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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry

We introduce an implementation of the truncated many-body expansion, MBE(n), in which the n-body corrections are screened using the effective fragment potential force field, and only those that exceed a specified energy threshold are computed at a quantum-mechanical level of theory. This energy-screened MBE(n) approach is tested at the n = 3 level for a sequence of water clusters, (H2O) N=6–34 . A threshold of 0.25 kJ/mol eliminates more than 80% of the subsystem electronic structure calculations and is even more efficacious in that respect than is distance-based screening. Even so, the energy-screened MBE(3) method is faithful to a full-system quantum chemistry calculation to within 1–2 kJ/mol/monomer, even in good quality basis sets such as aug-cc-pVTZ. These errors can be reduced by means of a two-layer approach that involves a Hartree–Fock calculation for the entire cluster. Such a correction proves to be necessary in order to obtain accurate relative energies for conformational isomers of (H2O)20, but the cost of a full-system Hartree–Fock calculation remains smaller than the cost of three-body subsystem calculations at correlated levels of theory. At the level of second-order Møller–Plesset perturbation theory (MP2), a screened MBE(3) calculation plus a full-system Hartree–Fock calculation is less expensive than a full-system MP2 calculation starting at N = 12 water molecules. This is true even if all MBE(3) subsystem calculations are performed on a single 40-core compute node, i.e., without significant parallelization. Energy-screened MBE(n) thus provides a fragment-based method that is accurate, stable in large basis sets, and low in cost, even when the latter is measured in aggregate computer time.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Can ionophobic nanopores enhance the energy storage capacity of electric-double-layer capacitors containing nonaqueous electrolytes?

The ionophobicity effect of nanoporous electrodes on the capacitance and the energy storage capacity of nonaqueous-electrolyte supercapacitors is studied by means of the classical density functional theory (DFT). It has been hypothesized that ionophobic nanopores may create obstacles in charging, but they store energy much more efficiently than ionophilic pores. In this paper, we find that, for both ionic liquids and organic electrolytes, an ionophobic pore exhibits a charging behavior different from that of an ionophilic pore, and that the capacitance–voltage curve changes from a bell shape to a two-hump camel shape when the pore ionophobicity increases. For electric-double-layer capacitors containing organic electrolytes, an increase in the ionophobicity of the nanopores leads to a higher capacity for energy storage. Without taking into account the effects of background screening, the DFT predicts that an ionophobic pore containing an ionic liquid does not enhance the supercapacitor performance within the practical voltage ranges. However, by using an effective dielectric constant to account for ion polarizability, the DFT predicts that, like an organic electrolyte, an ionophobic pore with an ionic liquid is also able to increase the energy stored when the electrode voltage is beyond a certain value. We find that the critical voltage for an enhanced capacitance in an ionic liquid is larger than that in an organic electrolyte. Finally, our theoretical predictions provide further understanding of how chemical modification of porous electrodes affects the performance of supercapacitors.

25 ENERGY STORAGE↗
NASA NTRS1985

Electrostatic shielding of a charged conducting sphere by a fine-mesh grounded screen

A simple model of an electrostatic-shielding arrangement that will reduce the electric field from the Near Infrared Mapper Spectrometer aboard the Galileo spacecraft is presented. The system considered consists of a charged conducting sphere held at a fixed absolute potential via a power source. This system is screened by a larger, concentric sphere made of fine mesh which is grounded. A derivation based on elementary principles of electrostatics is used to show that the shielding effectiveness of the screen can be expressed in terms of the separation between the two spheres and another quantity B that is an intrinsic property of the screen. For a given screen, B can be determined by measuring the capacitance per unit area and separation between a flat piece of the screen and a parallel metal plate.

