Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Dimensionality Selection”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Discovery of Clinical Candidate 1-{[(2 S ,3 S ,4 S )-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design

Through fragment-based drug design focused on engaging the active site of IRAK4 and leveraging three-dimensional topology in a ligand-efficient manner, a micromolar hit identified from a screen of a Pfizer fragment library was optimized to afford IRAK4 inhibitors with nanomolar potency in cellular assays. The medicinal chemistry effort featured the judicious placement of lipophilicity, informed by co-crystal structures with IRAK4 and optimization of ADME properties to deliver clinical candidate PF-06650833 (compound 40). This compound displays a 5-unit increase in lipophilic efficiency from the fragment hit, excellent kinase selectivity, and pharmacokinetic properties suitable for oral administration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The impact of disorder on charge transport in three dimensional quantum dot resonant tunneling structures

Efficient iso-entropic energy filtering of electronic waves can be realized through nanostructures with three dimensional confinement, such as quantum dot resonant tunneling structures. Large-area deployment of such structures is useful for energy selective contacts but such configuration is susceptible to structural disorders. In this work, the transport properties of quantum-dot-based wide-area resonant tunneling structures, subject to realistic disorder mechanisms, are studied. Positional variations of the quantum dots are shown to reduce the resonant transmission peaks while size variations in the device are shown to reduce as well as broaden the peaks. Increased quantum dot size distribution also results in a peak shift to lower energy which is attributed to large dots dominating transmission. A decrease in barrier thickness reduces the relative peak height while the overall transmission increases dramatically due to lower “series resistance.” While any shift away from ideality can be intuitively expected to reduce the resonance peak, quantification allows better understanding of the tolerances required for fabricating structures based on resonant tunneling phenomena/.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Selective Biosorption of Valuable Rare Earth Elements Among Co-Occurring Lanthanides

To meet the increasing demand for rare earth elements (REEs) essential for low carbon-intensity energy technologies, new methods are needed for selective REE extraction from unconventional resources. Only a few REEs have significant economic value, but isolation of target rare earths from co-occurring lanthanides is challenging due to their similar chemical behavior. We present a novel approach to enhance separation of specific REEs from lanthanide mixtures. Escherichia coli cells engineered with lanthanide binding tags (LBTs) were immobilized in nonadsorbing, permeable polyethylene glycol diacrylate beads and packed into continuous flow, fixed-bed columns. Breakthrough of 15 rare earths in the +3 oxidation state resulted in notable differences in adsorption selectivity, with greatest separation between europium (Eu) and lanthanum (La) due to competitive displacement. REE adsorption onto fixed-bed columns was predicted by coupling a surface complexation model to a calibrated one-dimensional dual porosity transport model that accounts for interbead advective and intrabead diffusive transport. A tradeoff between high-abundance, low-affinity native carboxyl sites and low-abundance, high-affinity engineered LBT sites dictates process recovery efficiency and selectivity. Key chemical and operational parameters are identified to maximize selective extraction of high-value lanthanides, achieving a threefold enhancement of Eu recovery relative to La in a mixed REE solution.

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

Three-dimensional imaging of the ultracold plasma formed in a supersonic molecular beam

Double-resonant excitation of nitric oxide in a seeded supersonic molecular beam forms a state-selected Rydberg gas that evolves to form an ultracold plasma. This plasma travels with the propagation of the molecular beam in z over a variable distance as great as 600 mm to strike an imaging detector, which records the charge distribution in the dimensions, x and y. The ω{sub 1} + ω{sub 2} laser crossed molecular beam excitation geometry convolutes the axial Gaussian distribution of NO in the molecular beam with the Gaussian intensity distribution of the perpendicularly aligned laser beam to create an ellipsoidal volume of Rydberg gas. Detected images describe the evolution of this initial density as a function of selected Rydberg gas initial principal quantum number, n{sub 0}, ω{sub 1} laser pulse energy (linearly related to Rydberg gas density, ρ{sub 0}) and flight time. Low-density Rydberg gases of lower principal quantum number produce uniformly expanding, ellipsoidal charge-density distributions. Increase either of n{sub 0} or ρ{sub 0} breaks the ellipsoidal symmetry of plasma expansion. The volume bifurcates to form repelling plasma volumes. The velocity of separation depends on n{sub 0} and ρ{sub 0} in a way that scales uniformly with ρ{sub e}, the density of electrons formed in the core of the Rydberg gas by prompt Penning ionization. Conditions under which this electron gas drives expansion in the long axis dimension of the ellipsoid favours the formation of counter-propagating shock waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1979

