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DOE OSTI2018

Nanoscale view of assisted ion transport across the liquid–liquid interface

During solvent extraction, amphiphilic extractants assist the transport of metal ions across the liquid–liquid interface between an aqueous ionic solution and an organic solvent. Investigations of the role of the interface in ion transport challenge our ability to probe fast molecular processes at liquid–liquid interfaces on nanometer-length scales. Recent development of a thermal switch for solvent extraction has addressed this challenge, which has led to the characterization by X-ray surface scattering of interfacial intermediate states in the extraction process. Here, we review and extend these earlier results. We find that trivalent rare earth ions, Y(III) and Er(III), combine with bis(hexadecyl) phosphoric acid (DHDP) extractants to form inverted bilayer structures at the interface; these appear to be condensed phases of small ion–extractant complexes. The stability of this unconventional interfacial structure is verified by molecular dynamics simulations. The ion–extractant complexes at the interface are an intermediate state in the extraction process, characterizing the moment at which ions have been transported across the aqueous–organic interface, but have not yet been dispersed in the organic phase. In contrast, divalent Sr(II) forms an ion–extractant complex with DHDP that leaves it exposed to the water phase; this result implies that a second process that transports Sr(II) across the interface has yet to be observed. Calculations demonstrate that the budding of reverse micelles formed from interfacial Sr(II) ion–extractant complexes could transport Sr(II) across the interface. Our results suggest a connection between the observed interfacial structures and the extraction mechanism, which ultimately affects the extraction selectivity and kinetics.

Liang, Zhu↗

DOE OSTI2024

Non-Invasive Biophysical Techniques to Monitor the Structural Plasticity of the Photosynthetic Machinery of Live Diatom Cells

The photosynthetic performance of diatoms depends largely on the organization and structural flexibility of their thylakoid membranes, the densely packed, highly organized membrane vesicles in which light reactions of photosynthesis occur. Different regulatory mechanisms that fine tune the photosynthetic functions affect the organization of the photosynthetic machinery at different levels of structural complexity, from the level of individual protein complexes to the macroarray of membrane proteins and the remodeling of the entire thylakoid membrane system. To monitor these reorganizations, non-invasive techniques are of special value. In this chapter, we focus our attention on three of these techniques, which have been demonstrated to provide unique and useful information on the structure and structural and functional plasticity of live diatom cells: (i) circular dichroism (CD) spectroscopy, which has provided unique information on the chiral (macro-)organization of protein complexes and on their rapid, reversible reorganizations, fine-tuning the light-harvesting processes, as well as on variations in the short-range excitonic interactions in the antenna complexes; (ii) small-angle neutron scattering (SANS), which has been used to determine the periodic organization of the thylakoid membranes and to monitor reversible ultrastructural changes on the time-scale of minutes, induced by variations in the environmental conditions such as changes in temperature or light intensity; and (iii) electrochromic shift absorbance transients (ΔA ECS ), a spectroscopic tool which has been shown to be capable of identifying distinct functional groups of the light-harvesting carotenoid fucoxanthin in different diatoms and in cells exposed to different light intensities. Future use of these techniques will most certainly contribute to the deeper understanding of key regulatory mechanisms of photosynthesis in diatoms.

Szabo, Milan↗

DOE OSTI2017

Inkjet Printing of Single-Crystalline Bi 2 Te 3 Thermoelectric Nanowire Networks

Large-scale and low-cost fabrication techniques are needed to commercialize highly efficient, nanomaterial-based thermoelectric generators (TEGs) for use in small-scale, flexible applications (e.g., wearable energy harvesters). This study presents the first demonstration of inkjet-printed networks of phase-pure, single-crystalline Bi 2 Te 3 thermoelectric nanowires (BTNWs) that are amenable to large-scale production. The BTNWs are synthesized via chemical batch processing and formulated into a jettable ink that is printed onto glass substrates and subsequently annealed in nitrogen and forming gas environments. The inkjet-printed BTNWs annealed in forming gas provide the most favorable results with comparable thermoelectric performances to bulk Bi 2 Te 3 materials (Seebeck coefficient up to 140 µV K -1 ) while approximately utilizing only 1% to 3% of the telluride materials found in their bulk counterparts. Thus, these printed BTNWs help pave the way for the development of low-cost and scalable TEGs.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms

Abstract A high‐performance implementation of the coupled‐cluster singles, doubles, and perturbative triples [CCSD(T)] is developed in the Massively Parallel Quantum Chemistry program. Novel features include: (1) reduced memory requirements via a density‐fitting (DF) CCSD implementation utilizing distributed lazy evaluation for tensors with more than two unoccupied indices and (2) the ability to utilize efficiently many‐core nodes (Intel Xeon Phi) and heterogeneous nodes with multiple NVIDIA GPUs on each node. All data that are greater than quadratic in the system size are distributed among processes. Excellent strong scaling is observed on distributed‐memory computers equipped with conventional CPUs, Intel Xeon Phi processors, and heterogeneous nodes with multiple NVIDIA GPUs Canonical CCSD(T) energies can be evaluated for systems containing 200 electrons and 1000 basis functions in a few days using a small size commodity cluster, with even larger computations possible on leadership‐class computing resources.

Peng, Chong↗

DOE OSTI2016

Large scale nanoparticle screening for small molecule analysis in laser desorption ionization mass spectrometry

Nanoparticles (NPs) have been suggested as efficient matrixes for small molecule profiling and imaging by laser-desorption ionization mass spectrometry (LDI-MS), but so far there has been no systematic study comparing different NPs in the analysis of various classes of small molecules. Here, we present a large scale screening of 13 NPs for the analysis of two dozen small metabolite molecules. Many NPs showed much higher LDI efficiency than organic matrixes in positive mode and some NPs showed comparable efficiencies for selected analytes in negative mode. Our results suggest that a thermally driven desorption process is a key factor for metal oxide NPs, but chemical interactions are also very important, especially for other NPs. Furthermore, the screening results provide a useful guideline for the selection of NPs in the LDI-MS analysis of small molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Size and Temperature Dependence of Electron Transfer between CdSe Quantum Dots and a TiO 2 Nanobelt

Understanding charge transfer reactions between quantum dots (QD) and metal oxides is fundamental for improving photocatalytic, photovoltaic and electronic devices. The complexity of these processes makes it difficult to find an optimum QD size with rapid charge injection and low recombination. We combine time-domain density functional theory with nonadiabatic molecular dynamics to investigate the size and temperature dependence of the experimentally studied electron transfer and charge recombination at CdSe QD-TiO 2 nanobelt (NB) interfaces. The electron injection rate shows strong dependence on the QD size, increasing for small QDs. The rate exhibits Arrhenius temperature dependence, with the activation energy of the order of millielectronvolts. The charge recombination process occurs due to coupling of the electronic subsystem to vibrational modes of the TiO 2 NB. Inelastic electron-phonon scattering happens on a picosecond time scale, with strong dependence on the QD size. Our simulations demonstrate that the electron-hole recombination rate decreases significantly as the QD size increases, in excellent agreement with experiments. The temperature dependence of the charge recombination rates can be successfully modeled within the framework of the Marcus theory through optimization of the electronic coupling and the reorganization energy. Our simulations indicate that by varying the QD size, one can modulate the photoinduced charge separation and charge recombination, fundamental aspects of the design principles for high efficiency devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Stitch v. 1.0 IO Library

Lofstead, Gerald↗

DOE OSTI2019

Stitch v. 1.1 IO Library

Stitch is a new IO library focused around supporting simulations where only a small portion of the simulation space changes at each timestep. It improves storage efficiency by only storing the changed data and constructs on request a view of an arbitrary region at a given time by stitching together parts of various outputs. This enables scaling from a single process to 100s of nodes. The earlier version performance of the library as the data size scaled was too slow. Changes were made to improve the performance by a factor of about 30x in the production applications. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Lofstead, Gerald↗

DOE OSTI2020

SAM™ (System Advisor Model™) [SWR-16-02, SWR-10-13]

