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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Micro- and nanostructured electro-active polymer actuators as smart muscles for incontinence treatment

Treatments of severe incontinence are currently based on purely mechanical systems that generally result in revision after three to five years. Our goal is to develop a prototype acting in a natural-analogue manner as artificial muscle, which is based on electro-active polymers. Dielectric actuators have outstanding performances including millisecond response times, mechanical strains of more than 10 % and power to mass densities similar to natural muscles. They basically consist of polymer films sandwiched between two compliant electrodes. The incompressible but elastic polymer film transduces the electrical energy into mechanical work according to the Maxwell pressure. Available polymer films are micrometers thick and voltages as large as kV are necessary to obtain 10 % strain. For medical implants, polymer films should be nanometer thin to realize actuation below 48 V. The metallic electrodes have to be stretchable to follow the strain of 10 % and remain conductive. Recent results on the stress/strain behavior of anisotropic EAP-cantilevers have shown dependencies on metal electrode preparation. We have investigated tunable anisotropic micro- and nanostructures for metallic electrodes. They show a preferred actuation direction with improved stress-strain behavior. The bending of the cantilever has been characterized by the laser beam deflection method. The impact of the electrode on the effective Young's Modulus is measured using an Ultra Nanoindentation Tester with an integrated reference system for soft polymer surfaces. Once ten thousand layers of nanometer-thin EAP actuators are available, devices beyond the envisioned application will flood the market.

36 MATERIALS SCIENCE↗
NASA NTRS2022

The International DORIS Service contribution to ITRF2020

For the realization of the 2020 International Terrestrial Reference Frame (ITRF2020), the International DORIS Service delivered to the International Earth Rotation and Reference Systems Service (IERS) a set of 1456 weekly solution files from 1993.0 to 2021.0 including station coordinates and Earth orientation parameters (EOPs). The data come from fourteen DORIS satellites: TOPEX/Poseidon, SPOT-2, SPOT-3, SPOT-4, SPOT-5, Envisat, Jason-1, Jason-2, Cryosat-2, Saral, HY-2A, Jason-3, Sentinel-3A and Sentinel-3B. In their processing, the four analysis centers which contributed to the DORIS combined solution used the latest time variable gravity models, the new mean pole and diurnal-subdiurnal tidal EOP models recommended by IERS. In addition, all the analysis centers included in their processing precise SPOT-5 solar panel angle values and quaternions for, at least, the Jason satellites. Furthermore, a new Alcatel phase center variation model was implemented for the ITRF2020 processing. The main objective of this study is to present the combination process and to analyze the impact of the new modeling on the performance of the new combined solution. Comparisons with the IDS contribution to ITRF2014 show that i) the application of the new phase center variations for the Alcatel DORIS ground antennas in the data processing combined with the gradual replacement over time of the Alcatel by Starec antennas implies a scale drift from 1993.0 to 2002.5 and ii) thanks to a better modeling of the surface forces on the satellites, the new combined solution shows smaller annual and 118-day signals in the geocenter. A new DORIS terrestrial reference frame was computed to evaluate the intrinsic quality of the new combined solution. That evaluation shows that over almost the full time span the intrinsic IDS scale values lie in a range of ±5 mm. After mid-2008, the new DORIS reference frame has an internal position consistency in North-East-Up better than 7.5 mm.

DORIS↗
NASA NTRS1996

The NIST Real-Time Control System (RCS): A Reference Model Architecture for Computational Intelligence

The Real-time Control System (RCS) developed at NIST and elsewhere over the past two decades defines a reference model architecture for design and analysis of complex intelligent control systems. The RCS architecture consists of a hierarchically layered set of functional processing modules connected by a network of communication pathways. The primary distinguishing feature of the layers is the bandwidth of the control loops. The characteristic bandwidth of each level is determined by the spatial and temporal integration window of filters, the temporal frequency of signals and events, the spatial frequency of patterns, and the planning horizon and granularity of the planners that operate at each level. At each level, tasks are decomposed into sequential subtasks, to be performed by cooperating sets of subordinate agents. At each level, signals from sensors are filtered and correlated with spatial and temporal features that are relevant to the control function being implemented at that level.

