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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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NASA NTRS1999

Langmuir Probe Distortions and Probe Compensation in an Inductively Coupled Plasma

In many RF discharges, Langmuir probe measurements are usually made against a background of sinusoidal (and not so sinusoidal) fluctuations in the plasma parameters such as the plasma potential (Vp), the electron number density (ne), and the electron temperature (Te). The compensation of sinusoidal fluctuations in Vp has been extensively studied and is relatively well understood. Less attention has been paid to the possible distortions introduced by small fluctuations in plasma density and/or plasma temperature, which may arise in the sheath and pre-sheath regions of RF discharges. Here, we present the results of a model simulation of probe characteristics subject to fluctuations in both Vp and ne. The modeling of probe distortion due to possible fluctuations in Te is less straightforward. A comparison is presented of calculations with experimental measurements using a compensated and uncompensated Langmuir probe in an inductively coupled GEC reference cell plasma, operating on Ar and Ar/CF4 mixtures. The plasma parameters determined from the compensated probe characteristics are compared to previous measurements of others made in similar discharges, and to our own measurements of the average electron density derived from electrical impedance measurements.

Ji, J. S.↗

NASA NTRS2017

Grid Convergence for Three Dimensional Benchmark Turbulent Flows

Grid convergence studies are performed to establish reference solutions for benchmark three dimensional turbulent flows in support of the ongoing turbulence model verification and validation e ort at the Turbulence Modeling Resource website curated by NASA. The bench- mark cases are a subsonic flow around a hemisphere cylinder and a transonic flow around the ONERA M6 wing with a sharp trailing edge. The study applies widely-used computational fluid dynamics codes developed and supported at the NASA Langley Research Center: FUN3D, USM3D, and CFL3D. Reference steady-state solutions are computed for the Reynolds-Averaged Navier-Stokes equations with the Spalart-Allmaras turbulence model on families of consistently-refined grids composed of different types of cells. Coarse-to- ne and code-to-code solution variation is described in detail.

Diskin, Boris↗

DOE OSTI2010

Optical, structural, and chemical properties of flash evaporated In{sub 2}S{sub 3} buffer layer for Cu(In,Ga)Se{sub 2} solar cells

In{sub 2}S{sub 3} layers were deposited by flash evaporation technique with varying flash rates. The optical constants of layers based on Tauc-Lorentz model dielectric function were extracted from spectroscopic ellipsometry measurements. X-ray photoelectron spectroscopic investigation revealed the presence of oxygen impurity in as-deposited and air-annealed layers with traces of Na inclusion in the layer grown at high flash rate. The enhancement in crystalline arrangement of as-deposited layer after air annealing was confirmed by Raman spectroscopy. Rutherford backscattering measurements revealed the growth of off-stoichiometric layers at all flash rates. An analytical layer growth model has been proposed supporting the results obtained by various layer characterization techniques. The solar cells were prepared with flash evaporated In{sub 2}S{sub 3} buffer layers and their performances were compared with CdS reference solar cell. A significant gain in short-circuit current was obtained after air annealing of the complete device at 200 deg. C for 20 min. A maximum conversion efficiency of 12.6% was delivered by a high flash rate In{sub 2}S{sub 3} buffered cell with open-circuit voltage close to that of CdS reference cell. The improvement in device performance after air annealing treatment is explained by thermally enhanced Cu and oxygen diffusion from Cu(In,Ga)Se{sub 2} and i-ZnO to In{sub 2}S{sub 3} layer, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Integration of the Full Tokamak Reference Model with the Complex Model for ITER Neutronic Analysis

The ITER International Organization has developed a number of reference Monte Carlo N-Particle (MCNP) models including the tokamak machine C-model, the Tokamak Complex model, and the neutral beam injection (NBI) systems model. The Tokamak Complex model primarily describes building structures beyond the bioshield. Representation of the tokamak and its systems are not included in this model. The Oak Ridge National Laboratory Radiation Transport Group has conducted two ITER neutronic analysis model integrations: (1) integration of the tokamak C-model with the Tokamak Complex model for shutdown dose rate characterization in Port Cell 16 at level B1, and (2) integration of the NBI model with the Tokamak Complex model for estimating the spatial distribution of biological dose rate at levels L1, L2, and L3 of the Tokamak Complex. The integrated models were further extended to include models of system components that are essential to the neutronic analyses. Furthermore, this paper presents the approach and computer tools used to integrate existing reference models, describes the additional design details implemented in the integrated models, and provides representative neutronic calculations based on the extended models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

