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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Residual Stress and Opening-Mode Fracture Analysis of Multilayered Structures Subjected to Thermal Loading

Temperature change after formation commonly results in thermal residual stress in multilayered structures due to the different thermal and mechanical properties of each layer. In this paper, a three-dimensional (3D) elastic model is developed to study the residual stress and opening-mode fractures (OMFs) in a multilayered structure consisting of arbitrary number of layers under temperature change. The general solution of displacement field in the multilayered structure is derived by solving the elastic boundary value problem. In order to verify the proposed model, the elastic field in the advanced polymeric solar reflectors that consist of four layers is solved by applying the present model and compared with the finite-element (FE) simulation. In addition, parametric studies are conducted to investigate the effect of the thickness ratio between each layer on the accuracy of the developed model. As a result, based on the obtained elastic field, the fracture energy release rate (ERR) in the surface layer of the advanced polymeric reflector is obtained and used to study the fracture initiation, infilling, and saturation successfully.

36 MATERIALS SCIENCE↗
DOE OSTI2016

H{sub 2}O–mediated trimerization of H{sub 2}SO{sub 4}: A computational study and comparison with experimental data

In the present paper, the formation of stable hydrated (H{sub 2}SO{sub 4}){sub 3}(H{sub 2}O){sub n} clusters has been studied using the Density Functional Theory (DFT) at PW91PW91/6-311++(3df,3pd) level. We have found that the hydration of H{sub 2}SO{sub 4} trimers is stronger than that of H{sub 2}SO{sub 4} dimers and tends to decrease at large hydration numbers. We have shown that the affinity of H{sub 2}SO{sub 4} to (H{sub 2}SO{sub 4}){sub 2}(H{sub 2}O){sub n} is much higher than that H{sub 2}SO{sub 4} to (H{sub 2}SO{sub 4}) (H{sub 2}O){sub n}. We have compared the equilibrium constants of H{sub 2}O–mediated trimerization of H{sub 2}SO{sub 4} obtained using PW91PW91/6-311++(3df,3pd) method with experimental data and found that theory and experimentation are in good agreement. The new thermochemical data can be used in a wide range of nucleation studies and can be utilized for the development of quantum-based models of nucleation rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Simulations of nonradiative processes in semiconductor nanocrystals

The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron–hole and exciton–phonon interactions, is a great challenge for modern computational science. These NCs typically contain thousands of atoms and tens of thousands of valence electrons with discrete spectra at low excitation energies, similar to atoms and molecules, that converge to the continuum bulk limit at higher energies. Computational methods developed for molecules are limited to very small nanoclusters, and methods for bulk systems with periodic boundary conditions are not suitable due to the lack of translational symmetry in NCs. This perspective focuses on our recent efforts in developing a unified atomistic model based on the semiempirical pseudopotential approach, which is parameterized by first-principle calculations and validated against experimental measurements, to describe two of the main nonradiative relaxation processes of quantum confined excitons: exciton cooling and Auger recombination. Here, we focus on the description of both electron–hole and exciton–phonon interactions in our approach and discuss the role of size, shape, and interfacing on the electronic properties and dynamics for II–VI and III–V semiconductor NCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A new paradigm for the molecular basis of rubber elasticity

The molecular basis for rubber elasticity is arguably the oldest and one of the most important questions in the field of polymer physics. The theoretical investigation of rubber elasticity began in earnest almost a century ago with the development of analytic thermodynamic models, based on simple, highly-symmetric configurations of so-called Gaussian chains, i.e. polymer chains that obey Markov statistics. Numerous theories have been proposed over the past 90 years based on the ansatz that the elastic force for individual network chains arises from the entropy change associated with the distribution of end-to-end distances of a free polymer chain. There are serious philosophical objections to this assumption and others, such as the assumption that all network nodes undergo affine motion and that all of the network chains have the same length. Recently, a new paradigm for elasticity in rubber networks has been proposed that is based on mechanisms that originate at the molecular level. Using conventional statistical mechanics analyses, quantum chemistry, and molecular dynamics simulations, the fundamental entropic and enthalpic chain extension forces for polyisoprene (natural rubber) have been determined, along with estimates for the basic force constants. Concurrently, the complex morphology of natural rubber networks (the joint probability density distributions that relate the chain end-to-end distance to its contour length) has also been captured in a numerical model. When molecular chain forces are merged with the network structure in this model, it is possible to study the mechanical response to tensile and compressive strains of a representative volume element of a polymer network. As strain is imposed on a network, pathways of connected taut chains, that completely span the network along strain axis, emerge. Although these chains represent only a few percent of the total, they account for nearly all of the elastic stress at high strain. Here we provide a brief review of previous elasticity theories and their deficiencies, and present a new paradigm with an emphasis on experimental comparisons.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development, Verification, and Validation of an OpenFOAM-Based Solver for Modeling Inertial Fusion Energy Chambers

