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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Toward Full Configuration Interaction for Transition-Metal Complexes

In this work, an efficacious approximation to full configuration interaction (FCI) is adapted to calculate singlet-triplet gaps for transition-metal complexes. This strategy, incremental FCI (iFCI), uses a many-body expansion to systematically add correlation to a simple reference wave function and therefore achieves greatly reduced computational costs compared to FCI. iFCI through the 3-body expansion is demonstrated on four model transition-metal complexes involving the metals Zn, V, and Cu. Screening techniques to increase the computational efficiency of iFCI are proposed and tested, showing reduction in the number of 3-body terms by more than 90% with controlled errors. The largest complex treated by iFCI has 142 valence electrons, all of which are correlated among the full set of 444 active orbitals. Computed spin gaps approach experimental results for the four complexes, though room for improvement remains.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Signatures of Mottness and Hundness in archetypal correlated metals

Physical properties of multi-orbital materials depend not only on the strength of the effective interactions among the valence electrons but also on their type. Strong correlations are caused by either Mott physics that captures the Coulomb repulsion among charges, or Hund physics that aligns the spins in different orbitals. We identify four energy scales marking the onset and the completion of screening in orbital and spin channels. The differences in these scales, which are manifest in the temperature dependence of the local spectrum and of the charge, spin and orbital susceptibilities, provide clear signatures distinguishing Mott and Hund physics. We illustrate these concepts with realistic studies of two archetypal strongly correlated materials, and corroborate the generality of our conclusions with a model Hamiltonian study.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Thermoresponsive polymer assemblies via variable temperature liquid-phase transmission electron microscopy and small angle X-ray scattering

Abstract Herein, phase transitions of a class of thermally-responsive polymers, namely a homopolymer, diblock, and triblock copolymer, were studied to gain mechanistic insight into nanoscale assembly dynamics via variable temperature liquid-cell transmission electron microscopy (VT-LCTEM) correlated with variable temperature small angle X-ray scattering (VT-SAXS). We study thermoresponsive poly(diethylene glycol methyl ether methacrylate) (PDEGMA)-based block copolymers and mitigate sample damage by screening electron flux and solvent conditions during LCTEM and by evaluating polymer survival via post-mortem matrix-assisted laser desorption/ionization imaging mass spectrometry (MALDI-IMS). Our multimodal approach, utilizing VT-LCTEM with MS validation and VT-SAXS, is generalizable across polymeric systems and can be used to directly image solvated nanoscale structures and thermally-induced transitions. Our strategy of correlating VT-SAXS with VT-LCTEM provided direct insight into transient nanoscale intermediates formed during the thermally-triggered morphological transformation of a PDEGMA-based triblock. Notably, we observed the temperature-triggered formation and slow relaxation of core-shell particles with complex microphase separation in the core by both VT-SAXS and VT-LCTEM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Reliable electrochemical phase diagrams of magnetic transition metals and related compounds from high-throughput ab initio calculations

Abstract Magnetic transition metals (mTM = Cr, Mn, Fe, Co, and Ni) and their complex compounds (oxides, hydroxides, and oxyhydroxides) are highly important material platforms for diverse technologies, where electrochemical phase diagrams with respect to electrode potential and solution pH can be used to effectively understand their corrosion and oxidation behaviors in relevant aqueous environments. Many previous decades-old mTM–Pourbaix diagrams are inconsistent with various direct electrochemical observations, because experimental complexities associated with extracting reliable free energies of formation (Δ f G ) lead to inaccuracies in the data used for modeling. Here, we develop a high-throughput simulation approach based on density-functional theory (DFT), which quickly screens structures and compounds using efficient DFT methods and calculates accurate Δ f G values, using high-level exchange-correlation functions to obtain ab initio Pourbaix diagrams in comprehensive and close agreement with various important electrochemical, geological, and biomagnetic observations reported over the last few decades. We also analyze the microscopic mechanisms governing the chemical trends among the Δ f G values and Pourbaix diagrams to further understand the electrochemical behaviors of mTM-based materials. Last, we provide probability profiles at variable electrode potential and solution pH to show quantitatively the likely coexistence of multiple-phase areas and diffuse phase boundaries.