Protein subcellular location pattern classification in cellular images using latent discriminative models

Motivation: Knowledge of the subcellular location of a protein is crucial for understanding its functions. The subcellular pattern of a protein is typically represented as the set of cellular components in which it is located, and an important task is to determine this set from microscope images. In this article, we address this classification problem using confocal immunofluorescence images from the Human Protein Atlas (HPA) project. The HPA contains images of cells stained for many proteins; each is also stained for three reference components, but there are many other components that are invisible. Given one such cell, the task is to classify the pattern type of the stained protein. We first randomly select local image regions within the cells, and then extract various carefully designed features from these regions. This region-based approach enables us to explicitly study the relationship between proteins and different cell components, as well as the interactions between these components. To achieve these two goals, we propose two discriminative models that extend logistic regression with structured latent variables. The first model allows the same protein pattern class to be expressed differently according to the underlying components in different regions. The second model further captures the spatial dependencies between the components within the same cell so that we can better infer these components. To learn these models, we propose a fast approximate algorithm for inference, and then use gradient-based methods to maximize the data likelihood. Results: In the experiments, we show that the proposed models help improve the classification accuracies on synthetic data and real cellular images. The best overall accuracy we report in this article for classifying 942 proteins into 13 classes of patterns is about 84.6%, which to our knowledge is the best so far. In addition, the dependencies learned are consistent with prior knowledge of cell organization.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Targeted inhibition of MASTL kinase activity induces apoptosis in breast cancer

Microtubule-associated serine/threonine kinase-like (MASTL) (or Greatwall kinase (GWL)) is an important cell cycle regulating kinase that regulates the G2-M transition. Uncontrolled MASTL activity is implicated in breast cancer progression. To date, very few inhibitors have been reported against this protein. Here, structure-based computational modeling indicates that the natural product flavopiridol (FLV) binds strongly to MASTL and these results are validated using molecular dynamics simulation studies. Further, an in vitro kinase assay reveals an EC 50 (effective concentration) value of FLV to be 82.1 nM and a better IC 50 compared to the positive reference compound, staurosporine. FLV is found to inhibit MASTL kinase activity, arresting the cell growth in the G1 phase and inducing apoptosis in breast cancer cells. Consistent with these results differential gene expression obtained using RNA sequencing studies, and validated by RT PCR and immunoblot analysis, indicate that MASTL inhibition induces cell cycle arrest and apoptotic-related genes. Furthermore, metastasis- and inflammation- related genes are downregulated. Thus, the deregulation of MASTL signaling pathways on targeted inhibition of its kinase activity is revealed. This study lays a strong foundation for investigating FLV as a lead compound in breast cancer therapeutics.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Cascading metallic gratings for broadband absorption enhancement in ultrathin plasmonic solar cells

The incorporation of plasmonic nanostructures in the thin-film solar cells (TFSCs) is a promising route to harvest light into the nanoscale active layer. However, the light trapping scheme based on the plasmonic effects intrinsically presents narrow-band resonant enhancement of light absorption. Here we demonstrate that by cascading metal nanogratings with different sizes atop the TFSCs, broadband absorption enhancement can be realized by simultaneously exciting multiple localized surface plasmon resonances and inducing strong coupling between the plasmonic modes and photonic modes. As a proof of concept, we demonstrate of 66.5% in the photocurrent in an ultrathin amorphous silicon TFSC with two-dimensional cascaded gratings over the reference cell without gratings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Public Reference Data for Megawatt-Scale Hydrogen Electrolysis – Simulated Wind