Linear feature selection with applications

Several ways in which feature selection techniques were used in LACIE are discussed. In all cases, the methods require some a priori information and assumptions; in most, the classification procedure (Bayes optimal) was chosen in advance. The transformations used for dimensionality reduction are linear, that is, the variables in feature space are always linear combinations of the original measurements. Several numerically tractable criteria developed for LACIE, which provide information about the probability of misclassification, are discussed. Recent results on linear feature selection techniques are included. Their use in LACIE is discussed. Related open questions are mentioned.

Decell, H. P., Jr.↗
DOE OSTI2020

How machine learning can help select capping layers to suppress perovskite degradation

Environmental stability of perovskite solar cells (PSCs) has been improved by trial-and-error exploration of thin low-dimensional (LD) perovskite deposited on top of the perovskite absorber, called the capping layer. In this study, a machine-learning framework is presented to optimize this layer. We featurize 21 organic halide salts, apply them as capping layers onto methylammonium lead iodide (MAPbI 3 ) films, age them under accelerated conditions, and determine features governing stability using supervised machine learning and Shapley values. We find that organic molecules’ low number of hydrogen-bonding donors and small topological polar surface area correlate with increased MAPbI 3 film stability. The top performing organic halide, phenyltriethylammonium iodide (PTEAI), successfully extends the MAPbI3 stability lifetime by 4 ± 2 times over bare MAPbI 3 and 1.3 ± 0.3 times over state-of-the-art octylammonium bromide (OABr). Through characterization, we find that this capping layer stabilizes the photoactive layer by changing the surface chemistry and suppressing methylammonium loss.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Vibration isolation technology: Sensitivity of selected classes of experiments to residual accelerations

Work was completed on all aspects of the following tasks: order of magnitude estimates; thermo-capillary convection - two-dimensional (fixed planar surface); thermo-capillary convection - three-dimensional and axisymmetric; liquid bridge/floating zone sensitivity; transport in closed containers; interaction: design and development stages; interaction: testing flight hardware; and reporting. Results are included in the Appendices.

Alexander, J. Iwan D.↗
NASA NTRS2015

Tracking Three-Dimensional Fish Behavior with a New Marine Acoustic Telemetry System

The persistent monitoring capability provided by acoustic telemetry systems allows us to study behavior, movement, and resource selection of mobile marine animals. Current marine acoustic telemetry systems are challenged by localization errors and limits in the number of animals that can be tracked simultaneously. We designed a new system to provide detection ranges of up to 1 km, to reduce localization errors to less than 1 m, and to increase to 500 the number of unique tags simultaneously tracked. The design builds on HTIs experience of more than a decade developing acoustic telemetry systems for freshwater environments. A field trial of the prototype system was conducted at the University of Washingtons Friday Harbor Marine Laboratory (Friday Harbor, WA). Copper rockfish (Sebastes caurinus) were selected for field trials of this new system because their high site-fidelity and small home ranges provide ample opportunity to track individual fish behavior while testing our ability to characterize the movements of a species of interest to management authorities.

acoustic telemetry↗
DOE OSTI2016

Results from the assessment of COBRA-IE multidimensional flow capability with selected canonical problems

A systematic assessment of the capabilities of thermal-hydraulic codes such as RELAP5-3D and COBRA-IE to handle multi-dimensional flow is ongoing. The assessment is being performed in hierarchical fashion by isolating simple processes first and building complexity along the way. The first stage in the process has been to develop simple and fundamental canonical problems which challenge key aspects of the multidimensional flow process while removing other complex processes such as interfacial mass and heat transfer. Results of this work have been presented for RELAP5-3D at the NURETH-16 conference [1], [2], [3]. The purpose of this paper is to illustrate similar results obtained using COBRA-IE. The results are presented for two canonical problems. The first pertains to the simulation of Faraday waves (CP06) in an annulus. The second problem compares the solution of 2D single-phase, inviscid, frictionless, incompressible, irrotational flow (CP07) to the potential flow solution. Results from COBRA-IE are compared with similar results obtained with RELAP5-3D which were previously published in the 2015 NURETH papers series on this topic. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Isolated single atom cobalt in Bi 3 O 4 Br atomic layers to trigger efficient CO 2 photoreduction