Huang, Liang-Feng (ORCID:0000000329375183)↗
NASA NTRS1984

Constituent Property - Composite Property Relationships in Thermoset Matrices

A procedure to effectively screen and evaluate resins for aerospace structures and advanced composites is described. The following conclusions were advanced: (1) laminate damage tolerance correlates positively with neat resin G sub IC; (2) TGDDM/DDS resins can be toughened; (3) using butadiene-nitrile rubbers, neat resin G sub IC and ultimate strain increase with increasing nitrile content, with the number of chemically reactive groups per molecule, and with increasing molecular weight; (4) better balance of properties combined with high G sub IC may be achieved by using tough glassy thermoplastics instead of rubbers to modify TGDDM/DDS resins; (5) both toughening mechanisms require good phase separation with an effective interphase; (6) the kind and the amount of thermoplastic modifier remain to be selected; and (7) presently only about a fourfold increase in G sub IC was achieved, whereas a forty fold increase is sought; modification of the matrix backbone and of crosslinking is required.

Diamant, J.↗
NASA NTRS1992

Pulsed single-blow regenerator testing

A pulsed single-blow method has been developed for testing of Stirling regenerator materials performance. The method uses a tubular flow arrangement with a steady gas flow passing through a regenerator matrix sample that packs the flow channel for a short distance. A wire grid heater spanning the gas flow channel is used to heat a plug of gas by approximately 2 K for approximately 350 ms. Foil thermocouples monitor the gas temperature entering and leaving the sample. Data analysis based on a 1D incompressible-flow thermal model allows the extraction of Stanton number. A figure of merit involving heat transfer and pressure drop is used to present results for steel screens and steel felt. The observations show a lower figure of merit for the materials tested than is expected based on correlations obtained by other methods.

Oldson, J. C.↗
NASA NTRS2010

Browser-Based Application for Telemetry Monitoring of Robotic Assets

AEGSE Virtuoso Charting is an application that enables animated, real-time charting of telemetry streams of data from a rover. These automatically scaled charts are completely interactive, and allow users to choose the variables that they want to monitor. The charts can process data from streams with many variables. This application allows for the simultaneous viewing of up to four individually configured charts on a small touch-screen laptop. The charting application has been tested and found to be extremely robust during long operations. It was left running overnight, with incoming telemetry at 100 Hz, and it did not experience any signs of lost functionality or memory leaks. This robustness is critical for an application that will be used to support vital tests for the Mars Science Laboratory rover. The charting component also provides an interactive interface that allows the engineers to decide how many charts they want on their screen, and which attributes should be plotted on each chart. The application is optimized to make the charts on display take up as much of the available space as possible to maximize the use of the screen real estate. Engineers are also able to plot multiple attributes on the same chart, which enables them to observe the correlation between various attributes.

Breed, Kelly S.↗
NASA NTRS2011

Health Monitoring of Composite Overwrapped Pressure Vessels (COPVs) Using Meandering Winding Magnetometer ((MWM(Registered Trademark)) Eddy Current Sensors

There are 3 mechanisms that affect the life of a COPV are: a) The age life of the overwrap; b) Cyclic fatigue of the metallic liner; c) Stress Rupture life. The first two mechanisms are understood through test and analysis. A COPV Stress Rupture is a sudden and catastrophic failure of the overwrap while holding at a stress level below the ultimate strength for an extended time. Currently there is no simple, deterministic method of determining the stress rupture life of a COPV, nor a screening technique to determine if a particular COPV is close to the time of a stress rupture failure. Conclusions: Demonstrated a correlation between MWM response and pressure or strain. Demonstrated the ability to monitor stress in COPV at different orientations and depths. FA41 provides best correlation with bottle pressure or stress.

