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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Does the orbit-averaged theory require a scale separation between periodic orbit size and perturbation correlation length?

Using the canonical perturbation theory, we show that the orbit-averaged theory only requires a time-scale separation between equilibrium and perturbed motions and verifies the widely accepted notion that orbit averaging effects greatly reduce the microturbulent transport of energetic particles in a tokamak. Therefore, a recent claim [Hauff and Jenko, Phys. Rev. Lett. 102, 075004 (2009); Jenko et al., ibid. 107, 239502 (2011)] stating that the orbit-averaged theory requires a scale separation between equilibrium orbit size and perturbation correlation length is erroneous.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the training and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491 508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491 508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. The range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.

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

Unambiguous separation of the inverse spin Hall and anomalous Nernst effects within a ferromagnetic metal using the spin Seebeck effect

In this paper, the longitudinal spin Seebeck effect is measured on the ferromagnetic insulator Fe 3 O 4 with the ferromagnetic metal Co 0.2 Fe 0.6 B 0.2 (CoFeB) as the spin detector. By using a non-magnetic spacer material between the two materials (Ti), it is possible to decouple the two ferromagnetic materials and directly observe pure spin flow from Fe 3 O 4 into CoFeB. It is shown that in a single ferromagnetic metal, the inverse spin Hall effect (ISHE) and anomalous Nernst effect (ANE) can occur simultaneously with opposite polarity. Using this and the large difference in the coercive fields between the two magnets, it is possible to unambiguously separate the contributions of the spin Seebeck effect from the ANE and observe the degree to which each effect contributes to the total response. Finally, these experiments show conclusively that the ISHE and ANE in CoFeB are separate phenomena with different origins and can coexist in the same material with opposite response to a thermal gradient.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Short O–O separation in layered oxide Na 0.67 CoO 2 enables an ultrafast oxygen evolution reaction

The layered oxide Na 0.67 CoO 2 with Na + occupying trigonal prismatic sites between CoO 2 layers exhibits a remarkably high room temperature oxygen evolution reaction (OER) activity in alkaline solution. The high activity is attributed to an unusually short O–O separation that favors formation of peroxide ions by O - –O – interactions followed by O 2 evolution in preference to the conventional route through surface O–OH – species. The dependence of the onset potential on the pH of the alkaline solution was found to be consistent with the loss of H + ions from the surface oxygen to provide surface O - that may either be attacked by solution OH - or react with another O - ; a short O–O separation favors the latter route. The role of a strong hybridization of the O-2 p and low-spin Co III /Co IV π-bonding d states is also important; the OER on other Co III /Co IV oxides is compared with that on Na 0.67 CoO 2 as well as that on IrO 2 .

Wang, Hao↗
DOE OSTI2010

Cross sections and Rosenbluth separations in {sup 1}H(e,e{sup '}K{sup +})LAMBDA up to Q{sup 2}=2.35 GeV{sup 2}

The kaon electroproduction reaction {sup 1}H(e,e{sup '}K{sup +})LAMBDA was studied as a function of the virtual-photon four-momentum, Q{sup 2}, total energy, W, and momentum transfer, t, for different values of the virtual-photon polarization parameter. Data were taken at electron beam energies ranging from 3.40 to 5.75 GeV. The center of mass cross section was determined for twenty-one kinematics corresponding to Q{sup 2} of 1.90 and 2.35 GeV{sup 2}, and the longitudinal, sigma{sub L}, and transverse, sigma{sub T}, cross sections were separated using the Rosenbluth technique at fixed W and t. The separated cross sections reveal a flat energy dependence at forward kaon angles not satisfactorily described by existing electroproduction models. Influence of the kaon pole on the cross sections was investigated by adopting an off-shell form factor in the Regge model, which better describes the observed energy dependence of sigma{sub T} and sigma{sub L}.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Centrifugal Separation and Equilibration Dynamics in an Electron-Antiproton Plasma

Charges in cold, multiple-species, non-neutral plasmas separate radially by mass, forming centrifugally separated states. Here, we report the first detailed measurements of such states in an electron-antiproton plasma, and the first observations of the separation dynamics in any centrifugally separated system. While the observed equilibrium states are expected and in agreement with theory, the equilibration time is approximately constant over a wide range of parameters, a surprising and as yet unexplained result. Electron-antiproton plasmas play a crucial role in antihydrogen trapping experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

X-ray Intermolecular Structure Factor (XISF): separation of intra- and intermolecular interactions from total X-ray scattering data

XISF is a MATLAB program developed to separate intermolecular structure factors from total X-ray scattering structure factors for molecular liquids and amorphous solids. The program is built on a trust-region-reflective optimization routine with the r.m.s. deviations of atoms physically constrained. XISF has been optimized for performance and can separate intermolecular structure factors of complex molecules.