The U.S. Department of Energy and the National Laboratory of the Rockies (NLR) demonstrate hydrogen electrolysis, hydrogen compression and storage, and variable hydrogen fuel cell power production using megawatt-scale equipment at NLR’s Flatirons Campus as part of the Advanced Research on Integrated Energy Systems (ARIES) initiative. This dataset represents part of that effort and is intended for academic, national laboratory, industrial, and other stakeholders to plan, design, and validate models of megawatt-scale hydrogen technologies and diverse energy infrastructure nationwide. These data provide a baseline for how existing hydrogen electrolysis technologies perform when coupled with various energy technologies. Future datasets will demonstrate how existing hydrogen fuel cell technologies can provide controllable, dispatchable, and variable power output for artificial intelligence (AI) data centers and other variable loads. This dataset entry describes hydrogen production using a single, simulated wind turbine. The electrolyzer is a 1.25-MW proton exchange membrane type MC250 system manufactured by Nel Hydrogen . While the unit supports up to 2.5 MW of electrolysis, NLR only has a single 1.25-MW electrolysis stack. For the simulated wind energy profiles, NLR used OpenFAST to simulate a 3.4-MW International Energy Agency (IEA) reference wind turbine. The hour-long wind energy profiles varied over wind turbulence intensity (Class A or Class C) and average wind speed (5, 7, or 9 m/s). To match the power limits of the 1.25-MW electrolyzer and 3.4-MW IEA wind turbine most effectively and to maximize the efficiency of hydrogen production at a given average wind speed, the profiles were sometimes scaled by two times. This means that, in some cases, the experimental setup assumed two 1.25-MW electrolyzers were coupled with the wind turbine, representing a total maximum electrolysis load of 2.5 MW. Finally, NLR experimented with two settings for the electrolyzer power supply minimum and maximum current ramp rates (gain and slew): 200 and 400 amperes per second. The simulated profiles were translated from power (kilowatts) to current (amperes) using a curve fit with calibration data and sent to the electrolyzer power supply at 1-Hz frequency. These datasets report relevant hydrogen balance-of-plant and system data, all captured at 1 Hz, including hydrogen mass production measured with an Emerson Coriolis flow meter. Each .zip file represents a single wind turbine electrolysis experiment and is formatted as follows: {technology}-{average wind speed}-{turbulence class}_{number of 1.25 MW electrolyzers connected}-{electrolyzer ramp rate in amperes/second} For instance, “windIEA3.4-5ms-C_2-400.zip” represents the hour-long experiment using the IEA 3.4-MW turbine, subjected to an average wind speed of 5 m/s and Class C wind turbulence, and connected to two 1.25-MW electrolyzers with the power supply set to a maximum current ramp rate (gain and slew) of 400 A/s. Each .zip folder contains the following files: A .csv file containing raw data. An .xlsx file explaining all the fields in the raw data. A .png plot showing the time series of hydrogen production in kilograms per hour, electrolysis power consumption, and input wind turbine power. An experiment labeled “characterization_200.zip” demonstrates the MC250 electrolyzer steady-state response with 30 minute load steps for a total duration of 5 hours. Finally, a .csv file is provided with all simulated wind experiments combined into one dataset labeled "combined_wind_experiments.csv". NLR also built an AI/machine-learning predictive model based on these datasets. The model ingests the electrolyzer current command in amperes, as well as various pressures and temperatures across the system, and predicts hydrogen output in kilograms per hour. The complete model can be found at https://huggingface.co/NatLabRockies/ptmelt-hydrogen-electrolysis .

