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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The Power of Exclusion using Automated Osteometric Sorting: Pair‐Matching,

Abstract This study compares the original pair‐matching osteometric sorting model ( J Forensic Sci 2003 ;48:717) against two new models providing validation and performance testing across three samples. The samples include the Forensic Data Bank, USS Oklahoma , and the osteometric sorting reference used within the Defense POW / MIA Accounting Agency. A computer science solution to generating dynamic statistical models across a commingled assemblage is presented. The issue of normality is investigated showing the relative robustness against non‐normality and a data transformation to control for normality. A case study is provided showing the relative exclusion power of all three models from an active commingled case within the Defense POW / MIA Accounting Agency. In total, 14,357,220 osteometric t ‐tests were conducted. The results indicate that osteometric sorting performs as expected despite reference samples deviating from normality. The two new models outperform the original, and one of those is recommended to supersede the original for future osteometric sorting work.

Lynch, Jeffrey James↗
DOE OSTI2015

Developing 226 Ra and 227 Ac age-dating techniques for nuclear forensics to gain insight from concordant and non-concordant radiochronometers

The model age or ‘date of purification’ of a nuclear material is an important nuclear forensic signature. In this study, chemical separation and MC-ICP-MS measurement techniques were developed for 226 Ra and 227 Ac: grand-daughter nuclides in the 238 U and 235 U decay chains respectively. The 230 Th- 234 U, 226 Ra- 238 U, 231 Pa- 235 U, and 227 Ac- 235 U radiochronometers were used to calculate model ages for CRM-U100 standard reference material and two highly-enriched pieces of uranium metal from the International Technical Working Group Round Robin 3 Exercise. In conclusion, the results demonstrate the accuracy of the 226 Ra- 238 U and 227 Ac- 235 U chronometers and provide information about nuclide migration during uranium processing.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2019

Pressed copper and gold-plated copper contacts at low temperatures – A review of thermal contact resistance

Cryogenic systems that utilize cryocoolers with conduction cooling for attaining temperatures of 4.2 K and below routinely employ mechanically pressed components of copper to form the heat conduction path. To help with the design of such systems, the present paper introduces thermal contact resistance data of pressed copper-copper and gold-plated copper-copper contacts from nearly twenty measurement programs that span across past fifty years. Relevant theoretical models of thermal contact resistance are briefly reviewed and compared with the experimental data. Gold-plated copper contacts display reasonable trend with the models, which may serve as a design reference for such contacts. A few measurement techniques are also summarized that enable quick characterization of thermal contacts at low temperatures.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Modeling of thermal pressurization in tight claystone using sequential THM coupling: Benchmarking and validation against in-situ heating experiments in COx claystone

We apply thermoporoelasticity and a sequentially coupling technique for modeling thermally-driven coupled Thermo-Hydro-Mechanical (THM) processes in tight claystone. A THM benchmark case with a corresponding analytic solution for thermoporoelasticity under a constant heat loading verifies the model. Thereafter, two in situ heating experiments are simulated for model validation: a smaller-scale heating experiment (TED experiment) and a larger-scale experiment (ALC experiment) in Callovo-Oxfordian (COx) claystone at the Meuse/Haute-Marne underground research laboratory in France. The model exhibits good performance to match the observed temperature and pore pressure evolution for the smaller-scale TED experiment. For the larger-scale ALC experiment, general trends of thermal-pressurization are captured in the modeling, but pressure is underestimated at some monitoring points during cool-down. This indicates that the THM response in the field may be affected by the variability of rock's properties or irreversible or time-dependent mechanical processes that are not included in the current thermoporoelastic model. The main contributions of this work are as follows: (1) we verify and validate the numerical simulator, TOUGH-FLAC, to be a valuable coupled THM modeling tool; (2) prove that the laboratory determined material parameters can be used as reference values for upscaling experiments. However, to better identify and quantify THM processes with modeling of in situ tests, more emphasize should be dedicated to obtaining high-quality mechanical deformation data.

58 GEOSCIENCES↗
DOE OSTI2023

Data-Driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory

The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced-density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can enable large-scale calculations on such systems, the quality of the solution is limited by the fact that only a subset of known necessary N-representability constraints can be applied to the 2RDM in practical calculations. Here, we demonstrate that violations of partial three-particle (T1 and T2) N-representability conditions, which can be evaluated with knowledge of only the 2RDM, can serve as physics-based features in a machine-learning (ML) protocol for improving energies from v2RDM calculations that consider only two-particle (PQG) conditions. Proof-of-principle calculations demonstrate that the model yields substantially improved energies, relative to reference values from configuration-interaction-based calculations.