Edmonds, L.↗
DOE OSTI2020

ASSESSING FUEL PROPERTY EFFECTS ON CAVITATION AND EROSION PROPENSITY USING A COMPUTATIONAL FUEL SCREENING TOOL

To advance compression ignition combustion strategies, researchers have evaluated fuel property effects and their impact on achieving higher efficiencies and lower emissions levels relative to current capabilities. Within the Department of Energy's Co-Optima initiative, there has been a recent focus on understanding the influence of fuel properties on fuel injection performance. To help identify candidate fuels that can meet desired injector performance metrics, a computational fuel screening tool is under development that can link fuel properties with the tendency of a given fuel to cavitate and lead to cavitation-induced erosion. In the initial development of this tool, five liquid fuel properties were selected to represent candidate fuels, namely density, viscosity, vapor pressure, surface tension, and heat of vaporization. A design of experiments methodology was employed to generate a set of pseudo fuel cases, which can represent the main effects and interactions among the fuel properties and be related to cavitation erosion predictions. Large eddy simulations were performed using a mixture modeling approach to predict the cavitation and erosion propensity of these pseudo-fuels in terms of the mean fuel vapor mole fraction and stored impact energy from repeated cloud collapse events. The low order regression models generated from this study revealed the importance of liquid fuel density on cavitation formation, whereas liquid viscosity was found to have a strong negative correlation with erosion severity. The surrogate models were then used in the fuel screening tool to rank the cavitation and erosion tendency of four candidate single-component fuels: methyl decanoate, isooctane, ethanol and n-dodecane. While the fuel screening tool was not able to quantitatively predict the cavitation and erosion response metrics, the tool was able to accurately rank the relative cavitation and erosion propensity of the four fuels. Overall, ethanol and iso-octane were observed to produce the highest levels of cavitation and erosion, respectively.

cavitation-induced erosion↗
DOE OSTI2019

Kohn-Sham Theory of the Fractional Quantum Hall Effect

We formulate the Kohn-Sham (KS) equations for the fractional quantum Hall effect by mapping the original electron problem into an auxiliary problem of composite fermions that experience a density dependent effective magnetic field. Self-consistent solutions of the KS equations demonstrate that our formulation captures not only configurations with nonuniform densities but also topological properties such as fractional charge and fractional braid statistics for the quasiparticles excitations. Lastly, this method should enable a realistic modeling of the edge structure, the effect of disorder, spin physics, screening, and of fractional quantum Hall effect in mesoscopic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Safe Packaging of Chemically Reactive Radioactive Waste - Addressing the Data Needs - 17487

Industry-standard thermal hazard screening is an effective, cost efficient approach to quickly obtain the required data typically utilized for safe scale-up of chemical processes and to accommodate changes to process recipes. Such thermal hazard screening is directly relevant to the packaging, transport, and storage of radioactive waste that is or can become chemically reactive. For such waste streams it is vital to identify safe temperature and pressure conditions and quantify adiabatic heat and gas generation rates in order to safely accommodate (or preclude) thermal instability within the waste package or storage facility. This paper illustrates widely-used thermal hazard screening bench-scale techniques that lend themselves to quickly identifying reactive hazards while providing directly scalable data for package/storage facility design. Example data are presented with discussion of how the data are analyzed for application to safe packaging and storage. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Expression of a Humanized Viral 2A-Mediated lux Operon Efficiently Generates Autonomous Bioluminescence in Human Cells

Expression of autonomous bioluminescence from human cells was previously reported to be impossible, suggesting that all bioluminescent-based mammalian reporter systems must therefore require application of a potentially influential chemical substrate. While this was disproven when the bacterial luciferase (lux) cassette was demonstrated to function in a human cell, its expression required multiple genetic constructs, was functional in only a single cell type, and generated a significantly reduced signal compared to substrate-requiring systems. Here we investigate the use of a humanized, viral 2A-linked lux genetic architecture for the efficient introduction of an autobioluminescent phenotype across a variety of human cell lines. The lux cassette was codon optimized and assembled into a synthetic human expression operon using viral 2A elements as linker regions. Human kidney, breast cancer, and colorectal cancer cell lines were both transiently and stably transfected with the humanized operon and the resulting autobioluminescent phenotype was evaluated using common imaging instrumentation. Autobioluminescent cells were screened for cytotoxic effects resulting from lux expression and their utility as bioreporters was evaluated through the demonstration of repeated monitoring of single populations over a prolonged period using both a modified E-SCREEN assay for estrogen detection and a classical cytotoxic compound detection assay for the antibiotic Zeocin. Furthermore, the use of self-directed bioluminescent initiation in response to target detection was assessed to determine its amenability towards deployment as fully autonomous sensors. In all cases, bioluminescent measurements were supported with traditional genetic and transcriptomic evaluations. Our results demonstrate that the viral 2A-linked, humanized lux genetic architecture successfully produced autobioluminescent phenotypes in all cell lines tested without the induction of cytotoxicity. This autobioluminescent phenotype allowed for repeated interrogation of populations and self-directed control of bioluminescent activation with detection limits and EC 50 values similar to traditional reporter systems, making the autobioluminescent cells amenable to automated monitoring and significantly reducing the time and cost required to perform bioluminescent workflows.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Observability of negative capacitance of a ferroelectric film: Theoretical predictions

