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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Adsorption of probe molecules in pillared interlayered clays: Experiment and computer simulation

In this paper we investigate the adsorption of various probe molecules in order to characterize the porous structure of a series of pillared interlayered clays (PILC). To that aim, volumetric and microcalorimetric adsorption experiments were performed on various Zr PILC samples using nitrogen, toluene, and mesitylene as probe molecules. For one of the samples, neutron scattering experiments were also performed using toluene as adsorbate. Various structural models are proposed and tested by means of a comprehensive computer simulation study, using both geometric and percolation analysis in combination with Grand Canonical Monte Carlo simulations in order to model the volumetric and microcalorimetric isotherms. On the basis of this analysis, we propose a series of structural models that aim at accounting for the adsorption experimental behavior, and make possible a microscopic interpretation of the role played by the different interactions and steric effects in the adsorption processes in these rather complex disordered microporous systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Effects of Aluminum Plate Initial Residual Stress on Machined-Part Distortion

Dimensional tolerances for high-speed-machined aluminum products continue to tighten due to the demand for automated assembly of complex monolithic parts in aerospace and other industries. Understanding the contribution of inherent residual stress in wrought Al 7050-T7451 plate, common in aircraft manufacture, to distortion of high-aspect-ratio machined parts is critical but remains problematic due to the alloy's low residual stress magnitude over large geometries. Prior investigations into residual stress effects on machined part distortion suffer inadequate characterizations of the wrought material stress field, either because of low fidelity due to “slitting” methods, confounding effects in machined-layer removal methods, or small sample size when using neutron diffraction (ND). In this work, inherent residual stress is measured via ND at 860 locations in a 90.5 mm thick Al 7050-T7451 plate having dimensions 399 mm in the rolling direction and 335 mm in the transverse direction. Unlike prior studies, the ND residual stress is reconstructed using an iterative algorithm to ensure fully compatible, equilibrated 3D field prior to examining its effect on distortion. Further, the findings from simulations and experiments show that inherent residual stress alone could distort a high-aspect-ratio part beyond aerospace industry requirements, that slitting measurements may not sufficiently characterize residual stress for predicted distortion, and that parts machined from different plate thickness locations could exhibit reversed distortion patterns. Thus, research into distortion prediction that considers machining should carefully characterize and reconstruct inherent residual stress so that the coupled machining effects are accurately modeled.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Detection of nanoscale embedded layers using laboratory specular X-ray diffraction

Unusual specular X-ray diffraction patterns have been observed from certain thin film intergrowths of metal monochalcogenide (MX) and transition metal dichalcogenide (TX{sub 2}) structures. These patterns exhibit selective “splitting” or broadening of selected (00l) diffraction peaks, while other (00l) reflections remain relatively unaffected [Atkins et al., Chem. Mater. 24, 4594 (2012)]. Using a simplified optical model in the kinematic approximation, we illustrate that these peculiar and somewhat counterintuitive diffraction features can be understood in terms of additional layers of one of the intergrowth components, MX or TX{sub 2}, interleaved between otherwise “ideal” regions of MX-TX{sub 2} intergrowth. The interpretation is in agreement with scanning transmission electron microscope imaging, which reveals the presence of such stacking “defects” in films prepared from non-ideal precursors. In principle, the effect can be employed as a simple, non-destructive laboratory probe to detect and characterize ultrathin layers of one material, e.g., 2-dimensional crystals, embedded between two slabs of a second material, effectively using the two slabs as a highly sensitive interferometer of their separation distance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Determination of the amount of reacted metakaolin in calcined clay blends

This paper presents a comparative study of three methods to determine the amount of reacted metakaolin in calcined clay blends: mass balance, thermodynamic modelling, and the Partial or not Known Crystalline Structure method (PONKCS) based on Rietveld analysis of X-ray diffraction. The methods are applied to Limestone calcined clay cements (LC{sup 3}-50) in this study. Mass balance and thermodynamic modelling results show good agreement, especially at early age. PONKCS method shows globally comparable results, even if it has higher variability. The precision of PONKCS becomes poor for blends with <60% of metakaolin in calcined clay.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optical information transfer through random unknown diffusers using electronic encoding and diffractive decoding