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

Teaching a neural network to attach and detach electrons from molecules

Abstract Interatomic potentials derived with Machine Learning algorithms such as Deep-Neural Networks (DNNs), achieve the accuracy of high-fidelity quantum mechanical (QM) methods in areas traditionally dominated by empirical force fields and allow performing massive simulations. Most DNN potentials were parametrized for neutral molecules or closed-shell ions due to architectural limitations. In this work, we propose an improved machine learning framework for simulating open-shell anions and cations. We introduce the AIMNet-NSE (Neural Spin Equilibration) architecture, which can predict molecular energies for an arbitrary combination of molecular charge and spin multiplicity with errors of about 2–3 kcal/mol and spin-charges with error errors ~0.01e for small and medium-sized organic molecules, compared to the reference QM simulations. The AIMNet-NSE model allows to fully bypass QM calculations and derive the ionization potential, electron affinity, and conceptual Density Functional Theory quantities like electronegativity, hardness, and condensed Fukui functions. We show that these descriptors, along with learned atomic representations, could be used to model chemical reactivity through an example of regioselectivity in electrophilic aromatic substitution reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Computing thermal Wigner densities with the phase integration method

We discuss how the Phase Integration Method (PIM), recently developed to compute symmetrized time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)], can be adapted to sampling/generating the thermal Wigner density, a key ingredient, for example, in many approximate schemes for simulating quantum time dependent properties. PIM combines a path integral representation of the density with a cumulant expansion to represent the Wigner function in a form calculable via existing Monte Carlo algorithms for sampling noisy probability densities. The method is able to capture highly non-classical effects such as correlation among the momenta and coordinates parts of the density, or correlations among the momenta themselves. By using alternatives to cumulants, it can also indicate the presence of negative parts of the Wigner density. Both properties are demonstrated by comparing PIM results to those of reference quantum calculations on a set of model problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

On the applicability of the standard kinetic theory to the study of nanoplasmas

Kinetic theory applies to systems with a large number of particles, while nanoplasma generated by the interaction of ultra–short laser pulses with atomic clusters are systems composed by a relatively small number (10{sup 2} ÷ 10{sup 4}) of electrons and ions. In the paper, the applicability of the kinetic theory for studying nanoplasmas is discussed. In particular, two typical phenomena are investigated: the collisionless expansion of electrons in a spherical nanoplasma with immobile ions and the formation of shock shells during Coulomb explosions. The analysis, which is carried out comparing ensemble averages obtained by solving the exact equations of motion with reference solutions of the Vlasov-Poisson model, shows that for the dynamics of the electrons the error of the usually employed models is of the order of few percents (but the standard deviation in a single experiment can be of the order of 10%). Instead, special care must be taken in the study of shock formation, as the discrete structure of the electric charge can destroy or strongly modify the phenomenon.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Excitation correlation photoluminescence in the presence of Shockley-Read-Hall recombination

Excitation correlation photoluminescence (ECPL) measurements are often analyzed in the approximation of a cross correlation of charge carrier populations generated by the two delayed pulses. In semiconductors, this approach is valid for a linear non-radiative recombination path, but not for a non-linear recombination rate as in the general Shockley-Read-Hall recombination scenario. Here, the evolution of the ECPL signal was studied for deep trap recombination following Shockley-Read-Hall statistics. Analytic solutions can be obtained for a fast minority trapping regime and steady state recombination. For the steady state case, our results show that the quadratic radiative term plays only a minor role, and that the shape of the measured signal is mostly determined by the non-linearity of the recombination itself. We find that measurements with unbalanced intense pump and probe pulses can directly provide information about the dominant non-radiative recombination mechanism. The signal traces follow the charge carrier concentrations, despite the complex origins of the signal, thus showing that ECPL can be applied to study charge carrier dynamics in semiconductors without requiring elaborate calculations. The model is compared with measurements on a reference sample with alternating layers of InGaAs/InAlAs that were additionally cross-checked with time resolved optical pump terahertz probe measurements and found to be in excellent agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electron mobility enhancement in (100) oxygen-inserted silicon channel