Russell, Rick↗
DOE OSTI2020

An accurate perturbative approach to redshift space clustering of biased tracers in modified gravity

We extend the scale-dependent Gaussian Streaming Model (GSM) to produce analytical predictions for the anisotropic redshift-space correlation function for biased tracers in modified gravity models. Employing the Convolution Lagrangian Perturbation Theory (CLPT) re-summation scheme, with a local Lagrangian bias schema provided by the peak-background split formalism, we predict the necessary ingredients that enter the GSM, the real-space halo pairwise velocity and the pairwise velocity dispersion. We further consider effective field theory contributions to the pairwise velocity dispersion in order to model correctly its large scale behavior. We apply our method on two widely-considered modified gravity models, the chameleon-screened ƒ(R) Hu-Sawicki model and the nDGP Vainshtein model and compare our predictions against state-of-the-art N-body simulations for these models. We demonstrate that the GSM approach to predict the monopole and the quadrupole of the redshift-space correlation function for halos, gives very good agreement with the simulation data, for a wide range of screening mechanisms, levels of screening and halo masses at z = 0.5 and z = 1. Our work shows the applicability of the GSM, for cosmologies beyond GR, demonstrating that it can serve as a powerful predictive tool for the next stage of cosmological surveys like DESI, Euclid, LSST and WFIRST.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Bad Metallic Transport in a Modified Hubbard Model

Strongly correlated metals often display anomalous transport, including T -linear resistivity above the Mott-Ioffe-Regel limit. We introduce a tractable microscopic model for bad metals, by restoring in the well-known Hubbard model—with hopping t and on-site repulsion U —a “screened Coulomb” interaction between charge densities that decays exponentially with spatial separation. This interaction lifts the extensive degeneracy in the spectrum of the t = 0 Hubbard model, allowing us to fully characterize the small t electric, thermal, and thermoelectric transport in our strongly correlated model. Throughout the phase diagram we observe T -linear resistivity above the Mott-Ioffe-Regel limit, together with strong violation of the Wiedemann-Franz law and a large thermopower that can undergo sign change.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Machine learning and ligand binding predictions: A review of data, methods, and obstacles

We report that computational predictions of ligand binding is a difficult problem, with more accurate methods being extremely computationally expensive. The use of machine learning for drug binding predictions could possibly leverage the use of biomedical big data in exchange for time-intensive simulations. This paper reviews current trends in the use of machine learning for drug binding predictions, data sources to develop machine learning algorithms, and potential problems that may lead to overfitting and ungeneralizable models. A few popular datasets that can be used to develop virtual high-throughput screening models are characterized using spatial statistics to quantify potential biases. We can see from evaluating some common benchmarks that good performance correlates with models with high-predicted bias scores and models with low bias scores do not have much predictive power. A better understanding of the limits of available data sources and how to fix them will lead to more generalizable models that will lead to novel drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

BRMS1L suppresses ovarian cancer metastasis via inhibition of the β-catenin-wnt pathway

Highlights: • 1 Overexpression of BRMS1L inhibits the ability of metastasis in EOC cells. • 2 Knocking down of BRMS1L promotes the metastasis of EOC cells. • 3 BRMS1L inhibits the metastasis by reducing β-catenin-wnt pathway activation in EOC. • 4 BRMS1L maybe as a therapeutic target and biomarker of prognosis in EOC patients. A low level of breast cancer metastasis suppressor 1-like (BRMS1L) has been implicated in tumour metastasis involving breast cancer and other cancers. It remains unclear whether BRMS1L is involved in epithelial ovarian cancer (EOC) metastasis and what the molecular mechanism of BRMS1L is in suppressing EOC metastasis. In this study, we examined the mRNA expression and protein level of BRMS1L by screening EOC patients. Our results show that BRMS1L expression is downregulated in EOC patients compared to that in normal people and negatively correlated to pathological stages of EOC. We further explored examining epithelial to mesenchymal transition (EMT) as the molecular mechanism of BRMS1L in cancer cell metastasis. The overexpression of BRMS1L inhibits EOC cell migration and invasion, and this inhibition is correlated to the inactivation of EMT and Wnt/β-catenin signalling in vitro. Knockdown of BRMS1L by shRNA promotes EOC metastasis, enhances EMT process and activates Wnt/β-catenin signalling. These results suggest that BRMS1L plays a critical role in the suppression of ovarian cancer metastasis, and BRMS1L can be considered as a prognostic biomarker and potential therapeutic target for EOC patients.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Giant optical enhancement of strain gradient in ferroelectric BiFeO 3 thin films and its physical origin