08 HYDROGEN↗

NASA NTRS2014

Mixed-field GCR Simulations for Radiobiological Research Using Ground Based Accelerators

Space radiation is comprised of a large number of particle types and energies, which have differential ionization power from high energy protons to high charge and energy (HZE) particles and secondary neutrons produced by galactic cosmic rays (GCR). Ground based accelerators such as the NASA Space Radiation Laboratory (NSRL) at Brookhaven National Laboratory (BNL) are used to simulate space radiation for radiobiology research and dosimetry, electronics parts, and shielding testing using mono-energetic beams for single ion species. As a tool to support research on new risk assessment models, we have developed a stochastic model of heavy ion beams and space radiation effects, the GCR Event-based Risk Model computer code (GERMcode). For radiobiological research on mixed-field space radiation, a new GCR simulator at NSRL is proposed. The NSRL-GCR simulator, which implements the rapid switching mode and the higher energy beam extraction to 1.5 GeV/u, can integrate multiple ions into a single simulation to create GCR Z-spectrum in major energy bins. After considering the GCR environment and energy limitations of NSRL, a GCR reference field is proposed after extensive simulation studies using the GERMcode. The GCR reference field is shown to reproduce the Z and LET spectra of GCR behind shielding within 20% accuracy compared to simulated full GCR environments behind shielding. A major challenge for space radiobiology research is to consider chronic GCR exposure of up to 3-years in relation to simulations with cell and animal models of human risks. We discuss possible approaches to map important biological time scales in experimental models using ground-based simulation with extended exposure of up to a few weeks and fractionation approaches at a GCR simulator.

Kim, Myung-Hee Y.↗

DOE OSTI2025

On the Efficacy of Repeat Voltage Holds for Conditioning and Calendar Life Testing of Graphite and Silicon Cells

Voltage-hold (V-hold) protocols have shown promise toward calendar lifetime analysis of cells with graphite (Gr) and silicon (Si) anodes. In this work, repeat V-holds are performed on Gr and Si cells paired with lithium iron phosphate cathodes to delineate their beneficial role in formation and conditioning. We find that V-hold at the top of charge supplements constant current cycling in conditioning the cell to higher capacities for both Gr and Si cells after the first V-hold. A reduced order model provides the irreversible capacity proportions of each V-hold. With each repeat V-hold, parasitic loss of lithium to the solid electrolyte interphase (SEI) decreases on both Gr and Si cells. Gr cells show the square-root-of-time capacity loss behavior within 200 h of V-hold, indicative of its fast relaxation and low impact of reference performance test cycles on the SEI growth. Lifetime estimates from repeat V-holds on Gr can reach years. Si exhibits longer transition times from kinetic to diffusion-limited SEI growth, evidenced by the 400 h and 200 h holds showing square-root-of-time and linear behavior, respectively. Lifetime predictions from repeat V-holds on Si only reach 1–2 months, highlighting its limitations. Recommended duration of V-holds for Si cells should be ≥400 h.

25 ENERGY STORAGE↗

DOE OSTI2017

Impacts of Updated GSA Groundwater Flow Models on the FTF, HTF and SDF PAs

Savannah River Remediation (SRR) requested that the Savannah River National Laboratory (SRNL) evaluate the impacts of an updated General Separations Area (GSA) groundwater flow model on the F-Area Tank Farm (FTF), H-Area Tank Farm (HTF) and Saltstone Disposal Facility (SDF) Performance Assessments (PAs)1. For each facility, PORFLOW simulations were performed using both the 2004 GSA/PORFLOW (i.e., GSA_2004) and GSA2016 (i.e., GSA_2016) flow models. Overall, GSA_2004 and “_reference” (i.e., the archived data) results are practically identical, indicating GSA_2004 simulations reproduce the archived data very well. Compared with GSA_2004 data, the PEST.47 GSA_2016 results (with PORFLOW harmonic averaging at cell faces and diagonal terms in the dispersion tensor) support the following findings.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Testing Lithium-Ion Battery with the Internal Reference Electrode: An Insight into the Blocking Effect

Long-term stability of reference electrode is a major issue in lithium-ion batteries. A composite Ni-Li reference electrode (RE) with a longer lifetime than traditional Cu-wire Li reference electrodes is proposed in this study. However, the larger size of the Ni-Li RE creates a blocking effect when positioned internally in the battery. The blocking effect manifests as an abnormal feature in the measured electrode potential. A two-dimensional (2D) finite element model of the cell with an internal RE is constructed to investigate the mechanism of the blocking effect. The internal RE blocks the path of local current flow in the electrolyte, and decreases the electrochemical reaction rate of particles in the anode and cathode, leading to measurement errors. Characteristic lengths of RE and applied currents were examined as parameters in the finite element model to determine their effect on the magnitude of error. A useful guide is provided for proper selection of size of RE and applied current in dynamic tests of lithium-ion batteries.