Albus, James S.↗
DOE OSTI2015

SU-E-T-516: Investigation of a Novel Radiochromic Radiation Reporting System Utilizing the Reduction of Ferric Ion

Purpose To introduce and characterize a new “reverse-Fricke” radiation reporting system utilizing the reduction of ferric ions (Fe{sup 3+}) to ferrous ions (Fe{sup 2+}). Methods Two formulations of the radiochromic reporting system, referred to as A and B, were prepared for investigation. Formulation-A consisted of 14 mM 1,10-phenanthroline, 42 mM ethanol, and 57 mM ammonium ferric oxalate in water. Formulation-B consisted of 27 mM 1,10-phenanthroline, 42 mM ethanol, and 28 mM ammonium ferric oxalate in water. Solutions were prepared immediately prior to irradiation with a Cobalt-60 unit with radiation doses of 0, 1, 5, 10, 15, 20, and 25 Gy. The change in optical density over the visible range of 450–650 nm was measured using a spectrophotometer immediately after irradiation. The effective atomic numbers of the formulations were calculated using Mayneord’s formula. Results Ionizing radiation energy absorbed in the solutions causes the reduction of ferric ions (Fe{sup 3+}) into ferrous ions (Fe{sup 2+}), which then forms a 1:3 red colored complex with 1,10-phenanthroline ([(C{sub 1} {sub 2}H{sub 8}N{sup 2}){sub 3}Fe]{sup 2+}) that can be measured spectrophotometrically. The absorbance spectra of the resulting complex displayed a peak maximum at 512 nm with a greater change in absorbance for Formulation-B after receiving comparable radiation doses. The change in absorbance relative to dose exhibited a linear response up to 25 Gy for both Formulation-A (R{sup 2} = 0.98) and Formulation-B (R{sup 2} = 0.97). The novel formulations were also nearly water equivalent (Zeff = 7.42) with effective atomic numbers of 7.65 and 7.52 and mass densities within 0.2% of water. Conclusion Both formulations displayed visible Fe{sup 2+} complex formation with 1,10-phenanthroline after irradiation using a Cobalt-60 source. The higher sensitivity measured for Formulation-B is attributed to the increase in 1,10-phenanthroline concentration and the increase in the 1,10-phenanthroline to ammonium ferric oxalate ratio. Further investigation of this radiation reporting system in a 3D matrix material is encouraged. NSF GRFP Grant Award #LH-102SPS.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Traffic Control via Connected and Automated Vehicles (CAVs): An Open-Road Field Experiment with 100 CAVs

The CIRCLES project aims to reduce instabilities in traffic flow, which are naturally occurring phenomena due to human driving behavior. Also called “phantom jams” or “stop-and-go waves,” these instabilities are a significant source of wasted energy. Toward this goal, the CIRCLES project designed a control system, referred to as the MegaController by the CIRCLES team, that could be deployed in real traffic. Our field experiment, the MegaVanderTest (MVT), leveraged a heterogeneous fleet of 100 longitudinally controlled vehicles as Lagrangian traffic actuators, each of which ran a controller with the architecture described in this article. The MegaController is a hierarchical control architecture that consists of two main layers. The upper layer is called the Speed Planner and is a centralized optimal control algorithm. It assigns speed targets to the vehicles, conveyed through the LTE cellular network. The lower layer is a control layer, running on each vehicle. It performs local actuation by overriding the stock adaptive cruise controller, using the stock onboard sensors. The Speed Planner ingests live data feeds provided by third parties as well as data from our own control vehicles and uses both to perform the speed assignment. The architecture of the Speed Planner allows for the modular use of standard control techniques, such as optimal control, model predictive control (MPC), kernel methods, and others. The architecture of the local controller allows for the flexible implementation of local controllers. Corresponding techniques include deep reinforcement learning (RL), MPC, and explicit controllers. Depending on the vehicle architecture, all onboard sensing data can be accessed by the local controllers or only some. Likewise, control inputs vary across different automakers, with inputs ranging from torque or acceleration requests for some cars to electronic selection of adaptive cruise control (ACC) setpoints in others. The proposed architecture technically allows for the combination of all possible settings proposed previously, that is {Speed Planner algorithms} × {local Vehicle Controller algorithms} × {full or partial sensing} × {torque or speed control}. As a result, most configurations were tested throughout the ramp up to the MegaVandertest (MVT).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