Here, we theoretically explore mechanisms that can potentially give rise to the steady-state and transient negative capacitance in a uniaxial ferroelectric film stabilized by a dielectric layer. The analytical expressions for the steady-state capacitance of a single-domain and polydomain states are derived within the Landau-Ginzburg-Devonshire approach and used to study the state stability vs the domain splitting as a function of dielectric layer thickness. Analytical expressions for the critical thickness of the dielectric layer, polarization amplitude, equilibrium domain period, and susceptibility are obtained and corroborated by finite element modeling. Furthermore we explore the possible effects of nonlinear screening by two types of screening charges at the ferroelectric-dielectric interface and show that if at least one of the screening charges is very slow, the total polarization dynamics can exhibit complex time- and voltage-dependent behaviors that can be interpreted as an observable negative capacitance. In this setting, the transient negative capacitance effect is accompanied by almost zero dielectric susceptibility in a wide voltage range and low frequencies. These results may help to elucidate the observation of the transient negative capacitance in thin ferroelectric films, and identify materials systems that can give rise to the behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Vibrational signatures of HNO 3 acidity when complexed with microhydrated alkali metal ions, M + ∙(HNO 3 )(H 2 O) n =5 (M = Li, K, Na, Rb, Cs), at 20 K

The speciation of strong acids like HNO 3 under conditions of restricted hydration is an important factor in the rates of chemical reactions at the air-water interface. Here we explore the trade-offs in play when HNO 3 is attached to alkali ions (Li + -Cs + ) with four water molecules in their primary hydration shells. This is achieved by analyzing the vibrational spectra of the M + ∙(HNO 3 )(H 2 O) 5 clusters cooled to about 20 K in a cryogenic photofragmentation mass spectrometer. The local acidity of the acidic OH group is estimated by the extent of the red shift in its stretching frequency when attached to a single water molecule. Here, the persistence of this local structural motif (HNO 3 -H 2 O) in all of these alkali metal clusters enables us to determine the competition between the effect of the direct complexation of the acid with the cation, which acts to enhance acidity, and the role of the water network in the first hydration shell around the ions, which acts to counter (screen) the intrinsic effect of the ion. Analysis of the vibrational features associated with the acid molecule as well as those of the water network reveal how cooperative interactions in the micro hydration regime conspire to effectively offset the intrinsic enhancement of HNO 3 acidity afforded by attachment to the smaller cations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

X-ray sensitive oblique imaging device

Instrument employs light reflecting surface (evaporated aluminum coating or minor substrate) behind phosphor screen to improve effective quantum efficiency in dual process: fraction of incoming X-rays are converted to photoelectrons at photocathode; and X-rays that pass through photocathode and thin X-ray transparent membrane enter phosphor screen.

Hallam, K. L.↗
DOE OSTI2024

Phonon screening and dissociation of excitons at finite temperatures from first principles

The properties of excitons, or correlated electron–hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is the electron–hole interaction, which is commonly treated as screened solely by electrons within a material. However, nuclear motion can screen this Coulomb interaction as well, with several recent studies developing model approaches for approximating the phonon screening of excitonic properties. While these model approaches tend to improve agreement with experiment, they rely on several approximations that restrict their applicability to a wide range of materials, and thus far they have neglected the effect of finite temperatures. Here, we develop a fully first-principles, parameter-free approach to compute the temperature-dependent effects of phonon screening within the ab initio GW -Bethe–Salpeter equation framework. We recover previously proposed models of phonon screening as well-defined limits of our general framework, and discuss their validity by comparing them against our first-principles results. We develop an efficient computational workflow and apply it to a diverse set of semiconductors, specifically AlN, CdS, GaN, MgO, and SrTiO 3 . We demonstrate under different physical scenarios how excitons may be screened by multiple polar optical or acoustic phonons, how their binding energies can exhibit strong temperature dependence, and the ultrafast timescales on which they dissociate into free electron–hole pairs.

