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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Toward Continuous, Oriented Covalent Organic Framework Membranes for Precise Molecular Separations

The goal of achieving energy-efficient, precise molecular separations has motivated interest in developing and employing porous crystalline frameworks as membrane materials. Covalent organic frameworks (COFs) are ordered crystalline matrices composed of covalently bonded organic monomers and are synthesized via reversible reticular chemistry. COFs possess high porosity, structural tunability, and chemical and thermal stability, making them ideally suited for emerging, high-value membrane separation processes, such as ion separations, organic solvent nanofiltration, and gas separations. Although a range of COF membranes have been fabricated and tested in the past decade, these membranes are primarily polycrystalline, weakly crystalline, and/or discontinuous, resulting in suboptimal performance. In this review, we identify the properties that make COFs well-suited as membrane materials, while critically outlining the shortcomings of existing disordered COF membranes. We then highlight the recent emergence of highly crystalline, continuous, oriented two-dimensional COF membranes as a promising path forward for highly selective molecular separations. These continuous, oriented COF membranes exhibit tunable one-dimensional nanochannels, allowing for ultrafast molecular transport and precise species selectivity, thereby expanding the set of separations that can be practically achieved with membrane systems. We discuss synthesis and modification techniques that result in continuous, oriented COF membranes and evaluate the performance of such membranes for a variety of molecular separations. We conclude by identifying ongoing challenges in the development of COF membranes and outlining the future of their applications in molecular separations, which will necessarily rely on advancements in the synthesis of continuous, oriented membranes.

COF modification↗
DOE OSTI2017

Sparse Bayesian Regression with Integrated Feature Selection for Nuclear Reactor Analysis

High-dimensional, nonlinear function estimation using large datasets is a current area of interest in the machine learning community, and applications may be found throughout the analytical sciences, where ever-growing datasets are making more information available to the analyst. In this paper, we leverage the existing relevance vector machine, a sparse Bayesian version of the well-studied support vector machine, and expand the method to include integrated feature selection and automatic function shaping. These innovations produce an algorithm that is able to distinguish variables that are useful for making predictions of a response from variables that are unrelated or confusing. We test the technology using synthetic data, conduct initial performance studies, and develop a model capable of making position-independent predictions of the coreaveraged burnup using a single specimen drawn randomly from a nuclear reactor core.

Dayman, Ken J↗
DOE OSTI2017

Effects of two-dimensional materials on human mesenchymal stem cell behaviors

Graphene, a typical two-dimensional (2D) material, is known to affect a variety of stem cell behaviors including adhesion, spreading, growth, and differentiation. Here, we report for the first time the effects of four different emerging 2D materials on human adipose-derived mesenchymal stem cells (hADMSCs). Graphene oxide (GO), molybdenum sulfide (MoS{sub 2}), tungsten sulfide (WS{sub 2}), and boron nitride (BN) were selected as model two-dimensional materials and were coated on cell-culture substrates by a drop-casting method. Acute toxicity was not observed with any of the four different 2D materials at a low concentration range (<5 μg/ml). Interestingly, the 2D material-modified substrates exhibited a higher cell adhesion, spreading, and proliferation when compared with a non-treated (NT) substrate. Remarkably, in the case of differentiation, the MoS{sub 2}-, WS{sub 2}-, and BN-modified substrates exhibited a better performance in terms of guiding the adipogenesis of hADMSCs when compared with both NT and GO-modified substrates, based on the mRNA expression level (qPCR) and amount of lipid droplets (ORO staining). In contrast, the osteogenesis was found to be most efficiently induced by the GO-coated substrate (50 μg/mL) among all 2D-material coated substrates. In summary, 2D materials could act as favorable sources for controlling the stem cell growth and differentiation, which might be highly advantageous in both biomedical research and therapy. - Highlights: • The toxicity of four different two-dimensional materials on hADMSCs was studied. • All four different 2D materials enhanced the cell adhesion, spreading and proliferation. • WS{sub 2}-, MoS{sub 2}-, and BN-coated substrates enhanced the adipogenesis of hADMSCs. • GO showed the best performance for guiding the osteogenesis of hADMSCs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Gas Separation through Bilayer Silica, the Thinnest Possible Silica Membrane

Membrane-based gas separation processes can address concerns in energy and environment, but for many applications the permeance and selectivity of bulk membranes is insufficient for economical use. Theory and experiment suggest that permeance and selectivity can be increased by using two-dimensional materials with subnanometer pores as membranes. Motivated by experiments showing selective permeation of H 2 /CO mixtures through amorphous silica bilayers, here we perform a theoretical study of gas separation through silica bilayers. Using density functional theory calculations, we obtain geometries of crystalline free-standing silica bilayers (comprised of six-membered rings), as well as the seven-, eight-, and nine-membered rings that are observed in glassy silica bilayers, which arise due to Stone–Wales defects and vacancies. We then compute the potential energy barriers for gas passage through these various pore types for He, Ne, Ar, Kr, H 2 , N 2 , CO, and CO 2 gases, and use the data to assess their capability for selective gas separation. Our calculations indicate that crystalline bilayer silica, which is less than a nanometer thick, can be a high-selectivity and high-permeance membrane material for 3 He/ 4 He, He/natural gas, and H 2 /CO separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Possibilities of identifying cyber attack in noisy space of n-dimensional abstract system