On the Preservation of Non-covalent Peptide Assemblies in a Tandem-Trapped Ion Mobility Spectrometer-Mass Spectrometer (TIMS-TIMS-MS)

Ion mobility spectrometry-mass spectrometry (IMS-MS) has demonstrated the ability to characterize structures of weakly-bound peptide assemblies. However, these assemblies can potentially dissociate during the IMS-MS measurement if they undergo energetic ion-neutral collisions. Here, we investigate the ability of tandem-trapped ion mobility spectrometry-mass spectrometry (TIMS-TIMS-MS) to retain weakly-bound peptide assemblies. We assess ion heating and dissociaton in the tandem-TIMS instrument using bradykinin and its assemblies as reference systems. Our data indicate that non-covalent bradykinin assemblies are largely preserved in TIMS-TIMS under carefully selected operating conditions. Importantly, we observe quadruply-charged bradykinin tetramers, which attests to the “softness” of our instrument. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Conductive overbraid of continuous fiber thermoplastic composite tows

Here, to meet the increasing demand for lightweight materials with multifunctional capabilities, a new high-rate manufacturing method and material system, referred to as M-TOW ® (multifunctional-tow) is introduced. Overbraiding is used to incorporate highly conductive wire onto the continuous fiber reinforced tow (M-TOW ® ), offering a solution for integrating thermal and electrical conductivity into hybrid-molded composite structures. The conductivity performance of different wire configurations are compared before and after forming the M TOW ® , measuring electrical conductivities up to 5.5 x 10 5 S / cm and thermal conductivities up to 21 W / mK. Results conclude that the integration of conductive wires into thermoplastic preforms is a viable means of expanding the functionality of lightweight, high strength composite structures.

3-dimensional reinforcement↗
DOE OSTI2012

Benchmarking ENDF/B-VII.1, JENDL-4.0 and JEFF-3.1.1 with MCNP6

Recent releases of three major world nuclear reaction data libraries, ENDF/B-VII.1, JENDL-4.0, and JEFF-3.1.1, have been tested extensively using benchmark calculations. The calculations were performed with the latest release of the continuous energy Monte Carlo neutronics code MCNP, i.e. MCNP6. Three types of benchmarks were used, viz. criticality safety benchmarks, (fusion) shielding benchmarks, and reference systems for which the effective delayed neutron fraction is reported. For criticality safety, more than 2000 benchmarks from the International Handbook of Criticality Safety Benchmark Experiments were used. Benchmarks from all categories were used, ranging from low-enriched uranium, compound fuel, thermal spectrum ones (LEU-COMP-THERM), to mixed uranium-plutonium, metallic fuel, fast spectrum ones (MIX-MET-FAST). For fusion shielding many benchmarks were based on IAEA specifications for the Oktavian experiments (for Al, Co, Cr, Cu, LiF, Mn, Mo, Si, Ti, W, Zr), Fusion Neutronics Source in Japan (for Be, C, N, O, Fe, Pb), and Pulsed Sphere experiments at Lawrence Livermore National Laboratory (for {sup 6}Li, {sup 7}Li, Be, C, N, O, Mg, Al, Ti, Fe, Pb, D2O, H2O, concrete, polyethylene and teflon). The new functionality in MCNP6 to calculate the effective delayed neutron fraction was tested by comparison with more than thirty measurements in widely varying systems. Among these were measurements in the Tank Critical Assembly (TCA in Japan) and IPEN/MB-01 (Brazil), both with a thermal spectrum, two cores in Masurca (France) and three cores in the Fast Critical Assembly (FCA, Japan), all with fast spectra. The performance of the three libraries, in combination with MCNP6, is shown to be good. The results for the LEU-COMP-THERM category are on average very close to the benchmark value. Also for most other categories the results are satisfactory. Deviations from the benchmark values do occur in certain benchmark series, or in isolated cases within benchmark series. Such instances can often be related to nuclear data for specific non-fissile elements, such as C, Fe, or Gd. Indications are that the intermediate and mixed spectrum cases are less well described. The results for the shielding benchmarks are generally good, with very similar results for the three libraries in the majority of cases. Nevertheless there are, in certain cases, strong deviations between calculated and benchmark values, such as for Co and Mg. Also, the results show discrepancies at certain energies or angles for e.g. C, N, O, Mo, and W. The functionality of MCNP6 to calculate the effective delayed neutron fraction yields very good results for all three libraries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor

Modeling the various properties of liquid water, particularly its reactivity, has been a longstanding challenge for simulation methods. Recently, ab initio simulations based on density functional theory (DFT) have come to the fore as tenable methods for calculating the properties and reactivity of water, with varying degrees of success for different exchange-correlation functionals. In particular, hybrid-GGA and meta-GGA functionals have been shown to reproduce many of the structural, dynamical, and energetic properties of water to a high degree of accuracy relative to their computational cost. Here, we show that the dual descriptor (DD) measure of nucleophilicity and electrophilicity, which is sometimes used to elucidate organic chemistry reaction mechanisms, can also be used to characterize the reactivity of DFTsimulated liquid water. The DD is especially apt for understanding the reactivity of excess electrons with water as its calculation explicitly involves adding and removing an excess electron from a reference system. We use the DD to explore the reactivity of water simulated using three different DFT functionals: the LDA functional (LDA), a hybrid-GGA functional (PBE0), and a hybrid meta- GGA functional (SCAN0). Using the DD, we show that the SCAN0 functional with the standard 25% Hartree–Fock exchange produces simulated liquid water with many regions that are far more reactive than either PBE0 or LDA. To understand the implications of these highly reactive regions, we then add a strong nucleophile in the form of an excess electron and find that although PBE0 and LDA predict stable hydrated electrons, the excess electron reacts nearly instantaneously with SCAN0 water via proton abstraction to form a hydrogen atom and hydroxide ion. We show that the DD provides the ability to not only predict whether or not liquid water will react with a hydrated electron but also which particular waters will be involved solely from analyzing pure water configurations generated with each functional. We rationalize this result in terms of the known trap-seeking behavior of injected hydrated electrons, which are able to find the most electronegative region in bulk water. These results highlight the utility of the dual descriptor as a fast and interpretable method for investigating condensed-phase reactivity with excess electrons.

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

Interplay between Interfacial Structures and Device Performance in Organic Solar Cells: A Case Study with the Low Work Function Metal, Calcium

A better understanding of how interfacial structure affects charge carrier recombination would benefit the development of highly efficient organic photovoltaic (OPV) devices. Here, transient photovoltage (TPV) and charge extraction (CE) measurements are used in combination with synchrotron radiation photoemission spectroscopy (SRPES) to gain insight into the correlation between interfacial properties and device performance. OPV devices based on PCDTBT/PC 71 BM with a Ca interlayer were studied as a reference system to investigate the interfacial effects on device performance. Devices with a Ca interlayer exhibit a lower recombination than devices with only an Al cathode at a given charge carrier density (n). Furthermore, the interfacial band structures indicate that the strong dipole moment produced by the Ca interlayer can facilitate the extraction of electrons and drive holes away from the cathode/polymer interface, resulting in beneficial reduction in interfacial recombination losses. These results help explain the higher efficiencies of devices made with Ca interlayers compared to that without the Ca interlayer.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Enhanced Photochemical Hydrogen Production by a Molecular Diiron Catalyst Incorporated into a Metal-Organic Framework