Science & Technology - Other Topics↗
NASA NTRS2009

Two-Piece Screens for Decontaminating Granular Material

Two-piece screens have been designed specifically for use in filtering a granular material to remove contaminant particles that are significantly wider or longer than are the desired granules. In the original application for which the twopiece screens were conceived, the granular material is ammonium perchlorate and the contaminant particles tend to be wires and other relatively long, rigid strands. The basic design of the twopiece screens can be adapted to other granular materials and contaminants by modifying critical dimensions to accommodate different grain and contaminant- particle sizes. A two-piece screen of this type consists mainly of (1) a top flat plate perforated with circular holes arranged in a hexagonal pattern and (2) a bottom plate that is also perforated with circular holes (but not in a pure hexagonal pattern) and is folded into an accordion structure. Fabrication of the bottom plate begins with drilling circular holes into a flat plate in a hexagonal pattern that is interrupted, at regular intervals, by parallel gaps. The plate is then folded into the accordion structure along the gaps. Because the folds are along the gaps, there are no holes at the peaks and valleys of the accordion screen. The top flat plate and the bottom accordion plate are secured within a metal frame. The resulting two-piece screen is placed at the bottom opening of a feed hopper containing the granular material to be filtered. Tests have shown that such long, rigid contaminant strands as wires readily can pass through a filter consisting of the flat screen alone and that the addition of the accordion screen below the flat screen greatly increases the effectiveness of removal of wires and other contaminant strands. Part of the reason for increased effectiveness is in the presentation of the contaminant to the filter surface. Testing has shown that wire type contamination will readily align itself parallel to the material direction flow. Since this direction of flow is nearly always perpendicular to the filter surface holes, the contamination is automatically aligned to pass through. The two-filter configuration reduces the likelihood that a given contaminant strand will be aligned with the flow of material by eliminating the perpendicular presentation angle. Thus, for wires of a certain diameter, a two-piece screen is 20 percent more effective than is the corresponding flat perforated plate alone, even if the holes in the flat plate are narrower. An accordion screen alone is similarly effective in catching contaminants, but lumps of agglomerated granules of the desired material often collect in the valleys and clog the screen. The addition of a flat screen above the accordion screen prevents clogging of the accordion screen. Flat wire screens have often been used to remove contaminants from granular materials, and are about as effective as are the corresponding perforated flat plates used alone.

Backes, Douglas↗
DOE OSTI2016

Heavy quark diffusion in strong magnetic fields at weak coupling and implications for elliptic flow

In this paper, we compute the momentum diffusion coefficients of heavy quarks, κ ∥ and κ ⊥ , in a strong magnetic field B along the directions parallel and perpendicular to B, respectively, at the leading order in QCD coupling constant α s . We consider a regime relevant for the relativistic heavy ion collisions, α s eB << T 2 << eB, so that thermal excitations of light quarks are restricted to the lowest Landau level (LLL) states. In the vanishing light-quark mass limit, we find κ LO ⊥ ∝ α 2 s TeB in the leading order that arises from screened Coulomb scatterings with (1+1)-dimensional LLL quarks, while κ ∥ gets no contribution from the scatterings with LLL quarks due to kinematic restrictions. We show that the first nonzero leading order contributions to κ LO ∥ come from the two separate effects: 1) the screened Coulomb scatterings with thermal gluons, and 2) a finite light-quark mass m q . The former leads to κ LO,gluon ∥ ∝ α 2 s T 3 and the latter to κ LO,massive ∥ ∝ α s (α s eB) 1/2 m 2 q . Based on our results, we propose a new scenario for the large value of heavy-quark elliptic flow observed in RHIC and LHC. Namely, when κ ⊥ >> κ ∥ , an anisotropy in drag forces gives rise to a sizable amount of the heavy-quark elliptic flow even if heavy quarks do not fully belong to an ellipsoidally expanding background fluid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1976

The effect of changes in the USF/NASA toxicity screening test method on data from some cellular polymers

Rankings of relative toxicity can be markedly affected by changes in test variables. Revision of the USF/NASA toxicity screening test procedure to eliminate the connecting tube and supporting floor and incorporate a 1.0 g sample weight, 200 C starting temperature, and 800 C upper limit temperature for pyrolysis, reversed the rankings of flexible polyurethane and polychloroprene foams, not only in relation to each other, but also in relation to cotton and red oak. Much of the change is attributed to reduction of the distance between the sample and the test animals, and reduction of the sample weight charged. Elimination of the connecting tube increased the relative toxicity of the polyurethane foams. The materials tested were flexible polyurethane foam, without and with fire retardant; rigid polyurethane foam with fire retardant; flexible polychloroprene foam; cotton, Douglas fir, red oak, hemlock, hardboard, particle board, polystyrene, and polymethyl methacrylate.

Hilado, C. J.↗
NASA NTRS1993

Effect of Bulk Viscosity on the Oscillating Screen Viscometer

Close to the critical temperature, the bulk viscosity of the xenon sample will exceed the shear viscosity by more than a factor of a billion. Nevertheless, the viscometer's low operating frequency ensures that the only significant force on the oscillating screen will be due to the shear viscosity.