The design of efficient and stable photocatalysts for robust CO 2 reduction without sacrifice reagent or extra photosensitizer is still challenging. Herein, a single-atom catalyst of isolated single atom cobalt incorporated into Bi 3 O 4 Br atomic layers is successfully prepared. The cobalt single atoms in the Bi 3 O 4 Br favors the charge transition, carrier separation, CO 2 adsorption and activation. It can lower the CO 2 activation energy barrier through stabilizing the COOH* intermediates and tune the rate-limiting step from the formation of adsorbed intermediate COOH* to be CO* desorption. Taking advantage of cobalt single atoms and two-dimensional ultrathin Bi 3 O 4 Br atomic layers, the optimized catalyst can perform light-driven CO 2 reduction with a selective CO formation rate of 107.1 µmol g –1 h –1 , roughly 4 and 32 times higher than that of atomic layer Bi 3 O 4 Br and bulk Bi 3 O 4 Br, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Apparatus and process for freeform fabrication of composite reinforcement preforms

A solid freeform fabrication process and apparatus for making a three-dimensional reinforcement shape. The process comprises the steps of (1) operating a multiple-channel material deposition device for dispensing a liquid adhesive composition and selected reinforcement materials at predetermined proportions onto a work surface; (2) during the material deposition process, moving the deposition device and the work surface relative to each other in an X-Y plane defined by first and second directions and in a Z direction orthogonal to the X-Y plane so that the materials are deposited to form a first layer of the shape; (3) repeating these steps to deposit multiple layers for forming a three-dimensional preform shape; and (4) periodically hardening the adhesive to rigidize individual layers of the preform. These steps are preferably executed under the control of a computer system by taking additional steps of (5) creating a geometry of the shape on the computer with the geometry including a plurality of segments defining the preform shape and each segment being preferably coded with a reinforcement composition defining a specific proportion of different reinforcement materials; (6) generating programmed signals corresponding to each of the segments in a predetermined sequence; and (7) moving the deposition device and the work surface relative to each other in response to these programmed signals. Preferably, the system is also operated to generate a support structure for any un-supported feature of the 3-D preform shape.

Yang, Junsheng↗
DOE OSTI2013

Urban Mining: Quality and quantity of recyclable and recoverable material mechanically and physically extractable from residual waste

Highlights: • Material recycling and recovery from residual waste by physical and mechanical process has been investigated. • About 6% of recyclable can be extracted by NIR and 2-3Dimension selector. • Another 2% of construction materials can be extracted by adopting modified soil washing process. • Extracted material quality is quite high even some residual heavy metal have been detected by leaching test. - Abstract: The mechanically sorted dry fraction (MSDF) and Fines (<20 mm) arising from the mechanical biological treatment of residual municipal solid waste (RMSW) contains respectively about 11% w/w each of recyclable and recoverable materials. Processing a large sample of MSDF in an existing full-scale mechanical sorting facility equipped with near infrared and 2-3 dimensional selectors led to the extraction of about 6% w/w of recyclables with respect to the RMSW weight. Maximum selection efficiency was achieved for metals, about 98% w/w, whereas it was lower for Waste Electrical and Electronic Equipment (WEEE), about 2% w/w. After a simulated lab scale soil washing treatment it was possible to extract about 2% w/w of inert exploitable substances recoverable as construction materials, with respect to the amount of RMSW. The passing curve showed that inert materials were mainly sand with a particle size ranging from 0.063 to 2 mm. Leaching tests showed quite low heavy metal concentrations with the exception of the particles retained by the 0.5 mm sieve. A minimum pollutant concentration was in the leachate from the 10 and 20 mm particle size fractions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Stabilization of an Unprecedented Hexanuclear Secondary Building Unit in a Thorium-Based Metal–Organic Framework