See the SAM™ website to build a desktop version of the National Laboratory of the Rockies' (NLR's) System Advisor Model™ (SAM). https://sam.nlr.gov/ The System Advisor Model™ (SAM™) is a free techno-economic software model that facilitates decision-making for people in the renewable energy industry: -Project managers and engineers -Policy analysts -Technology developers -Researchers SAM can model many types of renewable energy systems: -Photovoltaic systems, from small residential rooftop to large utility-scale systems -Battery storage with Lithium ion, lead acid, or flow batteries for front-of-meter or behind-the-meter applications -Concentrating Solar Power systems for electric power generation, including parabolic trough, power tower, and linear Fresnel -Industrial process heat from parabolic trough and linear Fresnel systems -Wind power, from individual turbines to large wind farms -Marine energy wave and tidal systems -Solar water heating -Fuel cells -Geothermal power generation -Biomass combustion for power generation -High concentration photovoltaic systems SAM's financial models are for the following types of projects: -Residential and commercial projects where the renewable energy system is on the customer side of the electric utility meter (behind the meter), and power from the system is used to reduce the customer's electricity bill. -Power purchase agreement (PPA) projects where the system is connected to the grid at an interconnection point, and the project earns revenue through power sales. The project may be owned and operated by a single owner or by a partnership involving a flip or leaseback arrangement. -Third party ownership where the system is installed on the customer's (host) property and owned by a separate entity (developer), and the host is compensated for power generated by the system through either a PPA or lease agreement. For a more detailed description of SAM, see Blair et al. (2018), System Advisor Model (SAM) General Description (Version 2017.9.5), NREL/TP-6A20-70414. https://www.nrel.gov/docs/fy18osti/70414.pdf

Ryberg, David↗

DOE OSTI2018

Demonstration of Chemical Decladding and Disposition Options for Non-Al Clad Fuels in H-Canyon

Aqueous disposition of non-Al clad fuels was studied in order to determine if H-Canyon would be a viable disposition option for this type of L-Basin fuel. A review of the L-Basin fuel types and its condition was done suggesting two major cladding types, Zircaloy and 304L stainless steel needed to be studied. Dissolution flowsheets options were reviewed. Sulfex and Zirflex processes were chosen as best for H-Canyon integration. Both process flowsheets were demonstrated on a lab scale to determine decladding rate, and off-gas and waste production. The resulting data suggested decladding in H-Canyon was an option but dissolver corrosion as well as off-gas and waste generation needed to be addressed. Small scale dissolution in a hot cell of smaller damaged fuel is a viable option with the flowsheets tested.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Adaptive Fault Detection Based on Neural Networks and Multiple Sampling Points for Distribution Networks and Microgrids

Smart networks such as microgrid (MG) and active distribution networks (ADN) have been recently playing an important role in power system operation. The design and implementation of appropriate protection systems for such networks must be addressed, which imposes new technical challenges. This paper presents the implementation and validation aspects of an adaptive fault detection strategy based on neural networks (NNs) and multiple sampling points for ADN and MG. The solution is implemented on an edge device. Artificial NNs are used to derive a data-driven model that uses only local measurements to detect fault states of the network without the need for communication infrastructure. Multiple sampling points are used to derive a data-driven model, which allows the generalization considering the implementation in physical systems. The adaptive fault detector model is implemented on a Jetson Nano system, which is a single-board computer (SBC) with a small Graphic Processing Unit (GPU) intended to run machine learning loads at the edge. The proposed method is tested in a physical, real-life, low-voltage network located at Universidad del Norte, Colombia. This testing network is based on the IEEE-13 Node Test Feeder scaled down to 220 V. The validation in a simulation environment shows the accuracy and dependability above 99.6%, while the real-time tests show the accuracy and dependability of 95.5% and 100%, respectively. Without hard-to-derive parameters, the easy-to-implement embedded model highlights the potential for real-life applications.

42 ENGINEERING↗

NASA NTRS1980

Anion permselective membrane

The efforts on the synthesis of polymer anion redox membranes were mainly concentrated in two areas, membrane development and membrane fabrication. Membrane development covered the preparation and evaluation of experimental membranes systems with improved resistance stability and/or lower permeability. Membrane fabrication covered the laboratory scale production of prime candidate membranes in quantities of up to two hundred and sizes up to 18 inches x 18 inches (46 cm x 46 cm). These small (10 in x 11 in) and medium sized membranes were mainly for assembly into multicell units. Improvements in processing procedures and techniques for preparing such membrane sets lifted yields to over 90 percent.