Our work seeks to introduce a computational tool tailored to the physics of inertial fusion energy chambers, in particular, those concepts based on thick liquid walls. In this approach, the structural materials are protected by several neutron mean-free-paths of renewable liquid and thus will be able to survive much longer than un-shielded walls, with virtually all structures lasting for the life of the plant and enabling the use of commercially available and qualified materials. The OpenFOAM-based solver named rhoCentralFoam has been used as a starting point. rhoCentralFoam belongs to the standard OpenFOAM solver toolset. It is a high-speed, explicit compressible flow solver with shock-capturing capability. While the main features have been retained, the solver had to be restructured to make use of tabular data for equations of states, a necessary addition to model the complex thermo-physical properties of ionized gasses. This entailed the need to change the independent state variables used by the solver, resulting in a new thermodynamic library and slightly different solution algorithm. Moreover, a radiation heat transfer model based on the P-1 approximation was added to the solver. The solver is verified against an analytical solution from the Sedov-Taylor-Neumann test problem to showcase the ability of the hydrodynamic solvers to handle strong shocks, whereas the P-1 model was verified using a simple one-dimensional problem with an analytical solution. Additionally, a validation case involving shock-wave propagation through jet array is presented, and the results are compared with experimental data from the open literature. Lastly, in order to showcase the utility of the solver for practical cases, we applied the refined solver to two representative scenarios: gas venting within the HYLIFE-II chamber and the compression of the gas following the partial ablation of the liquid wall.

Chamber dynamics↗
DOE OSTI2018

The Higgs Factory muon collider superconducting magnets and their protection against beam decay radiation

We report a low-energy medium-luminosity Muon Collider (MC) is being studied as a possible Higgs Factory (HF). Electrons from muon decays will deposit more than 300 kW in superconducting (SC) magnets of the HF collider ring. This imposes significant challenges to SC magnets used in the HF storage ring (SR) and interaction regions (IR). Conceptual designs of SC dipole and quadrupole magnets are described which provide high operating gradient and field in a large aperture to accommodate the large size of muon beams (due to low β*), as well as a cooling system to intercept the large heat deposition from the showers induced by decay electrons. The distribution of heat deposition in the main elements of HF SR lattice requires large-aperture magnets to accommodate thick high-Z absorbers to protect the SC coils. Based on the developed MARS15 model and intensive simulations, a sophisticated protection system from radiation was designed for the collider SR and IR to bring the peak power density in the SC coils well below the quench limit and reduce the dynamic heat deposition in the cold mass of SC magnets by a factor of 100. The radiation protection system consists of tight tungsten masks in the magnet interconnect regions and elliptical tungsten liners in the magnet aperture optimized for each magnet. Lastly, these elements reduce also the background particle fluxes in the collider detector.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Cosmology from weak lensing, galaxy clustering, CMB lensing, and tSZ – I. 10 × 2pt modelling methodology