High performance improvement (+88% in peak G{sub m} and >30% in linear and saturation region drain currents) was observed for N-MOSFETs with Oxygen-Inserted (OI) Si channel. From TCAD analysis of the C-V measurement data, the improvement was confirmed to be due to electron mobility enhancement of the OI Si channel (+75% at N{sub inv} = 4.0 × 10{sup 12} cm{sup −2} and +25% at N{sub inv} = 8.0 × 10{sup 12} cm{sup −2}). Raman and high-resolution Rutherford backscattering measurements confirmed that negligible strain is induced in the OI Si layer, and hence, it cannot be used to explain the origin of mobility improvement. Poisson-Schrödinger based quantum mechanical simulation was performed, taking into account phonon, surface roughness and Coulomb scatterings. The OI layer was modeled as a “quasi barrier” region with reference to the Si conduction band edge to confine inversion electrons. Simulation explains the measured electron mobility enhancement as the confinement effect of inversion electrons while the formation of an super-steep retrograde well doping profile in the channel (as a result of dopant diffusion blocking effect accompanied by introduction of the OI layer) also contributes 50%–60% of the mobility improvement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optical modeling and physical performances evaluations for the JT-60SA ECRF antenna

The purpose of this work is the optical modeling and physical performances evaluations of the JT-60SA ECRF launcher system. The beams have been simulated with the electromagnetic code GRASP® and used as input for ECCD calculations performed with the beam tracing code GRAY, capable of modeling propagation, absorption and current drive of an EC Gaussion beam with general astigmatism. Full details of the optical analysis has been taken into account to model the launched beams. Inductive and advanced reference scenarios has been analysed for physical evaluations in the full poloidal and toroidal steering ranges for two slightly different layouts of the launcher system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Physics-informed machine learning for inorganic scintillator discovery

Applications of inorganic scintillators—activated with lanthanide dopants, such as Ce and Eu—are found in diverse fields. As a strict requirement to exhibit scintillation, the 4f ground state (with the electronic configuration of [Xe]4 f n 5 d 0 ) and 5 d 1 lowest excited state (with the electronic configuration of [Xe]4 f n–1 5 d 1 ) levels induced by the activator must lie within the host bandgap. Here we introduce a new machine learning (ML) based search strategy for high-throughput chemical space explorations to discover and design novel inorganic scintillators. Building upon well-known physics-based chemical trends for the host dependent electron binding energies within the 4 f and 5 d 1 energy levels of lanthanide ions and available experimental data, the developed ML model—coupled with knowledge of the vacuum referred valence and conduction band edges computed from first principles—can rapidly and reliably estimate the relative positions of the activator’s energy levels relative to the valence and conduction band edges of any given host chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A 0.8-2.4 μm Transmission spectrum of the hot Jupiter CoRoT-1b

Hot Jupiters with brightness temperatures ≳2000 K can have TiO and VO molecules as gaseous species in their atmospheres. The TiO and VO molecules can potentially induce temperature inversions in hot Jupiter atmospheres and also have an observable signature of large optical to infrared transit depth ratios. Previous transmission spectra of very hot Jupiters have shown a lack of TiO and VO, but only in planets that also appear to lack temperature inversions. We measure the transmission spectrum of CoRoT-1b, a hot Jupiter that was predicted to have a temperature inversion potentially due to significant TiO and VO in its atmosphere. We employ the multi-object spectroscopy method using the SpeX and MORIS instruments on the Infrared Telescope Facility (IRTF) and the Gaussian process method to model red noise. By using a simultaneous reference star on the slit for calibration and a wide slit to minimize slit losses, we achieve transit depth precision of 0.03%-0.09%, comparable to the atmospheric scale height but detect no statistically significant molecular features. We combine our IRTF data with optical CoRoT transmission measurements to search for differences in the optical and near-infrared absorption that would arise from TiO/VO. Our IRTF spectrum and the CoRoT photometry disfavor a TiO/VO-rich spectrum for CoRoT-1b, suggesting that the atmosphere has another absorber that could create a temperature inversion or that the blackbody-like emission from the planet is due to a spectroscopically flat cloud, dust, or haze layer that smoothes out molecular features in both CoRoT-1b's emission and transmission spectra. This system represents the faintest planet hosting star (K = 12.2) with a measured planetary transmission spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Results from the FOCAL Experiment Campaign 1: Turbine Control Co-Design

This paper summarizes the scaling approach and results from the first experimental campaign of the Floating Offshore-wind and Controls Advanced Laboratory (FOCAL) Experimental Program, which is focused on developing public data sets to support the validation of numerical models for floating wind control co-design. A 1:70 Froude-scale performance-matched model of the IEA Wind 15-MW reference turbine was designed, built, and characterized on a fixed base. The National Renewable Energy Laboratory's Reference Open-Source COntroller (ROSCO) was integrated into the scale testing to examine the impact advanced turbine and generator control strategies have on turbine performance and loads, enabling validation of control strategies for floating wind design optimization.