Hodgdon, R. B.↗

NASA NTRS1983

The dynamic response of the high-latitude thermosphere and geostrophic adjustment

The theory of geostrophic adjustment in which the adjustment process is critically dependent on the ratio of the scale size of the forcing to the Rossby radius of deformation, is applied to the qualitative explanation of certain features of the response of the high latitude thermosphere to inputs of energy and momentum. When the ratio is small, large wind speeds are efficiently generated by a momentum source, and when small, changes in the mass field associated with a heat source are more effectively produced. The Rossby radius variation with height explains the qualitatively different responses of the high latitude E and F regions during disturbed geomagnetic conditions as shown by both observations and numerical models. The present analytic solutions are in good agreement with model results concerning energy apportionment between divergent and rotational components of the wind field as a function of wavenumber.

Larsen, M. F.↗

NASA NTRS1986

Cascade model of coronal heating

It is suggested that the quasi-static evolution of coronal magnetic structures is characterized by a cascade of magnetic energy to smaller length scales. This cascade process takes place on a time scale t sub b determined entirely by the photospheric motions. The Ohmic heating rate E sub H in the statistically stationary state was estimated using observational data on the diffusivity of photospheric motions; E sub H turned out to be too small by a factor of 40 when compared with observed coronal energy losses. However, given the fact that the theoretical estimate is based on a rather uncertain extrapolation to the diffusive regime, current heating cannot be ruled out as a viable mechanism of coronal heating.

Vanballegooijen, A. A.↗

NASA NTRS1999

Design of a Novel Gaseous Hydrogen-Oxygen Rocket Injector Element

NASA and Aerojet are developing a Rocket-Based Combined Cycle (RBCC) engine under the Advanced Reusable Technology program. The rocket application requires that the combustion process be stable, complete, and take place in as short a distance as possible without compromising the structural integrity of the injector itself. A novel gaseous hydrogen-oxygen rocket injector element design was arrived at through an iterative design process making extensive use of CFD simulations, which resulted in a design that is meeting design goals. Sub-scale versions of the injector have been built and tested in a unique test-rig and in a sub-scale RBCC engine. The Aerojet RBCC concept integrates small rocket thrusters into the rearfacing base area of struts placed in the flowpath of a scramjet (Supersonic Combusting Ramjet) engine. In one mode of operation, at vehicle takeoff, the rockets provide the primary thrust with additional thrust coming from an ejector effect as air is drawn into the engine inlet, entrained, and accelerated by the rocket exhaust.

Glenn, Dennis E.↗

NASA NTRS2000

BOREAS AFM-12 1-km AVHRR Seasonal Land Cover Classification

The Boreal Ecosystem-Atmosphere Study (BOREAS) Airborne Fluxes and Meteorology (AFM)-12 team's efforts focused on regional scale Surface Vegetation and Atmosphere (SVAT) modeling to improve parameterization of the heterogeneous BOREAS landscape for use in larger scale Global Circulation Models (GCMs). This regional land cover data set was developed as part of a multitemporal one-kilometer Advanced Very High Resolution Radiometer (AVHRR) land cover analysis approach that was used as the basis for regional land cover mapping, fire disturbance-regeneration, and multiresolution land cover scaling studies in the boreal forest ecosystem of central Canada. This land cover classification was derived by using regional field observations from ground and low-level aircraft transits to analyze spectral-temporal clusters that were derived from an unsupervised cluster analysis of monthly Normalized Difference Vegetation Index (NDVI) image composites (April-September 1992). This regional data set was developed for use by BOREAS investigators, especially those involved in simulation modeling, remote sensing algorithm development, and aircraft flux studies. Based on regional field data verification, this multitemporal one-kilometer AVHRR land cover mapping approach was effective in characterizing the biome-level land cover structure, embedded spatially heterogeneous landscape patterns, and other types of key land cover information of interest to BOREAS modelers.The land cover mosaics in this classification include: (1) wet conifer mosaic (low, medium, and high tree stand density), (2) mixed coniferous-deciduous forest (80% coniferous, codominant, and 80% deciduous), (3) recent visible bum, vegetation regeneration, or rock outcrops-bare ground-sparsely vegetated slow regeneration bum (four classes), (4) open water and grassland marshes, and (5) general agricultural land use/ grasslands (three classes). This land cover mapping approach did not detect small subpixel-scale landscape features such as fens, bogs, and small water bodies. Field observations and comparisons with Landsat Thematic Mapper (TM) suggest a minimum effective resolution of these land cover classes in the range of three to four kilometers, in part, because of the daily to monthly compositing process. In general, potential accuracy limitations are mitigated by the use of conservative parameterization rules such as aggregation of predominant land cover classes within minimum horizontal grid cell sizes of ten kilometers. The AFM-12 one-kilometer AVHRR seasonal land cover classification data are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files are available on a CD-ROM (see document number 20010000884).