ABSTRACT The overlap of galaxy surveys and cosmic microwave background (CMB) experiments presents an ideal opportunity for joint cosmological data set analyses. In this paper we develop a halo model-based method for the first joint analysis combining these two experiments using 10 correlated two-point functions (10 × 2pt) derived from galaxy position, galaxy shear, CMB lensing convergence, and Compton-y fields. We explore this method using the Vera Rubin Observatory Legacy Survey of Space and Time (LSST) and the Simons Observatory (SO) as examples. We find such LSS × CMB joint analyses lead to significant improvement in Figure-of-Merit of Ωm and S8 over the constraints from using LSS-only probes within Λ cold dark matter (ΛCDM) model. We identify that the shear–y and y–y correlations are the most valuable additions when thermal Sunyaev–Zel’dolvich (tSZ) is included. We further identify the dominant sources of halo model uncertainties in the small-scale modelling, and investigate the impact of halo self-calibration due to the inclusion of small-scale tSZ information.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Tune compensation in nearly scaling fixed field alternating gradient accelerators

In this paper, we investigate the stability of the particle trajectories in fixed field alternating gradient accelerators (FFAs) in the presence of field errors. The emphasis is on the scaling radial sector FFA type: A collaboration work is ongoing in view of better understanding the properties of the 150 MeV scaling FFA at Kyoto University Institute for Integrated Radiation and Nuclear Science in Japan and progress toward high-intensity operation. Analysis of certain types of field imperfections revealed some interesting features that required the development of an analytical model based on the scalloping angle of the orbits. This helped explain some of the experimental results as well as generalize the concept of a scaling FFA to a nonscaling one for which the tune variations obey a well-defined law. Based on this, a compensation scheme of tune variations in imperfect scaling FFAs is presented. This is the cornerstone of a novel concept of a fixed tune FFA in which the scaling is not achieved at every azimuthal position of the ring but rather in an average sense.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Determination of the beam-spin asymmetry of deuteron photodisintegration in the energy region Eγ=1.1 –2.3 GeV

The beam-spin asymmetry, Σ, for the reaction γd→ΣΣpn has been measured using the CEBAF Large Acceptance Spectrometer (CLAS) at the Thomas Jefferson National Accelerator Facility (JLab) for six photon-energy bins, between 1.1 and 2.3 GeV, and proton angles in the center-of-mass frame, Θ c.m. , between 25° and 160°. These are the first measurements of beam-spin asymmetries at Θ c.m. =90° for photon-beam energies above 1.6 GeV, and the first measurements for angles other than Θ c.m. =90°. The angular and energy dependence of Σ is expected to aid in the development of QCD-based models to understand the mechanisms of deuteron photodisintegration in the transition region between hadronic and partonic degrees of freedom, where both effective field theories and perturbative QCD cannot make reliable predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Amorphous Indium Oxide Channel FEFETs With Write Voltage of 0.9 V and Endurance >10 12 for Refresh-Free Embedded Memory

This work presents, for the first time, a back-end-of-the-line (BEOL)-compatible W-doped indium oxide (IWO) ferroelectric field-effect transistor (FEFET) with a record-low operating voltage below 0.9 V and a write speed of 20 ns while achieving a transient read current window (CW) ratio ( I LVT /I HVT ) greater than 10 4 . The device also exhibits exceptional reliability characteristics such as: 1) measured bipolar write endurance up to 10 12 cycles; 2) a fast read speed of 50 ns; 3) read endurance surpassing 10 12 cycles; and 4) retention exceeding 10 4 s at 85 ∘ C. Furthermore, a physics-based numerical model has been developed to investigate the nanoscale characteristics of BEOL FEFET devices, leveraging nucleation-limited switching in HfO 2 ferroelectrics and dc characterization to extract material and channel parameters for accurate device simulation. The simulation uncovers the stochastic switching behavior of BEOL amorphous oxide semiconductor (AOS) FEFETs and demonstrates an intrinsic switching time as low as 1 ps, highlighting the potential of BEOL AOS FEFETs for ultrafast memory applications. These results establish AOS FEFETs as a compelling candidate for high-density embedded memory applications for last-level cache (LLC) (L4) in advanced CMOS technology nodes.