Berg, Robert F.↗
DOE OSTI2023

Development of a Technical, Economic, and Risk Assessment Tool for the Evaluation of Work Reduction Opportunities

Efficient and cost-effective operation of a nuclear power plant (NPP) is essential to ensuring long-term economical and safe operation. Multiple cost saving opportunities exist, referred to here as work reduction opportunities (WRO). These WROs reduce plant operating costs by employing various cost-effective strategies (e.g., implementation of modern technologies). Identifying and objectively screening WROs is an essential task to help reduce overall costs. However, there is no comprehensive framework for assessing WROs in the nuclear industry and evaluating their impact on plant operations. This report presents a novel framework for systematically evaluating WROs from a technical, economic, and risk perspective. As NPPs continue to add new technology and implement modernization strategies into their current processes, potential WROs are commonly identified. Although most WROs have the potential to reduce costs, not all opportunities will result in significant cost savings due to unforeseen risks, large implementation costs, or benefits that fall short of expectations. Examples of this can be the result of a technology that is not fully developed, uncertainty in the amount of cost reduction, or difficulties introducing a new process into an organization. These uncertainties can manifest several ways and can result in a WRO with limited cost savings or even a loss of investment. The framework developed emphasizes the importance of effectively screening the WROs from a holistic perspective to objectively identify inefficiencies and ensure a positive impact to the organization. This report presents the Technical, Economic, and Risk Assessment (TERA) as a key methodology for the screening and evaluation of potential WROs. The TERA framework begins with a screening phase where the process is examined through a hybrid combination of Lean Six Sigma and Integrated Operations for Nuclear (ION) guiding principles. This framework examines the current processes using the Lean Six Sigma SIPOC (Suppliers, Inputs, Process, Outputs, Consumers) methodology but retains the ION key elements of People, Technology, Process, and Governance as important factors to the nuclear decision-making process. By combining the principles of Lean Six Sigma and ION, the developed screening process is specific to the nuclear industry in that it systematically evaluates WROs in order to implement new technology that is comprehensively evaluated. The TERA begins by mapping current processes as they relate to WROs and examining the inefficiencies. Furthermore, the created process map can be used to identify and evaluate potential solutions. Using key performance indicators (KPIs), the TERA evaluates each area—technology, economics, and risk—for uncertainties and to perform cost-benefit analysis. The results of the TERA are important KPIs that allow for an evaluation of different processes and technology implementations. This assessment enables decision-makers to compare various WROs based on metrics and then make informed decisions for which opportunity to implement first. This research includes not only the creation of the TERA framework, but also the evaluation of its performance. A case study for screening potential WROs at Southern Nuclear Company is presented that utilizes the TERA methodology. Through the use of TERA, various WROs were screened, and the solutions evaluated for cost-benefit expectations. The report concludes by summarizing the overall effort and implications for utility modernization. The performance of the screening and TERA are discussed as well as the impact on the nuclear industry. The TERA process enables utilities to evaluate and inform investment decisions for WROs and mitigate any potential risks. Through this research, we provide utilities with a valuable framework to optimize operations, reduce costs, and drive continuous process improvement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Evaluation of a fish-friendly self-cleaning horizontal irrigation screen using autonomous sensors

Irrigation modernisation is booming globally because of the increasing demand on water and food. However, irrigation infrastructures can injure fish or entrain them into irrigation water. Screening is an effective method to mitigate fish entrainment. In this study, two autonomous sensor devices, developed and manufactured at Pacific Northwest National Laboratory (Sensor Fish and its miniaturised version, Sensor Fish Mini) were deployed to evaluate the physical and fish passage conditions of a unique horizontal, flat-plate fish and debris screen (known as the Farmers Screen) that was installed in Oregon, USA. Only 1 of the 27 Sensor Fish Mini releases had a severe acceleration event, whereas 0 of the 37 Sensor Fish releases had severe events. The rates of severe events and amplitudes of accelerations at the Farmers Screen were significantly lower than those at other hydraulic structures, including a fish-friendly surface weir that recorded nearly 100% fish survival. Overall, the results indicated that the Farmers Screens can provide safe downstream passage for fish at irrigation diversions. This study also demonstrated that the Sensor Fish technology, including Sensor Fish Mini, is a suitable technology for evaluating irrigation structures and providing important information for the development of sustainable irrigation.

47 OTHER INSTRUMENTATION↗