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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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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.↗
DOE OSTI2017

Phase field modeling of microstructure evolution and concomitant effective conductivity change in solid oxide fuel cell electrodes

Microstructure evolution plays an important role in the performance degradation of SOFC electrodes. In this work, we propose a much improved phase field model to simulate the microstructure evolution in the electrodes of solid oxide fuel cell. We demonstrate that the tunability of the interfacial energy in this model has been significantly enhanced. Parameters are set to fit for the interfacial energies of a typical Ni-YSZ anode, an LSM-YSZ cathode and an artificial reference electrode, respectively. The contact angles at various triple junctions and the microstructure evolutions in two dimensions are calibrated to verify the model. As a demonstration of the capabilities of the model, three dimensional microstructure evolutions are simulated applying the model to the three different electrodes. The time evolutions of grain size and triple phase boundary density are analyzed. In addition, a recently proposed bound charge successive approximation algorithm is employed to calculate the effective conductivity of the electrodes during microstructure evolution. Furthermore, the effective conductivity of all electrodes are found to decrease during the microstructure evolution, which is attributed to the increased tortuosity and the loss of percolated volume fraction of the electrode phase.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2019

Self-consistent redshift estimation using correlation functions without a spectroscopic reference sample

ABSTRACT We present a new method to estimate redshift distributions and galaxy-dark matter bias parameters using correlation functions in a fully data driven and self-consistent manner. Unlike other machine learning, template, or correlation redshift methods, this approach does not require a reference sample with known redshifts. By measuring the projected cross- and auto-correlations of different galaxy sub-samples, e.g. as chosen by simple cells in colour–magnitude space, we are able to estimate the galaxy-dark matter bias model parameters, and the shape of the redshift distributions of each sub-sample. This method fully marginalizes over a flexible parametrization of the redshift distribution and galaxy-dark matter bias parameters of sub-samples of galaxies, and thus provides a general Bayesian framework to incorporate redshift uncertainty into the cosmological analysis in a data-driven, consistent, and reproducible manner. This result is improved by an order of magnitude by including cross-correlations with the cosmic microwave background and with galaxy–galaxy lensing. We showcase how this method could be applied to real galaxies. By using idealized data vectors, in which all galaxy-dark matter model parameters and redshift distributions are known, this method is demonstrated to recover unbiased estimates on important quantities, such as the offset Δz between the mean of the true and estimated redshift distribution and the 68 per cent, 95 per cent, and 99.5 per cent widths of the redshift distribution to an accuracy required by current and future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

LLNL Kimberlina 1.2 NUFT Simulations June 2018 (v2)