1-V ferroelectric field-effect transistor (FEFET)↗
DOE OSTI2025

Corrosion of Rare-Earth Disilicate Environmental Barrier Coatings in Gas Turbine Environments—Part 2: Microstructure Model

A model for the volatization of ytterbium disilicate (YbDS) by water vapor is developed. The new model is based on the Deal & Grove theory of the thermal oxidation of silicon [1], generalized here to account for the multi-step, second-order chemical reactions for silica depletion, multi-component mixture effects, and the unsteady porous microstructural evolution of the corroded inner zone. With the new model, the fundamental kinetic rate and standard porous media parameters are determined using the atmospheric steam jet impingement experiment of Ridley & Opila [2] and compared to results from the original Deal & Grove model. Fixing the input parameters in each respective model, a validation study (blind prediction) is presented for the high Reynolds number (1 × 105) and high pressure (14.7 atm) burner rig experiment of Wan et al. [3].

Cha, Chong M [Rolls Royce]↗
DOE OSTI2019

High fidelity ultrasound imaging of concrete structures

As plans are made to extend licenses for the aging fleet of commercial nuclear power plants for periods of sixty years and beyond, research into the long-term integrity of their concrete structures has increased. Ultrasound tomography is a useful tool for nondestructive evaluation of these concrete structures. Typically, pulse-echo measurements are made over a large surface and are processed using a reconstruction algorithm, producing a 3D image of the structure that highlights embedded defects. These measurements are processed using a delay-and-sum algorithm such as the synthetic aperture focusing technique (SAFT). Oak Ridge National Laboratory is developing novel ultrasound model-based image reconstruction (U-MBIR) algorithms to improve the imaging capability of pulse-echo ultrasound array imagers. U-MBIR is an inversion technique that reconstructs the sample under test from the ultrasound measurements by formulating and solving a mathematical optimization problem using two sets of terms: one set ensures that the reconstruction matches measured data based on a model for the physics of beam propagation with the noise in the detector, and another set ensures that the reconstruction has certain properties based on a model for the object being scanned. This paper compares three techniques: SAFT, frequency-banded SAFT (FB-SAFT), and U-MBIR. The U-MBIR method produces higher quality images of the underlying concrete structures compared to the images produced using SAFT and FB-SAFT from the same set of measurements. This paper also illustrates the detection of various defects with higher confidence due to the lower noise and artifact-free U-MBIR images.

Ezell, N Dianne↗
DOE OSTI2015

SU-E-I-25: Quantification of Coronary Artery Cross-Sectional Area in CT Angiography Using Integrated Density: A Simulation Study

Purpose: To develop a physics-based model for accurate quantification of the cross-sectional area (CSA) of coronary arteries in CT angiography by measuring the integrated density to account for the partial volume effect. Methods: In this technique the integrated density of the object as compared with its local background is measured to account for the partial volume effect. Normal vessels were simulated as circles with diameters in the range of 0.1–3mm. Diseased vessels were simulated as 2, 3, and 4mm diameter vessels with 10–90% area stenosis, created by inserting circular plaques. A simplified two material model was used with the lumen as 8mg/ml Iodine and background as lipid. The contrast-to-noise ratio between lumen and background was approximately 26. Linear fits to the known CSA were calculated. The precision and accuracy of the measurement were quantified using the root-mean-square fit deviations (RMSD) and errors to the known CSA (RMSE). Results compared to manual segmentation of the vessel lumen. To assess the impact of random variations, coefficients of variation (CV) from 10 simulations for each vessel were computed to determine reliability. Measurements with CVs less than 10% were considered reliable. Results: For normal vessels, the precision and accuracy of the integrated density technique were 0.12mm{sup 2} and 0.28mm{sup 2}, respectively. The corresponding results for manual segmentation were 0.27mm{sup 2} and 0.43mm{sup 2}. For diseased vessels, the precision and accuracy of the integrated density technique were 0.14mm{sup 2} and 0.19mm{sup 2}. Corresponding results for manual segmentation were 0.42mm{sup 2} and 0.71mm{sup 2}. Reliable CSAs were obtained for normal vessels with diameters larger than 1 mm and for diseased vessels with area as low as 1.26mm2. Conclusion: The CSA based on integrated density showed improved precision and accuracy as compared with manual segmentation in simulation. These results indicate the potential of using integrated density to quantify CSA of coronary arteries in CT angiography.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Assessment of Influence of Voids on Phase II Mining Safety at Artemievsk Deposit