Free-space optical information transfer through diffusive media is critical in many applications, such as biomedical devices and optical communication, but remains challenging due to random, unknown perturbations in the optical path. We demonstrate an optical diffractive decoder with electronic encoding to accurately transfer the optical information of interest, corresponding to, e.g., any arbitrary input object or message, through unknown random phase diffusers along the optical path. This hybrid electronic-optical model, trained using supervised learning, comprises a convolutional neural network-based electronic encoder and successive passive diffractive layers that are jointly optimized. After their joint training using deep learning, our hybrid model can transfer optical information through unknown phase diffusers, demonstrating generalization to new random diffusers never seen before. The resulting electronic-encoder and optical-decoder model was experimentally validated using a 3D-printed diffractive network that axially spans <70λ, where λ = 0.75 mm is the illumination wavelength in the terahertz spectrum, carrying the desired optical information through random unknown diffusers. The presented framework can be physically scaled to operate at different parts of the electromagnetic spectrum, without retraining its components, and would offer low-power and compact solutions for optical information transfer in free space through unknown random diffusive media.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Numerical Modeling and Dynamic Analysis of a Wave-Powered Reverse-Osmosis System

A wave energy converter (WEC) system has the potential to convert the wave energy resource directly into the high-pressure flow that is needed by the desalination system to pump saltwater to the reverse-osmosis membrane and provide the required pressure level to generate freshwater. In this study, a wave-to-water numerical model was developed to investigate the potential use of a wave-powered desalination system (WPDS) for water production. The model was developed by coupling a time-domain radiation-and-diffraction method-based numerical tool (WEC-Sim) for predicting the hydrodynamic performance of WECs with a solution-diffusion model that was used to simulate the reverse-osmosis (RO) process. The objective of this research is to evaluate the WPDS dynamics and the overall efficiency of the system. To evaluate the feasibility of the WPDS, the wave-to-water numerical model was applied to simulate a desalination system that used an oscillating surge WEC device to pump seawater through the system. The hydrodynamics WEC-Sim simulation results for the oscillating surge WEC device were validated against existing experimental data. The RO simulation was verified by comparing the results to those from the Dow Chemical Company’s reverse osmosis system analysis (ROSA) model, which has been widely used to design and simulate RO systems. The wave-to-water model was then used to analyze the WPDS under a range of wave conditions and for a two-WECs-coupled RO system to evaluate the influence of pressure and flow rate fluctuation on the WPDS performance. The results show that the instantaneous energy fluctuation from waves has a significant influence on the responding hydraulic pressure and flow rate, as well as the recovery ratio and, ultimately, the water-production quality. Nevertheless, it is possible to reduce the hydraulic fluctuation for different sea states while maintaining a certain level of freshwater production, and a WEC array that produces water can be a viable, near-term solution to the nation’s water supply. A discussion on the dynamic impact of hydraulic fluctuation on the WPDS performance and potential options to reduce the fluctuation and their trade-offs is also presented.

16 TIDAL AND WAVE POWER↗
DOE OSTI2017

Study of quasi-two- and three-dimensional ordered porous structures by means of small-angle X-ray scattering in the grazing incidence geometry

The structure of surface layers of thin metal inverse opals has been studied first by the grazing-incidence small-angle X-ray scattering technique. Contributions of the form factor and structure factor to the small-angle diffraction pattern have been separated using a numerical model of the scattering process. The complementary use of the small-angle X-ray scattering and grazing-incidence small-angle X-ray scattering techniques has provided independent information about the bulk and surface properties of the samples and allowed a type of defect in the investigated structures to be determined. The measurement results have been verified by atomic force microscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Local magnetic structure determination using polarized neutron holography

A unique and important property of the neutron is that it possesses magnetic moment. This property is widely used for determination of magnetic structure of crystalline samples observing the magnetic components of the diffraction peaks. Investigations of diffraction patterns give information only about the averaged structure of a crystal but for discovering of local spin arrangement around a specific (e.g., impurity) nucleus remains still a challenging problem. Neutron holography is a useful tool to investigate the local structure around a specific nucleus embedded in a crystal lattice. The method has been successfully applied experimentally in several cases using non-magnetic short range interaction of the neutron and the nucleus. A mathematical model of the hologram using interaction between magnetic moment of the atom and the neutron spin for polarized neutron holography is provided. Validity of a polarized neutron holographic experiment is demonstrated by applying the proposed method on model systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Unexpected structural softening of interstitial boron solid solution WB{sub 3+x}