This dataset contains the output 6,000, 3-dimensional reactive multi-phase flow and transport aquifer simulations of brine and CO2 leakage into a protective aquiver in California’s San Joaquin Valley and input data files detailing the geologic mesh, aquifer physical properties and CO2 and brine injection rates. This data set was generated as an ongoing effort with the US DOE National Risk Assessment Partnership (NRAP) to evaluate the effectiveness of monitoring techniques to detect brine and CO2 leakage from legacy wells into underground sources of drinking water overlaying a CO2 storage reservoir. Each simulation contains a unique set of input parameters, generated stochastically. The outputs consist of these upper three geologic layers (from top): the Etchegoin, Macoma-Chanac, Santa Margarita-McLure formations. These simulations span the several distances (1, 3 and 6 km or wells W31-0.2, W31-0.5 and W31-1.0, respectively) from the CO2 injector, initiated from bottom hole pressure and saturation to calculate wellbore leakage from the storage reservoir, with low and high regional groundwater gradients and wellbore leakage into 5 leaky nodes. The dataset includes 1,000 unique simulations for each distance, which each contain a unique aquifer heterogeneity, aquifer and caprock permeability, and two model generations are included with a high permeability (prod07) and hybrid permeability (prod09). The range of permeability distributions is listed in Table 1. Each model generation consists of 3,000 simulations. Included in the dataset are the leakage rates determined from 2D wellbore models which utilize the pressure and CO2 saturation from LBL's reservoir simulations, NUFT mesh files with distributed lithology, NUFT rocktab files which describe the material properties for the geologic layers and the NUFT input files and post-processed output 'ntab' files. Each ntab file contains spatial (rows) and temporal (columns) model output tables for each model cell, the locations (x,y,z) and dimensions for each cells (dx, dy, dz). Table 1. Permeability distribution ranges for prod07 and prod09 model generations Geologic Layer: Permeability Range (log10 m^2) prod07 prod09 Etchegoin -12.92 to -10.92 -13.70 to -11.44 Macoma-Chanac -12.72 to -10.72 -13.50 to -11.24 Santa Margarita-McLure -12.70 to -10.70 -13.48 to -11.22 The input files used to generate the model include which are included in the dataset are: Time series of CO2 leakage input into the model (ex: Q_brn.W31-0.2.sim1000.layers123.tab) Time series of CO2 leakage input into the model (ex: Q_CO2.W31-0.2.sim1000.layers123.tab) Physical properties of the aquifer materials detailing the aquifer porosity, solid density, partitioning coefficients, permeabilities and van-Genuchten parameters detailed in a NUFT rocktab file: (ex: sim1000.usnt.rocktab) Numerical mesh and geologic data assigned to each model cell detailed in a NUFT genmsh format (ex: sim1000.mesh_k16.prod07.trans.genmsh) The primary output parameters are: pH (use absolute value) Change in TDS (mg/kg) Change in Pressure (Pa) Change CO2 gas saturation (fraction range 0.0-1.0) for example, the directory /p/lscratchh/mansoor1/nrap/kimberlina/prod09/mainfiles/sim1000/W31- 0.2 contains: sim1000.W31-0.2.trans.pH.red.ntab sim1000.W31-0.2.no_bg.trans.TDS.red.ntab sim1000.W31-0.2.usnt.P.deltabg.red.ntab sim1000.W31-0.2.usnt.CO2_sat.deltabg.red.ntab Each row in the NTAB files consist of model output per numerical grid cell. Each output file contains 33 columns (variables), including the information of numerical records, geologic location and sizes and the simulated parameter values over time. The first 13 variables are about numerical records and relative geologic information for a simulation grid: 1. index: simulation index 2. i: the ith grid of x-axis 3. j: the ith grid of y-axis 4. k: the ith grid of z-axis 5. element_ref: element reference 6. nuft_ind: nuft index 7. x: grid location in the x axis direction 8. y: grid location in the y axis direction 9. z: grid location in the z axis direction 10. dx: grid length in the x axis direction 11. dy: grid length in the y axis direction 12. dz: grid length in the z axis direction 13. volume: volume of the simulation grid The remainder (14, 15, 16...) variables are the simulated parameter values over time, take Pressure as an example, are: 14. 0.0y: initial pressure per cell. 15. 10.0y: simulated pressure at the end of the 10th year. 16. 20.0y: simulated pressure at the end of the 20th year. ... (repeated for every 10 years until 200 years)... The model extends 10,000 m, 5,000 m and 1,411 m in the x,y and z dimensions, respectively. The mesh consists of 164,832 cells with mesh dimensions of 101 x 51 x 32 (nx, ny, nz), with cell dimensions ranging from 100 m laterally (along x and y-axis) and model layers are as designated in the z-axis: Layer 1: atmosphere (1e-30 m thick) Layer 2: upper caprock (10 m thick) Layers 3-13: Etchegoin (536.23 m thck) Layers 14-27: Macoma-Chanac (679.04 m thick) Layers 28-32: Santa Margarita-McLure (185.94 m thick) The wellbore is placed along node i=51, j=26, and extends vertically along 5 nodes from the top to the bottom of the model. Special instructions when extracting files: Each Gzip archive (ex: prod07.sim1000-sim00099.tar.gz) contains 100 simulations. Gzip archives should be transferred into base directories (ie. In Linux: mkdir prod07; mv prod07.*.tar.gz prod07/.) before extracting, or files will be overwritten. Each sub-simulation tree should have the following file structure pattern (using the linux 'tree' command): |-- prod07 | |-- sim0001 | |-- W31-0.2 | | |-- Q_brn.W31-0.2.sim0001.layers123.tab | | |-- Q_co2.W31-0.2.sim0001.layers123.tab | | |-- sim0001.W31-0.2.no_bg.trans.TDS.red.ntab | | |-- sim0001.W31-0.2.trans.pH.red.ntab | | |-- sim0001.W31-0.2.usnt.CO2_sat.deltabg.red.ntab | | |-- sim0001.W31-0.2.usnt.P.deltabg.red.ntab | |-- W31-0.5 | | |-- Q_brn.W31-0.5.sim0001.layers123.tab | | |-- Q_co2.W31-0.5.sim0001.layers123.tab | | |-- sim0001.W31-0.5.no_bg.trans.TDS.red.ntab | | |-- sim0001.W31-0.5.trans.pH.red.ntab | | |-- sim0001.W31-0.5.usnt.CO2_sat.deltabg.red.ntab | | |-- sim0001.W31-0.5.usnt.P.deltabg.red.ntab | |-- W31-1.0 | | |-- Q_brn.W31-1.0.sim0001.layers123.tab | | |-- Q_co2.W31-1.0.sim0001.layers123.tab | | |-- sim0001.W31-1.0.no_bg.trans.TDS.red.ntab | | |-- sim0001.W31-1.0.trans.pH.red.ntab | | |-- sim0001.W31-1.0.usnt.CO2_sat.deltabg.red.ntab | | |-- sim0001.W31-1.0.usnt.P.deltabg.red.ntab | |-- sim0001.mesh_k16.prod07.trans.genmsh Disclaimer This document was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor Lawrence Livermore National Security, LLC, nor any of their employees makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States government or Lawrence Livermore National Security, LLC. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States government or Lawrence Livermore National Security, LLC, and shall not be used for advertising or product endorsement purposes. Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344. This report was reviewed and released as LLNL-MI-753464.