The crystal structures of thorium clusters are important for understanding the formation and transformation mechanisms of actinide species in solution, which can in turns benefit nuclear waste processing and management. However, stabilizing thorium clusters in aqueous solution is quite challenging because of their fast olation and oxolation reactions. Here, we report a thorium-based meta-organic framework, NU-905, with the formula [Th 6 (μ 3 -O) 2 (HCOO) 4 (H 2 O) 6 ] [TCPP = tetrakis(4-carboxyphenyl)porphyrin], synthesized by a solvothermal reaction in N,N-dimethylformamide and water at 120 °C. NU-905 contains a hexanuclear secondary building unit (SBU), [Th 6 (μ 3 -O) 2 (HCOO) 4 (H 2 O) 6 ], which has never been reported previously. The SBUs are capped and bridged by the tetratopic linker TCPP to form a three-dimensional network with scu topology. The activated NU-905 exhibits permanent porosity and shows high catalytic activity for the selective photooxidation of a mustard gas simulant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Non-averaged single-molecule tertiary structures reveal RNA self-folding through individual-particle cryo-electron tomography

Large-scale and continuous conformational changes in the RNA self-folding process present significant challenges for structural studies, often requiring trade-offs between resolution and observational scope. Here, we utilize individual-particle cryo-electron tomography (IPET) to examine the post-transcriptional self-folding process of designed RNA origami 6-helix bundle with a clasp helix (6HBC). By avoiding selection, classification, averaging, or chemical fixation and optimizing cryo-ET data acquisition parameters, we reconstruct 120 three-dimensional (3D) density maps from 120 individual particles at an electron dose of no more than 168 e - Å -2 , achieving averaged resolutions ranging from 23 to 35 Å, as estimated by Fourier shell correlation (FSC) at 0.5. Each map allows us to identify distinct RNA helices and determine a unique tertiary structure. Statistical analysis of these 120 structures confirms two reported conformations and reveals a range of kinetically trapped, intermediate, and highly compacted states, demonstrating a maturation folding landscape likely driven by helix-helix compaction interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Enhancement of molecular sensitivity in positron emission tomography with quantum correlation of γ-ray photons

Enhancement of molecular sensitivity in positron emission tomography (PET) has long been discussed with respect to imaging instrumentation and algorithms for data treatment. Here, the molecular sensitivity in PET is discussed on the basis of 2-dimensional coincident measurements of 511 keV γ ray photons resultant from two-photon annihilation. Introduction of an additional selection window based on the energy sum and difference of the coincidently measured γ ray photons, without any significant instrumental and algorithmic changes, showed an improvement in the signal-to-noise ratio (SNR) by an order of magnitude. Improvement of performance characteristics in the PET imaging system was demonstrated by an increase in the noise equivalent count rate (NECR) which takes both the SNR and the detection efficiency into consideration. A further improvement of both the SNR and the NECR is expected for the present system in real clinical and in-vivo environments, where much stronger positron sources are employed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Spin selective filtering of polariton condensate flow

Spin-selective spatial filtering of propagating polariton condensates, using a controllable spin-dependent gating barrier, in a one-dimensional semiconductor microcavity ridge waveguide is reported. A nonresonant laser beam provides the source of propagating polaritons, while a second circularly polarized weak beam imprints a spin dependent potential barrier, which gates the polariton flow and generates polariton spin currents. A complete spin-based control over the blocked and transmitted polaritons is obtained by varying the gate polarization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Spin qubit properties of the boron-vacancy/carbon defect in the two-dimensional hexagonal boron nitride

Spin qubit defects in two-dimensional materials have a number of advantages over those in three-dimensional hosts including simpler technologies for defect creation and control, as well as qubit accessibility. In this work, we select the V B C B defect in the hexagonal boron nitride (hBN) as a possible optically controllable spin qubit and explain its triplet ground state and neutrality. In this defect a boron vacancy is combined with a carbon dopant substituting the closest boron atom to the vacancy. Our density-functional-theory calculations confirmed that the system has dynamically stable spin triplet and singlet ground states. As revealed from our linear response GW calculations, the spin-sensitive electronic states are localized around the three undercoordinated N atoms and make local peaks in the density of electronic states within the bandgap. Using the triplet and singlet ground state energies, as well as the energies of the optically excited states, obtained from solution to the Bethe–Salpeter equation, we construct the spin-polarization cycle, which is found to be favorable for the spin qubit initialization. The calculated zero-field splitting parameters ensure that the splitting energy between the spin projections in the triplet ground state is comparable to that of the known spin qubits. We thus propose the V B C B defect in hBN as a promising spin qubit.

2D BN↗