17 WIND ENERGY↗
DOE OSTI2019

The impact of climate mitigation measures on near term climate forcers

Here we quantify the regional co-benefits to future air quality on annual to daily mean timescales from implementing mitigation measures to stabilise future climate. Two consistent future emissions pathways are used within the composition-climate model HadGEM3-UKCA: one is a reference pathway of future economic growth and development (REF), whilst the Representative Concentration Pathway 4.5 (RCP4.5) assumes the same development pathway but stabilises anthropogenic radiative forcing at 4.5 W m -2 in 2100. Implementing greenhouse gas mitigation measures in RCP4.5 reduces global mean air pollutant emissions by up to 30% in the 2050s, in addition to mitigating climate. Annual mean surface concentrations of ozone and PM 2.5 decrease by 10-20% from the combined reductions in emissions and climate change. The number of days exceeding the World Health Organization’s (WHO) daily mean air quality standards are reduced by up 47 days for ozone and 15 days for PM 2.5 over different world regions. The air quality co-benefits from mitigation measures are mainly achieved from reductions in anthropogenic emissions, although benefits can be offset due to changes in climate. In terms of anthropogenic climate forcing, while the reduction in global mean effective radiative forcing (ERF) in 2050, relative to the present day, due to enacting carbon dioxide mitigation measures (-0.43 Wm -2 ) is enhanced by decreases in tropospheric ozone (-0.26 Wm -2 ) and methane (-0.2 W m -2 ), it is partially offset by a positive aerosol ERF from reductions in aerosols (+0.35 Wm -2 ). This study demonstrates that policies to mitigate climate change have added co-benefits for global and regional air quality on annual to daily timescales. However, the effectiveness of the greenhouse gas policies in reducing anthropogenic climate forcing is reduced in the near-term due to the combined changes in ozone and aerosols.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

IMAGING DISCOVERY OF THE DEBRIS DISK AROUND HIP 79977

We present Subaru/HiCIAO H-band high-contrast images of the debris disk around HIP 79977, whose presence was recently inferred from an infrared excess. Our images resolve the disk for the first time, allowing characterization of its shape, size, and dust grain properties. We use angular differential imaging (ADI) to reveal the disk geometry in unpolarized light out to a radius of {approx}2'', as well as polarized differential imaging to measure the degree of scattering polarization out to {approx}1.''5. In order to strike a favorable balance between suppression of the stellar halo and conservation of disk flux, we explore the application of principal component analysis to both ADI and reference star subtraction. This allows accurate forward modeling of the effects of data reduction on simulated disk images, and thus direct comparison with the imaged disk. The resulting best-fit values and well-fitting intervals for the model parameters are a surface brightness power-law slope of S{sub out} = -3.2[ - 3.6, -2.9], an inclination of i = 84 Degree-Sign [81 Degree-Sign , 86 Degree-Sign ], a high Henyey-Greenstein forward-scattering parameter of g = 0.45[0.35, 0.60], and a non-significant disk-star offset of u = 3.0[ - 1.5, 7.5] AU = 24[ - 13, 61] mas along the line of nodes. Furthermore, the tangential linear polarization along the disk rises from {approx}10% at 0.''5 to {approx}45% at 1.''5. These measurements paint a consistent picture of a disk of dust grains produced by collisional cascades and blown out to larger radii by stellar radiation pressure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter

Finite-temperature density functional theory (FT-DFT) has become a standard tool for first principles calculations of the properties of warm dense matter (WDM) relevant to high-energy density physics (HEDP) applications. In this work we introduce theoretical grounds of thermal hybrid exchange-correlation (XC) functionals within the generalized Mermin-Kohn-Sham scheme for an improved description of WDM. Building on the previously developed KSDT (Karasiev-Sjostrom-Dufty-Trickey) [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)] local density approximation (LDA) and the KDT16 (Karasiev-Dufty-Trickey 2016) [Karasiev et al., Phys. Rev. Lett. 120, 076402 (2018)] generalized-gradient approximation (GGA) XC free-energy density functionals, we construct a new thermal hybrid XC functional, referred to here as KDT0. The KDT0 model at low temperature reduces to the popular ground-state PBE0 hybrid due to properties of the used KDT16 density functional approximation. Application to static calculations of electronic band gap and band structure at a wide range of temperatures for various systems of interest to HEDP show that KDT0 provides a significant improvement to the lower LDA and GGA rung XC functionals and to the ground-state PBE0 hybrid.

36 MATERIALS SCIENCE↗