aquifer↗
DOE OSTI2015

Discovery of black dye crystal structure polymorphs: Implications for dye conformational variation in dye-sensitized solar cells

Here, we present the discovery of a new crystal structure polymorph (1) and pseudopolymorph (2) of the Black Dye, one of the world’s leading dyes for dye-sensitized solar cells, DSSCs (10.4% device performance efficiency). This reveals that Black Dye molecules can adopt multiple low-energy conformers. This is significant since it challenges existing models of the Black Dye···TiO 2 adsorption process that renders a DSSC working electrode; these have assumed a single molecular conformation that refers to the previously reported Black Dye crystal structure (3). The marked structural differences observed between 1, 2, and 3 make the need for modeling multiple conformations more acute. Additionally, the ordered form of the Black Dye (1) provides a more appropriate depiction of its anionic structure, especially regarding its anchoring group and NCS bonding descriptions. The tendency toward NCS ligand isomerism, evidenced via the disordered form 2, has consequences for electron injection and electron recombination in Black Dye embedded DSSC devices. Dyes 2 and 3 differ primarily by the absence or presence of a solvent of crystallization, respectively; solvent environment effects on the dye are thereby elucidated. This discovery of multiple Black Dye conformers from diffraction, with atomic-level definition, complements recently reported nanoscopic evidence for multiple dye conformations existing at a dye···TiO 2 interface, for a chemically similar DSSC dye; those results emanated from imaging and spectroscopy, but were unresolved at the submolecular level. Taken together, these findings lead to the general notion that multiple dye conformations should be explicitly considered when modeling dye···TiO 2 interfaces in DSSCs, at least for ruthenium-based dye complexes.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fluorescence Correlation Spectroscopy with Photobleaching Correction in Slowly Diffusing Systems

Fluorescence correlation spectroscopy (FCS) is a powerful tool to quantitatively study the diffusion of fluorescently labeled molecules. It allows in principle important questions of macromolecular transport and supramolecular aggregation in living cells to be addressed. However, the crowded environment inside the cells slows diffusion and limits the reservoir of labeled molecules, causing artifacts that arise especially from photobleaching and limit the utility of FCS in these applications. We present a method to compute the time correlation function from weighted photon arrival times, which compensates computationally during the data analysis for the effect of photobleaching. We demonstrate the performance of this method using numerical simulations and experimental data from model solutions. Using this technique, we obtain correlation functions in which the effect of photobleaching has been removed and in turn recover quantitatively accurate mean-square displacements of the fluorophores, especially when deviations from an ideal Gaussian excitation volume are accounted for by using a reference calibration correlation function. This allows quantitative FCS studies of transport processes in challenging environments with substantial photobleaching like in living cells in the future.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Development of a high current density, high temperature superconducting cable for pulsed magnets