Based on the developed parametric model of mined-out area in Artemievsk Mine, parameters and anticipated size of accumulated voids and exposures within the limits of Phase I mining are determined. Stability of underground excavations is estimated by the data of 3D modeling of rock mass stress state. Implementation of recommendations will allow safe completion of Phase I and transition to Phase II mining.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Violation of Local Electroneutrality in the Quantum Well of a Semiconductor Laser with Asymmetric Barrier Layers

A self-consistent model for calculating the threshold and high-power characteristics of semiconductor quantum well lasers with asymmetric barrier layers is developed. The model, which is based on a system of rate equations, uses the universal condition of global charge neutrality in the laser structure. The electron and hole concentrations in the waveguide region and in the quantum well (QW) and the concentration of photons of stimulated emission are calculated. The local neutrality in the QW is shown to be strongly violated, especially at high injection currents. The violation of neutrality in a QW makes the electron and hole concentrations there dependent on the injection current under lasing conditions: in the structures under consideration, the electron concentration in the QW decreases while the hole concentration increases with increasing injection current. In the case of the ideal functioning of asymmetric barrier layers, when electron–hole recombination in the waveguide region is completely suppressed, the violation of neutrality in the QW has almost no effect on the dependence of the output optical power on the injection current: the quantum efficiency is close to unity and the light–current characteristic is linear. Nevertheless, the violation of neutrality in the QW causes weakening of the temperature dependence of the threshold current and, hence, an increase in the characteristic temperature T{sub 0} of the laser.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling a High-Temperature Electrochemically Driven Water-Gas-Shift Process Using a Mixed-Conducting Membrane without External Electrical Power

This paper develops a model to predict and interpret the performance of an elevated-temperature, electrochemical, membrane-assisted, water-gas-shift process. The process uses separated feed streams of H 2 O and CO to produce separated streams of H 2 and CO 2 , without an external electrical power source. The dense ceramic membrane is mixed ionic-electronic-conducting (MIEC) gadolinium-doped ceria (GDC) and the porous composite electrodes are Ni-YSZ. At elevated temperature, GDC conducts both oxygen ions and small polarons. The present process uses chemical potential to drive the process. Electrochemical oxidation of CO proceeds within the composite anode and H 2 O reduction proceeds within the composite cathode. At high temperature (e.g., T > 700 °C), GDC has significant electronic leakage in the form of a reduced-cerium small polaron, which supports the charge-transfer reactions. In a typical electrolyzer or fuel cell, this leakage is significantly problematic. However, the present process depends on the leakage current to complete the electrochemical circuit. Model development and validation is based on measured material properties and reactor performance. Potential applications include using CO-rich blast-furnace off gases in steel processing, producing separated streams of H 2 and CO 2 .

Zhu, Huayang↗
DOE OSTI2016

Phase space effects on fast ion distribution function modeling in tokamaks

Integrated simulations of tokamak discharges typically rely on classical physics to model energetic particle (EP) dynamics. However, there are numerous cases in which energetic particles can suffer additional transport that is not classical in nature. Examples include transport by applied 3D magnetic perturbations and, more notably, by plasma instabilities. Focusing on the effects of instabilities, ad-hoc models can empirically reproduce increased transport, but the choice of transport coefficients is usually somehow arbitrary. New approaches based on physics-based reduced models are being developed to address those issues in a simplified way, while retaining a more correct treatment of resonant wave-particle interactions. The kick model implemented in the tokamak transport code TRANSP is an example of such reduced models. It includes modifications of the EP distribution by instabilities in real and velocity space, retaining correlations between transport in energy and space typical of resonant EP transport. The relevance of EP phase space modifications by instabilities is first discussed in terms of predicted fast ion distribution. Results are compared with those from a simple, ad-hoc diffusive model. It is then shown that the phase-space resolved model can also provide additional insight into important issues such as internal consistency of the simulations and mode stability through the analysis of the power exchanged between energetic particles and the instabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