Through mapping of the spatiotemporal strain profile in ferroelectric BiFeO 3 epitaxial thin films, we report an optically initiated dynamic enhancement of the strain gradient of 10 5 –10 6 m -1 that lasts up to a few ns depending on the film thickness. Correlating with transient optical absorption measurements, the enhancement of the strain gradient is attributed to a piezoelectric effect driven by a transient screening field mediated by excitons. In conclusion, these findings not only demonstrate a new possible way of controlling the flexoelectric effect, but also reveal the important role of exciton dynamics in photostriction and photovoltaic effects in ferroelectrics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1973

Multispectral signatures in relation to ground control signatures using nested sampling approach

The author has identified the following signficant results. An experiment was conducted to evaluate the feasibility of using ERTS-1 MSS imagery for spot transmission measurements on selected sites. Using the 15-unit gray scale on the 70 mm positive imagery as the base of comparison, a correlation was made between the transmittance measured at each site on the imagery and the radiance values (counts) recorded on CCT tape by the spacecraft over the same sites. The imagery was enlarged by a 750-watt projector and focused on a white cardboard screen 6 meters from the screen. Observations were made on 30 sub-sites which were pre-selected for their differing image brightness and total area; all are dried pond beds. Observations were also made on average gray backgrounds and a small lake. There was a very good correlation between the density values obtained from projected imagery and radiance values received by the detector on the spacecraft. A shorter experiment time and closer integration of gray scale and site readings would avoid the variation in lamp intensities that occurred.

Lyon, R. J. P.↗
DOE OSTI2025

Characterization of Arsenic and Selenium in Coal Fly Ash to Improve Evaluations for Disposal and Reuse Potential (Final Technical Report)

Coal fly ash is a high volume waste material that is discarded in landfills and surface water impoundments across the U.S. and is also widely recycled for a variety of applications. The leaching of potential of contaminants of concern, such as arsenic (As) and selenium (Se), is often the driver of risk assessments for coal ash disposal and reuse. The extent of leachable As and Se depends on several factors related to environmental conditions and fly ash characteristics. Previous studies employed various methods to delineate the concentration, chemical form, and distribution of As and Se in fly ash materials. However, few studies have attempted to directly correlate these properties to mobilization parameters relevant to disposal and reuse. Instead, the coal residuals industries often rely upon standardized leaching protocols that can be laborious or involve hazardous chemicals. The goals of the project were to: 1) Develop and evaluate a characterization protocol that can be used to screen fly ash samples for leachability of As and Se; 2) Characterize As, Se, and associated constituents of fly ash particles at multiple length scales (nanometer to micrometer) to determine if elemental associations differ as a function of the resolution of characterization; and 3) Establish a predictive model for the chemical composition of coal ash produced annually at major U.S. coal fired power facilities on 50-year national coal supply records. For the first objective, we performed leaching experiments with 52 fly ash samples collected from 15 different U.S. power plants and representing coal feedstocks from the three major domestic coal regions. For this work, we assessed the mobilization potential of As and Se in fly ash based on standardized leaching protocols and performed multivariate and lasso regression analyses to explore correlations of leachable As and Se contents with characteristics such as major element contents, loss on ignition (LOI) and pH. The results of regression models indicated that major elements (Fe, Ca, Al) for a wide range of fly ashes can serve as predictor variables for the leaching potential of As, but not for Se. LOI and pH were not important predictive variables in the models. Both regression approaches resulted in relatively strong fits for leachable As (correlation coefficient R 2 = 0.78 for both models) compared to models for leachable Se (R 2 = 0.49). Overall, these results suggest that correlation models combined with on-site elemental analysis with portable analyzers may enable a screening method for leachable As in coal ash. For the second objective, we utilized nanoscale 2-D imaging (30-50 nm spot size) with the Hard X-ray Nanoprobe (HXN) in combination with microprobe X-ray capabilities (~5 µm resolution) to determine As and Se elemental associations in fly ash particles. Speciation of As and Se was also measured at the nano- to microscale with X-ray absorption spectroscopy. The enhanced resolution of HXN showed As and Se that were diffusely located around or comingled with Ca- and Fe-rich particles. The results also showed nanoparticles of Se attached to the surface of fly ash grains. Overall, a comparison of As and Se species across scales highlights the heterogeneity and complexity of chemical associations for these trace elements of concern in coal fly ash. For the final objective, we developed a predictive model for major element composition of coal ash in reserve at disposal sites of major U.S. coal fired power plants. This model was constructed from coal purchase records of 705 power stations from 1973-2022 and was trained on coal ash composition data showing that coal ash elemental composition is strongly associated with the source of feedstock coal. The model showed regional shifts in the major element contents of ash produced by power plants in the last 50 years, particularly for calcium and iron (expressed as %CaO and %Fe 2 O 3 ), as coal-fired power stations changed their source of coal over this time frame. Our approach enables an estimation of coal ash chemical composition that is stored in waste impoundments at individual power stations. Such information can help delineate the regional market potential for material applications that would utilize coal ash harvested from disposal sites across the U.S.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRSDate not supplied