Abstract A low AC loss Rare Earth Barium Copper Oxide (REBCO) cable, based on the VIPER cable technology has been developed by Commonwealth Fusion Systems for use in high field, REBCO based tokamaks. The new cable is composed of partitioned and transposed copper ‘petals’ shaped to fit together in a circular pattern with each petal containing a REBCO tape stack and insulated from each other to reduce AC losses. A stainless steel jacket adds mechanical robustness—also serving as a vessel for solder impregnation—while a tube runs through the middle for cooling purposes. Additionally, fiber optic sensors are placed under the tape stacks for quench detection. To qualify this design, a series of experiments were conducted as part of the SPARC tokamak Central Solenoid Model Coil program—to retire the risks associated with full scale, fast ramping, high flux HTS Central Solenoid (CS) and Poloidal Field (PF) coils for tokamak fusion power plants and net energy demonstrators. These risk study and risk reduction experiments include (1) AC loss measurement and model validation in the range of ~5 T/s, (2) an IxB electromagnetic loading of over 850 kN/m at the cable level and up to 300 kN/m at the stack level, (3) a transverse compression resilience of over 350 MPa, (4) manufacturability at tokamak relevant speeds and scales, (5) cable to cable joint performance, (6) fiber optic based quench detection speed, accuracy, and feasibility, and (7) overall winding pack integration and magnet assembly. The result is a cable technology, now referred to as PIT VIPER, with AC losses that measure fifteen times lower (at ~5 T/s) than its predecessor technology; a 2% or lower degradation of critical current (Ic) at high IxB electromagnetic loads; no detectable Ic degradation up to 570 MPa of transverse compression on the cable unit cell; end to end magnet manufacturing, consistently producing Ic values within 7% of the model prediction; cable to cable joint resistances at 20 K on the order of ~15 nΩ; and fast, functional quench detection capabilities that do not involve voltage taps. This cable technology will be tested comprehensively in a Central Solenoid Model Coil to prove its readiness for compact, high field tokamak operation.

Sanabria, Charlie (ORCID:0000000150175309)↗
NASA NTRS1982

An experimental study of mushroom shaped stall cells

Surface patterns characterized by a pair of counter-rotating swirls have been observed in connection with the conduction of surface flow visualization experiments involving test geometries with separated flows. An example of this phenomenon occurring on a finite wing with trailing edge stall has been referred to by Winkelmann and Barlow (1980) as 'mushroom shaped'. A description is presented of a collection of experimental results which show or suggest the occurrence of mushroom shaped stall cells on a variety of test geometries. Investigations conducted with finite wings, airfoil models, and flat plates are considered, and attention is given to studies involving the use of bluff models, investigations of shock induced boundary layer separation, and mushroom shaped patterns observed in a number of miscellaneous cases. It is concluded that the mushroom shaped stall cell appears commonly in separated flow regions.

Winkelmann, A. E.↗
NASA NTRS2016

Stochastic-Strength-Based Damage Simulation Tool for Ceramic Matrix and Polymer Matrix Composite Structures

Stochastic-based, discrete-event progressive damage simulations of ceramic-matrix composite and polymer matrix composite material structures have been enabled through the development of a unique multiscale modeling tool. This effort involves coupling three independently developed software programs: (1) the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC), (2) the Ceramics Analysis and Reliability Evaluation of Structures Life Prediction Program (CARES/ Life), and (3) the Abaqus finite element analysis (FEA) program. MAC/GMC contributes multiscale modeling capabilities and micromechanics relations to determine stresses and deformations at the microscale of the composite material repeating unit cell (RUC). CARES/Life contributes statistical multiaxial failure criteria that can be applied to the individual brittle-material constituents of the RUC. Abaqus is used at the global scale to model the overall composite structure. An Abaqus user-defined material (UMAT) interface, referred to here as "FEAMAC/CARES," was developed that enables MAC/GMC and CARES/Life to operate seamlessly with the Abaqus FEA code. For each FEAMAC/CARES simulation trial, the stochastic nature of brittle material strength results in random, discrete damage events, which incrementally progress and lead to ultimate structural failure. This report describes the FEAMAC/CARES methodology and discusses examples that illustrate the performance of the tool. A comprehensive example problem, simulating the progressive damage of laminated ceramic matrix composites under various off-axis loading conditions and including a double notched tensile specimen geometry, is described in a separate report.