Using first-principles calculations, we reveal an unexpected structural softening in a recently proposed WB{sub 3+x} structural model that tries to explain the X-ray diffraction, high resolution TEM, pressure dependence of the normalized lattice c/a ratio, and hardness experimental results of the synthesized tungsten boride compounds with a nominal composition WB{sub 4}. We show that the interstitial boron in WB{sub 3+x}, which was proposed to strengthen the covalent bonding network, unexpectedly weakens the atomic bonding, resulting in a large reduction of its indentation strength to well below that of WB{sub 3}. This is in direct contradiction to the experimental results showing that synthesized WB{sub 4} is harder than WB{sub 3}. The unusual structural softening is attributed to the unique three-center covalent bonding formed by the interstitial boron atoms that can easily deform under indentation. Our results show that the proposed interstitial boron solid solution WB{sub 3+x} structure is incompatible with experimental results, which calls for further investigations to determine the crystal structure of the synthesized WB{sub 4}.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Experimental Studies of Elementary Particle Interactions at High Energies

This is the final report of a program of research on "Experimental Studies of Elementary Particle Interactions at High Energies'' of the High Energy Physics (HEP) group of The Rockefeller University. The research was carried out using the Collider Detector at Fermilab (CDF) and the Compact Muon Solenoid (CMS) detector at the Large Hadron Collider (LHC) at CERN. Three faculty members, two research associates, and two postdoctoral associates participated in this project. At CDF, we studied proton-antiproton collisions at an energy of 1.96 TeV. We focused on diffractive interactions, in which the colliding antiproton loses a small fraction of its momentum, typically less than 1%, while the proton is excited into a high mass state retaining its quantum numbers. The study of such collisions provides insight into the nature of the diffractive exchange, conventionally referred to as Pomeron exchange. In studies of W and Z production, we found results that point to a QCD-based interpretation of the diffractive exchange, as predicted in a data-driven phenomenology developed within the Rockefeller HEP group. At CMS, we worked on diffraction, supersymmetry (SUSY), dark matter, large extra dimensions, and statistical applications to data analysis projects. In diffraction, we extended our CDF studies to higher energies working on two fronts: measurement of the single/double diffraction and of the rapidity gap cross sections at 7 TeV, and development of a simulation of diffractive processes along the lines of our successful model used at CDF. Working with the PYTHIA8 Monte Carlo simulation authors, we implemented our model as a PYTHIA8-MBR option in PYTHIA8 and used it in our data analysis. Preliminary results indicate good agreement. We searched for SUSY by measuring parameters in the Constrained Minimal Supersymmetric extension of the Standard Model (CMSSM) and found results which, combined with other experimental constraints and theoretical considerations, indicate that the CMSSM is not a viable model. Expressing our results in terms of simple topologies, we exclude squark masses below 0.75 TeV and gluino masses below 1.1 TeV. Astrophysical measurements suggest that about 80% of the matter density of the Universe is non-luminous. One of the theories on dark matter attributes it to Weakly Interacting Massive Particles (WIMPs). We searched for WIMPs in 7 TeV and 8 TeV collisions at CMS and set limits on WIMP production rates, which are competitive and complementary to those of direct detection experiments. Searching for monojets (events with only one jet), which in a popular model could be produced by a jet paired by a gravitino that escapes into extra dimensions, we significantly improved the previously set limit. Our results have been used to set limits on Higgs decay to invisible particles and on production of top squarks in compressed SUSY scenarios. Statistics. We computed Bayesian reference priors for several types of measurement and used them in the analysis of CMS data; investigated the applicability of bootstrap methods to HEP measurements; studied several issues associated with simple-versus-simple hypothesis testing and applied the resulting methods to the measurement of some properties of the top quark and Higgs boson.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Coupling Microstructural Evolution Simulations to Material Property Degradation Predictions for Plasma-Facing Materials