MATLAB↗
DOE OSTI2018

Size–strain separation in diffraction line profile analysis

Separation of size and strain effects on diffraction line profiles has been studied in a round robin involving laboratory instruments and synchrotron radiation beamlines operating with different radiation, optics, detectors and experimental configurations. The studied sample, an extensively ball milled iron alloy powder, provides an ideal test case, as domain size broadening and strain broadening are of comparable size. The high energy available at some synchrotron radiation beamlines provides the best conditions for an accurate analysis of the line profiles, as the size–strain separation clearly benefits from a large number of Bragg peaks in the pattern; high counts, reliable intensity values in low-absorption conditions, smooth background and data collection at different temperatures also support the possibility to include diffuse scattering in the analysis, for the most reliable assessment of the line broadening effect. However, results of the round robin show that good quality information on domain size distribution and microstrain can also be obtained using standard laboratory equipment, even when patterns include relatively few Bragg peaks, provided that the data are of good quality in terms of high counts and low and smooth background.

Scardi, P. (ORCID:0000000310973917)↗
DOE OSTI2019

INVESTIGATION INTO REACTIVITY SEPARATION BETWEEN DIRECT INJECTED AND PREMIXED FUELS IN RCCI COMBUSTION MODE

This experimental study focuses on the effects of the reactivity separation between the port injected fuel and the direct injection fuel, the amount of external-cooled exhaust gas recirculation (EGR), and the direct injection timing of the high reactivity fuel on Reactivity Controlled Compression Ignition (RCCI) combustion. The experiments were conducted on a lightduty, single-cylinder diesel engine with a production GM/Isuzu engine head and piston and a retrofitted port fuel injection system. The global charge-mass equivalence ratio, ϕ′, was fixed at 0.32 throughout all of the experiments. To investigate the effects of the fuel reactivity separation, different Primary Reference Fuels (PRF) were port injected, with the PRF number varying from 50 to 90. To investigate the effects of EGR, an EGR range of 0 to 55% was used. To investigate the effects of the injection timing, an injection timing window of -65 to -45 degrees ATDC was chosen. The results indicate that there are several tradeoffs. First, decreasing the port injected fuel reactivity (increasing the PRF number) delays combustion phasing, decreases the combustion efficiency by up to 9%, increases the gross indicated thermal efficiency up to 22%, enhances the combustion sensitivity to the direct injection timing, and slightly increases the UHC, CO, and NOx emissions. Second, increasing the EGR percentage delays combustion phasing, lowers the peak heat release rate, and lowers the NOx emissions. The combustion efficiency first increases and then decreases with EGR percentage for high reactivity fuels (low PRF number), but only decreases for low reactivity fuels. Finally, delaying the injection timing advances combustion phasing and increases the combustion efficiency, but decreases the gross indicated thermal efficiency and increases the NOx emissions. Across all of the experiments, delays in CA50 increase the gross indicated thermal efficiency and decrease the combustion efficiency, which represents an inherent tradeoff for RCCI combustion on a lightduty engine.