2-D finite element model↗

DOE OSTI2012

Evaluation of the adequacy of using few-group lattice-homogenized properties for the diffusion analysis of the super critical water reactor

Two issues may affect the accuracy of computed core reactivities and flux/power distributions for the Super Critical Water Reactor (SCWR) core with traditional core-analysis code RFSP: one is the two-energy-group neutron-diffusion theory; the other is the generation of lattice-homogenized properties with the lattice code based on the single-lattice-cell model without considering the effects of the environment. These two issues are not SCWR specific; however their effect may be more significant for SCWR. It has been illustrated that the lattice-homogenized properties calculated with the single-lattice-cell model is not sufficiently accurate for heterogeneous core configurations such as ACR-1000 checkerboard-voiding and core-reflector interface when adjacent channels experience significant spectrum interaction. To evaluate the adequacy of using two-group neutron-diffusion theory with single-lattice-based lattice properties for the analysis of the SCWR core, a 2-D SCWR benchmark problem was setup with the reference solution provided by the continuous-energy Monte-Carlo code SERPENT. The assessment shows that the traditional two-group neutron-diffusion theory with the single-lattice-cell- based lattice properties is not sufficient to capture either the spectral change or the environment effect for the SCWR core. The solution of the eight-group neutron-diffusion equation with the multicell- based lattice properties is considered appropriate for the analysis of the d SCWR core. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Dataset_for_Conserved_macromolecular_architecture_of_Poplar_secondary_cell_walls_revealed_by_ssNMR_and_atomistic_modeling

This dataset contains solid-state 13C NMR data and atomistic molecular dynamics simulation files supporting the study of nanoscale secondary cell wall architecture across 13 genetically diverse Populus trichocarpa genotypes grown under uniform greenhouse conditions in 13C-enriched CO2 atmospheres (~89% 13C enrichment).The dataset contains two collections of solid-state 13C NMR data. (1) 200 MHz data (Bruker Avance III HD, 4 mm HX probe, 10 kHz MAS): raw Bruker TopSpin experiment folders and DMFIT-exported ascii spectra for selective and non-selective 1D 13C-13C spin diffusion experiments (3000 ms mixing) used to quantify inter-polymer spatial proximities, and short-mixing (1 ms) reference spectra used for polymeric abundance quantification by spectral deconvolution. (2) 600 MHz data (Bruker Avance III, 1.6 mm PhoenixNMR HXY probe, 30 kHz MAS): raw Bruker TopSpin experiment folders containing 2D CORD, 2D CP-INADEQUATE, and 13C/1H relaxation (T1, T1rho) experiments for all 13 genotypes, with processed Excel workbooks per experiment type. Molecular dynamics simulation code, coordinate files, and analysis scripts (NAMD/CHARMM/Python) for six atomistic cell wall models are included. Summarized ssNMR data are compiled into a single excel file and subjected to statistical analysis. Multivariate analysis code (PCA, Pearson correlation) and summary data are provided as excel worksheets and Jupyter notebooks (Python 3).

09 BIOMASS FUELS↗

NASA NTRS1993

Average effects of large-scale convection on helioseismic line widths and frequencies

The formalism of Lavely and Ritzwoller (1992) is here applied to the model of stationary large-scale solar convection developed by Glatzmaier (1984) in order to determine a characteristic giant-cell convection signature in helioseismic data. Frequency and line-width measurements are presented on spatially filtered spectra, so that references to azimuthal orders apply to the m-value of the spatial filter's spherical harmonic. Attention is given to the 'Q-bowl' pattern of large-scale convection, a systematic, apparent line-broadening.