A molecular proton reduction catalyst [FeFe](dcbdt)(CO) 6 (1, dcbdt = 1,4-dicarboxylbenzene-2,3-dithiolate) with structural similarities to [FeFe]-hydrogenase active sites has been incorporated into a highly robust Zr(IV)-based metal–organic framework (MOF) by postsynthetic exchange (PSE). The PSE protocol is crucial as direct solvothermal synthesis fails to produce the functionalized MOF. The molecular integrity of the organometallic site within the MOF is demonstrated by a variety of techniques, including X-ray absorption spectroscopy. In conjunction with [Ru(bpy) 3 ] 2+ as a photosensitizer and ascorbate as an electron donor, MOF-[FeFe](dcbdt)(CO) 6 catalyzes photochemical hydrogen evolution in water at pH 5. The immobilized catalyst shows substantially improved initial rates and overall hydrogen production when compared to a reference system of complex 1 in solution. Improved catalytic performance is ascribed to structural stabilization of the complex when incorporated in the MOF as well as the protection of reduced catalysts 1 – and 1 2– from undesirable charge recombination with oxidized ascorbate.

Pullen, Sonja↗
DOE OSTI2018

Nanocrystalline Iron Monosulfides Near Stoichiometry

Solids composed of iron and sulfur are earth abundant and nontoxic, and can exhibit interesting and technologically important optical, electronic, and magnetic phenomena. However, the iron-sulfur (Fe-S) phase diagram is congested in regions of slight non-stoichiometric iron vacancies, and even when the iron atomic composition changes by even a few percent at standard temperature and pressure, there are myriad stable crystal phases that form with qualitatively different electronic properties. Here, we synthesized and characterized nanocrystals of the pyrrhotite-4M structure (Fe7S8) in an anhydrous oleylamine solvent. Upon heating from 140 °C to 180 °C, the solid sequentially transformed into two kinetically trapped FeS intermediate phases before reaching the pyrrhotite-4M final product. Finally, we assessed the effects of iron vacancies using the stoichiometric end-member, troilite, as a reference system. Density functional theory calculations show that iron vacancies in troilite shift the structure from hexagonal FeS to a monoclinic structure, similar to crystal structures of pyrrhotites, and suggest that this iron deficient troilite may be a stable intermediate between the two crystal structures. The calculations predict that defects also close the band gap in iron deficient troilite.

Science & Technology - Other Topics↗
DOE OSTI2023

Chemical bonding in americium oxides probed by X-ray spectroscopy

The electronic structure and the chemical state in Am binary oxides and Am-doped UO 2 were studied by means of X-ray absorption spectroscopy at shallow Am core (4d and 5d) edges. In particular, the Am 5f states were probed and the nature of their bonding to the oxygen states was analyzed. The interpretation of the experimental data was supported by the Anderson impurity model (AIM) calculations which took into account the full multiplet structure due to the interaction between 5f electrons as well as the interaction with the core hole. The sensitivity of the branching ratio of the Am 4d 3/2 and 4d 5/2 X-ray absorption lines to the chemical state of Am was shown using Am binary oxides as reference systems. The observed ratio for Am-doped UO 2 suggests that at least at low Am concentrations, americium is in the Am(III) state in the UO 2 lattice. To confirm the validity of the applied AIM approach, the analysis of the Am 4f X-ray photoelectron spectra of AmO 2 and Am 2 O 3 was also performed which revealed a good agreement between experiment and calculations. As a whole, AmO 2 can be classified as the charge-transfer compound with the 5f occupancy (n ƒ ) equal to 5.73 electrons, while Am 2 O 3 is rather a Mott–Hubbard system with n ƒ = 6.05.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Intermolecular structural correlations in model globular and unconcatenated ring polymer liquids