composite structures↗
NASA NTRS1981

Direct conversion of light to radio frequency energy

A description is presented of the test results obtained with the latest models of the phototron. The phototron was conceived as a replacement for the high voltage solar cell-high power klystron combination for the solar power satellite concept. Physically, the phototron is a cylindrical evacuated glass tube with a photocathode, two grids, and a reflector electrode in a planar configuration. The phototron can be operated either in a biased mode where a low voltage is used to accelerate the electron beam produced by the photocathode or in an unbiased mode referred to as self-oscillation. The device is easily modulated by light input or voltage to broadcast in AM or FM. The range of operation of the present test model phototrons is from 2 to 200 MHz.

Freeman, J. W.↗
DOE OSTI2014

An integrated model supporting histological and biometric responses as predictive biomarkers of fish health status

In this work, an experimental system of histological (branchial lesions) biomarkers and biometric data in catfish (Sciades herzbergii) was modeled. The fish were sampled along known pollution areas (S1) and from environmental protect areas (S2) in São Marcos' Bay, Brazil. Gills were fixed in 10% formalin and usual histological techniques were used in the first gill arch right. The lesions were observed by light microscopy. There were no histopathological changes in animals captured at reference site (S1). However, in the catfish collected in the potentially contaminated area (S2) was observed several branchial lesions, such as lifting of the lamellar epithelium, fusion of some secondary lamellae, hypertrophy of epithelial cells and lamellar aneurysm. The analysis using the biometric data showed significant differences, being highest in fish analyzed in the reference area. This approach revealed spatial differences related with biometric patterns and morphological modifications of catfish.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Mercury Adsorption on Minerals and Its Effect on Microbial Methylation

Adsorbed or solid-phase inorganic mercury [Hg(II)] is commonly assumed immobile or less bioavailable for microbial uptake, although recent studies suggest that mineral-adsorbed Hg(II) is at least partially available for cell uptake and methylation. This study examined the adsorption of Hg(II) onto two reference minerals, hematite and montmorillonite, and evaluated Hg(II) uptake and methylation by a sulfate-reducing bacterium Desulfovibrio desulfuricans ND132 in laboratory incubations. Mineral-adsorbed Hg(II) on both hematite and montmorillonite was not only available for cell uptake and methylation but also resulted in a 2–3-fold increased methylmercury production compared to the mineral-free incubation. An optimal Hg(II) methylation was observed at a low to moderate mineral/solution ratio (1–5 g L–1) with fixed Hg(II) (25 nM) and cell concentrations. The result could be explained by decreased cellular immobilization of Hg(II) but enhanced close interactions between Hg(II) and cells both adsorbed or concentrated on mineral surfaces, leading to increased methylation. However, a high mineral/solution ratio inhibited Hg(II) methylation, likely as a result of a low Hg(II) coverage (per surface area) at high mineral loadings, which limit close contacts between Hg(II) and the cells. These results indicate that mineral-adsorbed Hg(II) may be directly available for microbial uptake or methylation, although whether the adsorption enhances or inhibits Hg(II) methylation may depend upon microniches, where Hg(II), microbes, and minerals co-exist in the natural environment. We suggest that future studies are performed to establish quantitative relationships of bioavailable Hg(II) with not only the dissolved but also adsorbed Hg(II) species to improve model predictions of Hg(II) fate and transformations.

Zhao, Linduo↗
DOE OSTI2017

Quantitative Reflection Imaging for the Morphology and Dynamics of Live Aplysia californica Pedal Ganglion Neurons Cultured on Nanostructured Plasmonic Crystals