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500 C to 1500 C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 D/m^2-s. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Connect microstructure evolution to property degradation with validated simulation

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500$^o$C to 1500$^o$C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 $\frac{D}{m^2s}$. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2019

In situ analysis of the structural transformation of glassy carbon under compression at room temperature

Room temperature compression of graphitic materials leads to interesting superhard sp 3 rich phases which are sometimes transparent. In the case of graphite itself, the sp 3 rich phase is proposed to be monoclinic M-carbon; however, for disordered materials such as glassy carbon the nature of the transformation is unknown. We compress glassy carbon at room temperature in a diamond anvil cell, examine the structure in situ using x-ray diffraction, and interpret the findings with molecular dynamics modeling. Experiment and modeling both predict a two-stage transformation. First, the isotropic glassy carbon undergoes a reversible transformation to an oriented compressed graphitic structure. This is followed by a phase transformation at ~35 GPa to an unstable, disordered sp 3 rich structure that reverts on decompression to an oriented graphitic structure. Analysis of the simulated sp 3 rich material formed at high pressure reveals a noncrystalline structure with two different sp 3 bond lengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Measurement of inelastic, single- and double-diffraction cross sections in proton–proton collisions at the LHC with ALICE

Measurements of cross sections of inelastic and diffractive processes in proton–proton collisions at LHC energies were carried out with the ALICE detector. The fractions of diffractive processes in inelastic collisions were determined from a study of gaps in charged particle pseudorapidity distributions: for single diffraction (diffractive mass M X <200 GeV/ c 2 ) \(\sigma_{\mathrm{SD}}/\sigma_{\mathrm {INEL}} = 0.21 \pm 0.03, 0.20^{+0.07}_{-0.08}\) , and \(0.20^{+0.04}_{-0.07}\) , respectively at centre-of-mass energies \(\sqrt{s} = 0.9, 2.76\mbox{, and }7~\mbox{TeV}\) ; for double diffraction (for a pseudorapidity gap Δ η >3) σ DD / σ INEL =0.11±0.03,0.12±0.05, and \(0.12^{+0.05}_{-0.04}\) , respectively at \(\sqrt{s} = 0.9, 2.76\mbox{, and }7~\mbox{TeV}\) . To measure the inelastic cross section, beam properties were determined with van der Meer scans, and, using a simulation of diffraction adjusted to data, the following values were obtained: \(\sigma_{\mathrm{INEL}} = 62.8^{+2.4}_{-4.0} (\mathrm{model}) \pm1.2 (\mathrm{lumi})\) mb at \(\sqrt{s} = 2.76\ \mbox{TeV}\) and \(73.2^{+2.0}_{-4.6} (\mathrm{model}) \pm2.6 (\mathrm{lumi})~\mbox{mb}\) at \(\sqrt{s} = 7\ \mbox{TeV}\) . The single- and double-diffractive cross sections were calculated combining relative rates of diffraction with inelastic cross sections. The results are compared to previous measurements at proton–antiproton and proton–proton colliders at lower energies, to measurements by other experiments at the LHC, and to theoretical models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRSDate not supplied

Maximum-Likelihood Parameter Estimation for High-Contrast Wavefront Sensing & Control

Stellar coronagraphs use closed-loop focal-plane wavefront sensing and control algorithms to create high-contrast dark zones suitable for imaging exoplanets and exozodiacal dust clouds around nearby stars. At present, the deepest contrast has been achieved using model-based algorithms, which use the predicted focal-plane influence of the coronagraph's deformable mirrors to drive diffracted starlight toward zero over time in an optimal control framework. However, model-based algorithms are susceptible to model mismatch, wherein a departure of the coronagraph's true optical characteristics from the model predictions causes reduced control loop performance. Here, we report on a technique for maximum-likelihood estimation of the wavefront control Jacobian matrix and noise statistics of the coronagraph focal-plane electric field from data acquired in situ during closed-loop wavefront control operations. By empirically tuning the Jacobian and noise properties in a statistically rigorous fashion, the maximum-likelihood approach mitigates model mismatch and recovers near-optimal control loop performance.

coronagraphy↗