We employ the field theoretic polymer integral equation theory to construct a segment-level theory for the thermodynamics and pair structure of dense liquids of interpenetrating ring polymers and a simple globule model. The latter is defined by a fractal mass distribution on all internal length scales with an exponent equal to the spatial dimension (d F = d s = 3). In an isochoric ensemble the dimensionless compressibility and pressure is predicted to vary exponentially with macromolecular volume fraction. An intermolecular correlation hole exists down to small length scales. This model appears to be useful for a recently studied experimental soft nanoparticle suspension, and also serves as a reference system for our analysis of ring liquids. Motivated by simulations, a two-fractal exponent ring model is adopted for the intramolecular structure factor. At smaller lengths it describes chain-like macromolecules, while on larger scales it corresponds to a space-filling object in the sense that d F = d s = 3. The crossover between these two regimes is of order the entanglement length of the linear chain analog. Based on a constant compressibility ensemble, the effective volume fraction grows at intermediate values of degree of polymerization (N), and crosses over to a very slow logarithmic growth at large N. A weaker intermolecular correlation hole is predicted. The number of nearest neighbor rings increases dramatically at small N, akin to linear chain melts, but then tends to saturate at large N, in accord with simulations. We determine that the tools developed may be relevant for other partially interpenetrating soft objects such as core–shell nanogels or microgels.

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

Porphyrinoid actinide complexes

The diverse coordination modes and electronic features of actinide complexes of porphyrins and related oligopyrrolic systems (referred to as “porpyrinoids”) have been the subject of interest since the 1960s.

Vargas-Zúñiga, Gabriela I.↗
DOE OSTI2023

Analysis of the bonding in tetrahedrane and phosphorus-substituted tetrahedranes

The bonding structures of tetrahedrane, phosphatetrahedrane, diphosphatetrahedrane and triphosphatetrahedrane are studied by employing an intrinsic quasi-atomic orbital analysis. Ethane, cyclopropane and tetrahedral P 4 are employed as reference systems. The orbital analysis is paired with the computation of strain energies via isodesmic reactions. The results show that the increase in geometric strain upon transition from ethane to cyclopropane to tetrahedrane weakens the CC bonds, despite leading to shorter C–C interatomic distances. With the increase in strain, the orbitals centered on C and involved in the bonding of the cage structure are observed to have elevated p-character, and the orbital structure of C deviates from sp 3 hybridization. The systematic substitution of CH groups by P atoms in the cage structure of tetrahedrane leads to stronger CC bonds, larger angles in the cage structures of the resulting phosphatetrahedranes, lower p-character in the orbitals involved in the bonding of the cages, and lower strain energies. It is found that P is more amenable to strained molecular arrangements than is C, and that the propensity of a given atom to hybridize s and p functions, or the lack thereof, has implications in the stability of molecules with strained geometries. The combination of the calculations presented here with the existing literature provides insight into the apparent propensity of tetrahedrane and P 4 to ‘break’ their tetrahedral structures. Trends in the bonding interactions, such as bond strengths, s- and p-orbital characters and charge transfer are identified and related to the strain energy observed in each of the analyzed systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Streaked x-ray spectrometer having a discrete selection of Bragg geometries for Omega

The streaked x-ray spectrometer (SXS) is used with streak cameras [D. H. Kalantar, P. M. Bell, R. L. Costa, B. A. Hammel, O. L. Landen, T. J. Orzechowski, J. D. Hares, and A. K. L. Dymoke-Bradshaw, in 22nd International Congress on High-Speed Photography and Photonics, edited by D. L. Paisley and A. M. Frank (SPIE, Bellingham, WA, 1997), Vol. 2869, p. 680] positioned with a ten-inch manipulator on OMEGA [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)] and OMEGA EP [L. J. Waxer et al., Presented at CLEO/QELS 2008, San Jose, CA, 4-9 May 2008 (Paper JThB1)] for time-resolved, x-ray spectroscopy of laser-produced plasmas in the 1.4- to 20-keV photon-energy range. These experiments require measuring a portion of this photon-energy range to monitor a particular emission or absorption feature of interest. The SXS relies on a pinned mechanical reference system to create a discrete set of Bragg reflection geometries for a variety of crystals. A wide selection of spectral windows is achieved accurately and efficiently using this technique. It replaces the previous spectrometer designs that had a continuous Bragg angle adjustment and required a tedious alignment calibration procedure. The number of spectral windows needed for the SXS was determined by studying the spectral ranges selected by OMEGA users over the last decade. These selections are easily configured in the SXS using one of the 25 discrete Bragg reflection geometries and one of the six types of Bragg crystals, including two curved crystals.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