Steyaert, Lou↗

NASA NTRS2001

Simulation of MEMS for the Next Generation Space Telescope

The NASA Goddard Space Flight Center (GSFC) is developing optical micro-electromechanical system (MEMS) components for potential application in Next Generation Space Telescope (NGST) science instruments. In this work, we present an overview of the electro-mechanical simulation of three MEMS components for NGST, which include a reflective micro-mirror array and transmissive microshutter array for aperture control for a near infrared (NIR) multi-object spectrometer and a large aperture MEMS Fabry-Perot tunable filter for a NIR wide field camera. In all cases the device must operate at cryogenic temperatures with low power consumption and low, complementary metal oxide semiconductor (CMOS) compatible, voltages. The goal of our simulation efforts is to adequately predict both the performance and the reliability of the devices during ground handling, launch, and operation to prevent failures late in the development process and during flight. This goal requires detailed modeling and validation of complex electro-thermal-mechanical interactions and very large non-linear deformations, often involving surface contact. Various parameters such as spatial dimensions and device response are often difficult to measure reliably at these small scales. In addition, these devices are fabricated from a wide variety of materials including surface micro-machined aluminum, reactive ion etched (RIE) silicon nitride, and deep reactive ion etched (DRIE) bulk single crystal silicon. The above broad set of conditions combine to be a formidable challenge for space flight qualification analysis. These simulations represent NASA/GSFC's first attempts at implementing a comprehensive strategy to address complex MEMS structures.

Mott, Brent↗

NASA NTRS1999

Mesoscale Eddies, Satellite Altimetry, and New Production in the Sargasso Sea

Satellite altimetry and hydrographic observations are used to characterize the mesoscale eddy field in the Sargasso Sea near Bermuda and to address the role of physical processes on the supply of new nutrients to the euphotic zone. The observed sea level anomaly (SLA) field is dominated by the occurrence of westward propagating features with SLA signatures as large as 25 cm, Eulerian temporal scales of roughly a month, lifetimes of several months, spatial scales of approximately 200 km, and a propagation of approximately 5 cm/s . Hydrographic estimates of dynamic height anomaly (referenced to 4000 dbar) are well correlated with satellite SLA (r(sup 2) = 0.65), and at least 85% of the observed dynamic height variability is associated with the first baroclinic mode of motion. This allows us to apply the satellite observations to remotely estimate isopycnal displacements and the flux of nutrients into the euphotic zone due to eddy pumping. Eddy pumping is the process by which mesoscale eddies induce isopycnal displacements that lift nutrient- replete waters into the euphotic zone, driving new primary production. A kinematic approach to the estimation of the eddy pumping results in a flux of 0.24+/-0.1 mol N/sq m/yr (including a scale estimate for the small contribution due to 18 deg water eddies). This flux is more than an order of magnitude larger than the diapycnal diffusive flux as well as scale estimates for the vertical transport due to isopycnal mixing along sloping isopycnal surfaces. Eddy pumping and wintertime convection are the two dominant mechanisms transporting new nutrients into the euphotic zone, and the sum of all physical new nutrient supply fluxes effectively balances previous geochemical estimates of annual new production for this site. However, if biological transports (e.g., nitrogen fixation, etc.) are significant, the new nitrogen supply budget will be in excess of geochemical new production estimates. This suggests that the various physical and biological transport fluxes, as well as geochemical inferences of new production, still need to be reconciled and many outstanding questions remain.

Siegel, David A.↗