Lavely, Eugene M.↗

NASA NTRS2003

Flow Visualization of Low Prandtl Number Fluids using Electrochemical Measurements

It is well established that residual flows exist in contained liquid metal processes. In 1-g processing, buoyancy forces often drive these flows and their magnitudes can be substantial. It is also known that residual flows can exist during microgravity processing, and although greatly reduced in magnitude, they can influence the properties of the processed materials. Unfortunately, there are very few techniques to visualize flows in opaque, high temperature liquid metals, and those available are not easily adapted to flight investigation. In this study, a novel technique is developed that uses liquid tin as the model fluid and solid-state electrochemical cells constructed from Yttria-Stabilized Zirconia (YSZ) to establish and measure dissolved oxygen boundary conditions. The melt serves as a common electrode for each of the electrochemical cells in this design, while independent reference electrodes are maintained at the outside surfaces of the electrolyte. By constructing isolated electrochemical cells at various locations along the container walls, oxygen is introduced or extracted by imposing a known electrical potential or passing a given current between the melt and the reference electrode. This programmed titration then establishes a known oxygen concentration boundary condition at the selected electrolyte-melt interface. Using the other cells, the concentration of oxygen at the electrolyte-melt interface is also monitored by measuring the open-circuit potentials developed between the melt and reference electrodes. Thus the electrochemical cells serve to both establish boundary conditions for the passive tracer and sense its path. Rayleigh-Benard convection was used to validate the electrochemical approach to flow visualization. Thus, a numerical characterization of the second critical Rayleigh numbers in liquid tin was conducted for a variety of Cartesian aspect ratios. The extremely low Prandtl number of tin represents the lowest value studied numerically. Additionally, flow field oscillations are visualized and the effect of tilt on convecting systems is quantified. Experimental studies of the effect of convection in liquid tin are presented. Three geometries are studied: (1) double electrochemical cell with vertical concentration gradients; (2) double cell with horizontal concentration gradients; and (3) multiple cells with vertical temperature gradients. The first critical Rayleigh number transition is detected with geometry (1) and it is concluded that current measurements are not as affected by convection as EMF measurements. The system is compared with numerical simulations in geometry (2), and oscillating convection is detected with geometry (3).

Crunkleton, D.↗

DOE OSTI2021

A Detailed Vehicle Modeling & Simulation Study Quantifying Energy Consumption and Cost Reduction of Advanced Vehicle Technologies Through 2050

The U.S. Department of Energy (DOE) Vehicle Technologies Office (VTO) and Hydrogen and Fuel Cell Technologies Office (HFTO) aim to develop sustainable, affordable, and efficient technologies for transportation of goods and people. Translating investments in advanced transportation component technologies and powertrains to estimate vehicle-level fuel savings potential is critical for understanding DOE’s impact. In this work, we simulated technologies funded by VTO and HFTO for light duty vehicles. The simulations were performed across: (1) Multiple powertrain configurations (conventional, power-split, extended-range electric vehicle, battery electric drive, and fuel-cell vehicles); (2) Vehicle classes (compact car, midsize car, small sport utility vehicle [SUV], midsize SUV, and pickup trucks); and (3) Fuels (gasoline, diesel, natural gas, hydrogen, and battery electricity). These various technologies are assessed for six different timeframes: laboratory years 2015 (reference), 2020, 2025, 2030, and 2045. A delay of five years is assumed between laboratory year and model year (the year the technology is introduced into production).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Accounting for nonuniformity of bulk‐solvent: A mosaic model

Abstract A flat mask‐based model is almost universally used in macromolecular crystallography to account for disordered (bulk) solvent. This model assumes any voxel of the crystal unit cell that is not occupied by the atomic model is occupied by the solvent. The properties of this solvent are assumed to be exactly the same across the whole volume of the unit cell. While this is a reasonable approximation in practice, there are a number of scenarios where this model becomes suboptimal. In this work, we enumerate several of these scenarios and describe a new generalized approach to modeling the bulk‐solvent which we refer to as mosaic bulk‐solvent model. The mosaic bulk‐solvent model allows nonuniform features of the solvent in the crystal to be accounted for in a computationally efficient way. It is implemented in the computational crystallography toolbox and the Phenix software.

Afonine, Pavel V.↗