ASTM International Conference on Additive Manufacturing – 2022

The In-Situ Project: Correlating In-situ monitoring data and Non-Destructive Evaluation (NDE) methods to characterize defect populations in Laser Powder Bed Fusion (L-PBF) material NDE is critical to enable the safe use of additive manufactured (AM) parts in aerospace applications. However, traditional NDE methods are not fully adaptable to complex AM geometries to appropriately screen for critical defects, and L-PBF processes inherently generate defects. In-situ monitoring techniques can give information about the quality of the build process and indicate process variations that could potentially create defects. Proven, causal correlations between in-situ monitoring indications and resulting defects are needed to inform about the final quality of the part. Thus, the development of a new approach is necessary. NASA started a two-phase study that would investigate techniques for characterizing defect populations in L-PBF material, first in material with induced defects, then in a nominal L-PBF process, by correlating in-situ, NDE, and serial sectioning data. Objectives also include the evaluation of seeded defect methodologies for realistic defect creation, creating a baseline of defect populations in a Qualified Material Process (QMP), characterizing the effect of heat treatment, and correlating defect populations with tensile and fatigue properties. By comparing computed tomography images, in-situ monitoring images, and metallography images, the team has been able to draw preliminary conclusions. They include a better understanding of the limitation of the NDE tools, learning about the “healing” of the samples observed during layer building and a comparison study on different laser power variation samples. Those preliminary conclusions will help dictate the follow-up work that will be presented at the conference.

additive manufacturing↗
DOE OSTI2016

Insights into the spurious long-range nature of local rs-dependent non-local exchange-correlation kernels

A systematic route to go beyond the exact exchange plus random phase approximation (RPA) is to include a physical exchange-correlation kernel in the adiabatic-connection fluctuation-dissipation theorem. Previously, [D. Lu, J. Chem. Phys. 140, 18A520 (2014)], we found that non-local kernels with a screening length depending on the local Wigner-Seitz radius, r s (r), suffer an error associated with a spurious long-range repulsion in van der Waals bounded systems, which deteriorates the binding energy curve as compared to RPA. Here, we analyze the source of the error and propose to replace r s (r) by a global, average r s in the kernel. Exemplary studies with the Corradini, del Sole, Onida, and Palummo kernel show that while this change does not affect the already outstanding performance in crystalline solids, using an average r s significantly reduces the spurious long-range tail in the exchange-correlation kernel in van der Waals bounded systems. Finally, when this method is combined with further corrections using local dielectric response theory, the binding energy of the Kr dimer is improved three times as compared to RPA.

36 MATERIALS SCIENCE↗