Yan, Ziming↗
DOE OSTI2021

Demonstration of Electrochemically-Driven CO 2 Separation Using Hydroxide Exchange Membranes

Hydroxide exchange membrane fuel cells (HEMFCs) are a potentially lower-cost hydrogen fuel cell technology; however, ambient levels of CO 2 in air significantly reduce HEMFCs’ performance. In this work, we demonstrate an electrochemically-driven CO 2 separator (EDCS) which can be used to remove ambient levels of CO 2 from air upstream of the HEMFC stack in fuel cell vehicles, protecting it from CO 2 -related performance losses. The EDCS operating window was explored for current density, anode flow, and cathode flow with respect to its impact on CO 2 separation performance. Additionally, gas-phase mass transport was improved by selecting flow fields and gas diffusion layers conducive to the EDCS operating regime. The use of a carbon-ionomer interlayer at the cathode was explored and improved CO 2 removal performance from 77.7% to 98.2% at 20 mA cm −2 . An analytical, 1-D model is used to explain the experimental observations and design improvements. A single-cell, 25 cm 2 EDCS using the aforementioned improved design demonstrated greater than 98% CO 2 removal at a cathode flow rate of 1300 sccm for 100 h with 2.7% hydrogen stack consumption.

Matz, Stephanie↗
DOE OSTI2012

Transport Reactor Development Unit Modification to Provide a Syngas Slipstream at Elevated Conditions to Enable Separation of 100 LB/D of Hydrogen by Hydrogen Separation Membranes Year - 6 Activity 1.15 - Development of a National Center for Hydrogen Technology

Gasification of coal when associated with carbon dioxide capture and sequestration has the potential to provide low-cost as well as low-carbon hydrogen for electric power, fuels or chemicals production. The key element to the success of this concept is inexpensive, effective separation of hydrogen from carbon dioxide in synthesis gas. Many studies indicate that membrane technology is one of the most, if not the most, economical means of accomplishing separation; however, the advancement of hydrogen separation membrane technology is hampered by the absence of experience or demonstration that the technology is effective economically and environmentally at larger scales. While encouraging performance has been observed at bench scale (less than 12 lb/d hydrogen), it would be imprudent to pursue a largescale demonstration without testing at least one intermediate scale, such as 100 lb/d hydrogen. Among its many gasifiers, the Energy & Environmental Research Center is home to the transport reactor demonstration unit (TRDU), a unit capable of firing 200—500 lb/hr of coal to produce 400 scfm of synthesis gas containing more than 200 lb/d of hydrogen. The TRDU and associated downstream processing equipment has demonstrated the capability of producing a syngas over a wide range of temperatures and contaminant levels — some of which approximate conditions of commercial-scale gasifiers. Until this activity, however, the maximum pressure of the TRDU’ s product syngas was 120 psig, well below the 400+ psig pressures of existing large gasifiers. This activity installed a high-temperature compressor capable of accepting the range of TRDU products up to 450°F and compressing them to 500 psig, a pressure comparable to some large scale gasifiers. Thus, with heating or cooling downstream of the TRDU compressor, the unit is now able to present a near-raw to clean gasifier synthesis gas containing more than 100 lb/d of hydrogen at up to 500 psig over a wide range of temperatures to hydrogen separation membranes or other equipment for development and demonstration.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Using diglycolamides to improve rare-earth element separation

The family of 17 elements known as the “rare earth elements” are difficult to produce economically. Despite this, they are described as “critical raw materials” because of their unique properties and their various technological applications. This means their use is accelerating globally. Separation of these elements is a fundamental challenge, but this does not daunt Dr Santa Jansone-Popova and her team at Oak Ridge National Laboratory. In recovering praseodymium from neodymium using a variety of ligands known as diglycolamides, she has been demonstrating potentially game-changing advances in liquid-liquid separations that could realise more of these in-demand materials.

Jansone-Popova, Santa↗
NASA NTRS1973

Sink-float ferrofluid separator applicable to full scale nonferrous scrap separation

Design and performance of a ferrofluid levitation separator for recovering nonferrous metals from shredded automobiles are reported. The scrap separator uses an electromagnet to generate a region of constant density within a pool of ferrofluid held between the magnetic poles; a saturated kerosene base ferrofluid as able to float all common industrial metals of interest. Conveyors move the scrap into the ferrofluid for separation according to density. Results of scrap mixture separation studies establish the technical feasibility of relatively pure aluminum alloy and zinc alloy fractions from shredded automobile scrap by this ferrofluid levitation process. Economic projections indicate profitable operation for shredders handling more than 300 cars per day.