We describe a reflection imaging system that consists of a plasmonic crystal, a common laboratory microscope, and band-pass filters for use in the quantitative imaging and in situ monitoring of live cells and their substrate interactions. Surface plasmon resonance (SPR) provides a highly sensitive method to monitor changes in physicochemical properties occurring at metal-dielectric interfaces. Polyelectrolyte thin films deposited using the layer-by-layer (LBL) self-assembly method provide a reference system for calibrating the reflection contrast changes that occur when the polyelectrolyte film thickness changes and provide insight into the optical responses that originate from the multiple plasmonic features supported by this imaging system. Finitedifference time-domain (FDTD) simulations of the optical responses measured experimentally from the polyelectrolyte reference system are used to provide a calibration of the optical system for subsequent use in quantitative studies investigating live cell dynamics in cultures supported on a plasmonic crystal substrate. Live Aplysia californica pedal ganglion neurons cultured in artificial seawater were used as a model system through which to explore the utility of this plasmonic imaging technique. Here, the morphology of cellular peripheral structures ≲80 nm in thickness were quantitatively analyzed, and the dynamics of their trypsin-induced surface detachment were visualized. These results illustrate the capacities of this system for use in investigations of the dynamics of ultrathin cellular structures within complex bioanalytical environments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

Potential hazards to embryo implantation: A human endometrial in vitro model to identify unwanted antigestagenic actions of chemicals

Embryo implantation is a crucial step in human reproduction and depends on the timely development of a receptive endometrium. The human endometrium is unique among adult tissues due to its dynamic alterations during each menstrual cycle. It hosts the implantation process which is governed by progesterone, whereas 17β-estradiol regulates the preceding proliferation of the endometrium. The receptors for both steroids are targets for drugs and endocrine disrupting chemicals. Chemicals with unwanted antigestagenic actions are potentially hazardous to embryo implantation since many pharmaceutical antiprogestins adversely affect endometrial receptivity. This risk can be addressed by human tissue-specific in vitro assays. As working basis we compiled data on chemicals interacting with the PR. In our experimental work, we developed a flexible in vitro model based on human endometrial Ishikawa cells. Effects of antiprogestin compounds on pre-selected target genes were characterized by sigmoidal concentration–response curves obtained by RT-qPCR. The estrogen sulfotransferase (SULT1E1) was identified as the most responsive target gene by microarray analysis. The agonistic effect of progesterone on SULT1E1 mRNA was concentration-dependently antagonized by RU486 (mifepristone) and ZK137316 and, with lower potency, by 4-nonylphenol, bisphenol A and apigenin. The negative control methyl acetoacetate showed no effect. The effects of progesterone and RU486 were confirmed on the protein level by Western blotting. We demonstrated proof of principle that our Ishikawa model is suitable to study quantitatively effects of antiprogestin-like chemicals on endometrial target genes in comparison to pharmaceutical reference compounds. This test is useful for hazard identification and may contribute to reduce animal studies. -- Highlights: ► We compare progesterone receptor-mediated endometrial effects of chemicals and drugs. ► 4-Nonylphenol, bisphenol A and apigenin exert weak antigestagenic activity. ► SULT1E1 is a significant marker for endometrial antiprogestin effects. ► Ishikawa cells are a tissue-specific approach for characterization of SPRMs. ► Chemicals acting as progesterone receptor antagonists may exert antifertility effects.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Modeling of current characteristics of segmented Langmuir probe on DEMETER

We model the current characteristics of the DEMETER Segmented Langmuir probe (SLP). The probe is used to measure electron density and temperature in the ionosphere at an altitude of approximately 700 km. It is also used to measure the plasma flow velocity in the satellite frame of reference. The probe is partitioned into seven collectors: six electrically insulated spherical segments and a guard electrode (the rest of the sphere and the small post). Comparisons are made between the predictions of the model and DEMETER measurements for actual ionospheric plasma conditions encountered along the satellite orbit. Segment characteristics are computed numerically with PTetra, a three-dimensional particle in cell simulation code. In PTetra, space is discretized with an unstructured tetrahedral mesh, thus, enabling a good representation of the probe geometry. The model also accounts for several physical effects of importance in the interaction of spacecraft with the space environment. These include satellite charging, photoelectron, and secondary electron emissions. The model is electrostatic, but it accounts for the presence of a uniform background magnetic field. PTetra simulation results show different characteristics for the different probe segments. The current collected by each segment depends on its orientation with respect to the ram direction, the plasma composition, the magnitude, and the orientation of the magnetic field. It is observed that the presence of light H{sup +} ions leads to a significant increase in the ion current branch of the I-V curves of the negatively polarized SLP. The effect of the magnetic field is demonstrated by varying its magnitude and direction with respect to the reference magnetic field. It is found that the magnetic field appreciably affects the electron current branch of the I-V curves of certain segments on the SLP, whereas the ion current branch remains almost unaffected. PTetra simulations are validated by comparing the computed characteristics and their angular anisotropy with the DEMETER measurements, as simulation results are found to be in good agreement with the measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A Comprehensive Simulation Study to Evaluate Future Vehicle Energy and Cost Reduction Potential

