish accurate predictions for the properties of Bose liquids, including the condensate fraction, close to the superfluid transition temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Enzyme-Assisted Extraction and Pb{sup 2+} Biosorption of Polysaccharide from Cordyceps militaris

The enzyme assisted extraction conditions of polysaccharide from Cordyceps militaris mycelia were firstly investigated by kinetics analysis and the optimal operating was found to be: extraction temperature 40 °C; solid-solvent ratio 1:20; extraction pH 4.0; cellulase concentration 2.0%. The polysaccharide extraction yield was 5.99% under these optimized conditions. Furthermore, a fundamental investigation of the biosorption of Pb{sup 2+} from aqueous solution by the C. militaris polysaccharide was performed under batch conditions. The suitable pH (5.0), polysaccharide concentration (0.20 g L{sup −1}), initial Pb{sup 2+} concentration (300 mg L{sup −1}) and contact time (40 min) were outlined to enhance Pb{sup 2+} biosorption from aqueous medium. The Langmuir isotherm model and pseudo first order kinetic model fitted well to the data of Pb{sup 2+} biosorption, suggesting the biosorption of Pb{sup 2+} onto C. militaris polysaccharide was monolayer biosorption and physical adsorption might be the rate-limiting step that controlled the adsorption process. FTIR analysis showed that the main functional groups of C. militaris polysaccharide involved in adsorption process were carbonyl, carboxyl, and hydroxyl groups.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Modelling and Optimization of Uranium (VI) Ions Adsorption Onto Nano-ZnO/Chitosan Bio-composite Beads with Response Surface Methodology (RSM)

Nano-ZnO-chitosan bio-composite beads were prepared for the sorption of UO{sub 2}{sup 2+} from aqueous media. The resulting nano-ZnO/CTS bio-composite beads were characterized by TEM, XRD etc. The sorption of UO{sub 2}{sup 2+} by bio-composite beads was optimized using RSM. The correlation between four variables was modelled and studied. According to RSM data, correlation coefficients (R{sup 2} = 0.99) and probability F-values (F = 2.24 × 10{sup − 10}) show that the model fits the experimental data well. Adsorption capacity for nano-ZnO/CTS bio-composite beads was obtained at 148.7 mg/g under optimum conditions. The results indicate that nano-ZnO/CTS bio-composite beads are appropriate for the adsorption of UO{sub 2}{sup 2+} ions from aqueous media. Also, the suitability of adsorption values to adsorption isotherms was researched and thermodynamic data were calculated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