Source record↗
DOE OSTI2015

Recent advances in SRS on hydrogen isotope separation using thermal cycling absorption process

TCAP (Thermal Cycling Absorption Process) is a gas chromatograph in principle using palladium in the column packing, but it is unique in the fact that the carrier gas, hydrogen, is being isotopically separated and the system is operated in a semi-continuous manner. TCAP units are used to purify tritium. The recent TCAP advances at Savannah River Site (SRS) include compressor-free concept for heating/cooling, push and pull separation using an active inverse column, and compact column design. The new developments allow significantly higher throughput and better reliability from 1/10 of the current production system's footprint while consuming 60% less energy. Various versions are derived in the meantime for external customers to be used in fusion energy projects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Separative analyses of a chromatographic column packed with a core-shell adsorbent for lithium isotope separation

Lithium-6 is used as a blanket material for sufficient tritium production in DT fueled fusion reactors. A core-shell type adsorbent was proposed for lithium isotope separation by chromatography. The mass transfer model in a chromatographic column consisted of 4 steps, such as convection and dispersion in the column, transfer through liquid films, intra-particle diffusion and and adsorption or desorption at the local adsorption sites. A model was developed and concentration profiles and time variation in the column were numerically simulated. It became clear that core-shell type adsorbents with thin porous shell were saturated rapidly relatively to fully porous one and established a sharp edge of adsorption band. This is very important feature because lithium isotope separation requires long-distance development of adsorption band. The values of HETP (Height Equivalent of a Theoretical Plate) for core-shell adsorbent packed column were estimated by statistical moments of the step response curve. The value of HETP decreased with the thickness of the porous shell. A core-shell type adsorbent is, then, useful for lithium isotope separation. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

A microfluidic platform for precision small-volume sample processing and its use to size separate biological particles with an acoustic microdevice [Precision size separation of biological particles in small-volume samples by an acoustic microfluidic system]

Here, a major advantage of microfluidic devices is the ability to manipulate small sample volumes, thus reducing reagent waste and preserving precious sample. However, to achieve robust sample manipulation it is necessary to address device integration with the macroscale environment. To realize repeatable, sensitive particle separation with microfluidic devices, this protocol presents a complete automated and integrated microfluidic platform that enables precise processing of 0.15–1.5 ml samples using microfluidic devices. Important aspects of this system include modular device layout and robust fixtures resulting in reliable and flexible world to chip connections, and fully-automated fluid handling which accomplishes closed-loop sample collection, system cleaning and priming steps to ensure repeatable operation. Different microfluidic devices can be used interchangeably with this architecture. Here we incorporate an acoustofluidic device, detail its characterization, performance optimization, and demonstrate its use for size-separation of biological samples. By using real-time feedback during separation experiments, sample collection is optimized to conserve and concentrate sample. Although requiring the integration of multiple pieces of equipment, advantages of this architecture include the ability to process unknown samples with no additional system optimization, ease of device replacement, and precise, robust sample processing.

42 ENGINEERING↗
NASA NTRSDate not supplied

Advanced Metal Separation (AMS) via Marangoni Effect-driven Separation

For practical, economical, and sustainable human missions to the Moon, processing of lunar regolith and metal oxides is necessary for localized production of oxygen (O2) and metals that can be repurposed as rocket propellant, life support O2, and in-space manufactured parts. The primary candidates for in-situ resource utilization (ISRU) regolith processing are carbothermic reductions and molten regolith electrolysis (MRE) which both produce oxygen and a reduced, deoxygenated metallic slag. A metal separation technique is still required to capture and purify metals from the deoxygenated slag for reuse in areas such as metallic part fabrication, structural or design frameworks, and metal catalyst production. The Marangoni Effect is best explained as mass transfer along an interface driven by surface tension gradients induced by temperature and concentration differences. Due to the temperature gradients, molten metal can be transported in this fashion to create thin films. This method can transport molten metal in the absence of gravity or mechanical motion and greatly increases the available surface area for a vacuum fractional separation process. In this study, a novel vacuum furnace induces the Marangoni Effect to fractionally decompose and separate valuable metals (e.g., aluminum) from thin films of molten metal via vacuum distillation. The proposed work will examine lunar regolith, metal-based recycling feedstocks, and metallic slags produced from the carbothermal reduction of regolith. Data and observations from this study could produce a simple yet effective method of refining lunar derived metals by taking advantage of the high vacuum environment present on the lunar surface.

ISRU↗