Under the umbrella of EERE’s Office of Sustainable Transportation, the U.S. Department of Energy’s (DOE) Vehicle Technologies Office (VTO) and Hydrogen and Fuel Cell Technologies Office (HFTO) seek to develop sustainable, affordable, and efficient technologies for transportation of goods and people. Translating investments in advanced transportation component technologies and powertrains to estimate the potential for vehicle-level fuel savings is critical to understanding DOE’s impact and success in this mission For this study, Argonne National Laboratory (Argonne) simulated technologies funded by VTO and HFTO for light-duty vehicles across the following: Powertrain configurations (conventional, power-split hybrid electric vehicle, extended-range electric vehicle, battery electric drive, and fuel-cell vehicles); Vehicle classes (compact car, mid-size car, small sport utility vehicle [SUV], mid-size SUV, and pickup truck); Fuels (gasoline, diesel, natural gas, hydrogen, and battery electricity). We assessed each technology for five different timeframes: laboratory years 2015 (reference), 2020, 2025, 2030, and 2045. We assumed a delay of 5 years between laboratory year and model year (i.e., the year the technology is introduced into production). Finally, we included uncertainties for both technology performance and cost by considering two cases (note that these cases are not intended as predictions of future performance): Low case , aligned with DOE technology manager estimates of expected original equipment manufacturer (OEM) improvements based on business as usual regulatory and market environments; High case , aligned with aggressive technology advancements based on research and development (R&D) targets developed through support by VTO and HFTO. We estimated the energy and cost impact of different technologies using Autonomie (Argonne undated), a state-of-the-art vehicle system simulation tool developed by Argonne and used to assess the energy consumption, performance, and cost of multiple advanced vehicle technologies. The tool comprises a complete set of vehicle models to assess impacts across a wide range of classes (from light- to heavy-duty), powertrain configurations (from conventional to hybrid electric vehicles [HEVs], fuel cell electric vehicles [FCEVs], plug-in hybrid electric vehicles [PHEVs], and battery electric vehicles [BEVs]), components, and control strategies, including vehicle-level and component-level controls developed and calibrated using dynamometer test data. Autonomie has been used to support a wide range of studies: analyzing various component technologies, sizing powertrain components to meet different vehicle requirements, comparing the benefits of powertrain configurations, optimizing both heuristic and route-based vehicle energy control, and predicting transportation energy use when paired with a traffic modeling tool such as POLARIS. This report documents the assumptions made and the vehicle-level energy consumption benefits and associated technology costs estimated for various types of light-duty vehicles. Details regarding vehicle assumptions and simulation results are available in the spreadsheets accompanying this report.

08 HYDROGEN↗
DOE OSTI2015

Scalar perturbations in the late Universe: viability of the Chaplygin gas models

We study the late-time evolution of the Universe where dark energy (DE) is parametrised by a modified generalised Chaplygin gas (mGCG) on top of cold dark matter (CDM) . We also take into account the radiation content of the Universe. In this context, the late stage of the evolution of the universe refers to the epoch where CDM is already clustered into inhomogeneously distributed discrete structures (galaxies, groups and clusters of galaxies). Under these conditions, the mechanical approach is an adequate tool to study the Universe deep inside the cell of uniformity. To be more accurate, we study scalar perturbations of the Friedmann-Lemaȋtre-Robertson-Walker metric due to inhomogeneities of CDM as well as fluctuations of radiation and mGCG, the later driving the late-time acceleration of the universe. Our analysis applies as well to the case where mGCG plays the role of DM and DE . We select the sets of parameters of the mGCG that are compatible with the mechanical approach. These sets define prospective mGCG models. By comparing the selected sets of models with some of the latest observational data results, we conclude that the mGCG is in tight agreement with those observations particularly for a mGCG playing the role of DE and DM.

79 ASTRONOMY AND ASTROPHYSICS↗