This article briefly mentions some selected options of current concept for identifying cyber attacks from the perspective of the new cyberspace of real system. In the cyberspace, there is defined n-dimensional abstract system containing elements of the spatial arrangement of partial system elements such as micro-environment of cyber systems surrounded by other suitably arranged corresponding noise space. This space is also gradually supplemented by a new image of dynamic processes in a discreet environment, and corresponding again to n-dimensional expression of time space defining existence and also the prediction for expected cyber attacksin the noise space. Noises are seen here as useful and necessary for modern information and communication technologies (e.g. in processes of applied cryptography in ICT) and then the so-called useless noises designed for initial (necessary) filtering of this highly aggressive environment and in future expectedly offensive background in cyber war (e.g. the destruction of unmanned means of an electromagnetic pulse, or for destruction of new safety barriers created on principles of electrostatic field or on other principles of modern physics, etc.). The key to these new options is the expression of abstract systems based on the models of microelements of cyber systems and their hierarchical concept in structure of n-dimensional system in given cyberspace. The aim of this article is to highlight the possible systemic expression of cyberspace of abstract system and possible identification in time-spatial expression of real environment (on microelements of cyber systems and their surroundings with noise characteristics and time dimension in dynamic of microelements’ own time and externaltime defined by real environment). The article was based on a partial task of faculty specific research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

The development of laser speckle velocimetry for the study of vortical flows

A research program was undertaken to develop a new experimental technique commonly known as particle image displacement velocity (PIVD) to measure an instantaneous two dimensional velocity field in a selected plane of flow field. This technique was successfully developed and applied to the study of several aerodynamic problems. A detailed description of the technique and a broad review of all the research activity carried out in this field are reported. A list of technical publications is also provided. The application of PIDV to unsteady flows with large scale structures is demonstrated in a study of the temporal evolution of the flow past an impulsively started circular cylinder. The instantaneous two dimensional flow in the transition region of a rectangular air jet was measured using PIDV and the details are presented. This experiment clearly demonstrates the PIDV capability in the measurement of turbulent flows. Preliminary experiments were also conducted to measure the instantaneous flow over a circular bump in a transonic flow. Several other experiments now routinely use PIDV as a non-intrustive measurement technique to obtain instantaneous two dimensional velocity fields.

Krothapalli, A.↗
DOE OSTI2013

Existence of a Lipschitz selection of the Chebyshev-centre map

The paper is concerned with the existence of a Lipschitz selection for the operator T{sub C} (the Chebyshev-centre map) that assigns to any bounded subset M of a Banach space X the set T{sub C}(M) of its Chebyshev centres. It is proved that if the unit sphere S(X) of X has an exposed smooth point, then T{sub C} does not have a Lipschitz selection. It is also proved that if X is finite dimensional the operator T{sub C} has a Lipschitz selection if and only if X is polyhedral. The operator T{sub C} is also shown to have a Lipschitz selection in the space c{sub 0}(K) and c-spaces. Bibliography: 4 titles.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1992

Algorithms for airborne Doppler radar wind shear detection

Honeywell has developed algorithms for the detection of wind shear/microburst using airborne Doppler radar. The Honeywell algorithms use three dimensional pattern recognition techniques and the selection of an associated scanning pattern forward of the aircraft. This 'volumetric scan' approach acquires reflectivity, velocity, and spectral width from a three dimensional volume as opposed to the conventional use of a two dimensional azimuthal slice of data at a fixed elevation. The algorithm approach is based on detection and classification of velocity patterns which are indicative of microburst phenomenon while minimizing the false alarms due to ground clutter return. Simulation studies of microburst phenomenon and x-band radar interaction with the microburst have been performed and results of that study are presented. Algorithm performance indetection of both 'wet' and 'dry' microbursts is presented.

Gillberg, Jeff↗
DOE OSTI2014

Communication: HK propagator uniformized along a one-dimensional manifold in weakly anharmonic systems

A simplification of the Heller-Herman-Kluk-Kay (HK) propagator is presented that does not suffer from the need for an increasing number of trajectories with dimensions of the system under study. This is accomplished by replacing HK’s uniformizing integral over all of phase space by a one-dimensional curve that is appropriately selected to lie along the fastest growing manifold of a defining trajectory. It is shown that this modification leads to eigenspectra of quantum states in weakly anharmonic systems that can outperform the comparatively computationally cheap thawed Gaussian approximation method and frequently approach the accuracy of spectra obtained with the full HK propagator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Interface Engineering of Earth-Abundant Transition Metals Using Boron Nitride for Selective Electroreduction of CO 2

Two-dimensional atomically thin hexagonal boron nitride (h-BN) monolayers have attracted considerable research interest. In this paper, given the tremendous progress in the synthesis of h-BN monolayers on transition metals and their potential as electrocatalysts, we investigate the electrocatalytic activities of h-BN/Ni, h-BN/Co, and h-BN/Cu interfaces for CO 2 reduction by the first-principles density functional theory. We find that with the h-BN monolayer on the metal, electrons transfer from the metal to the interface and accumulate under the B atoms. By calculating the binding energies of three key intermediates (H, HCOO, and COOH) for hydrogen evolution and CO 2 reduction, we find that H binding on the metal can be significantly weakened by the h-BN monolayer, preventing the hydrogen evolution reaction (HER). However, the binding strength of HCOO is strong on both the metal and h-BN/metal, especially for Ni and Co, promoting the CO 2 reduction channel. On the basis of the free-energy diagrams, we predict that h-BN/Ni and h-BN/Co will have very good electrocatalytic activities for CO 2 reduction to HCOOH, while the competitive HER channel is filtered out by the surface h-BN monolayer. Finally, our study opens a new way for selective electroreduction of CO 2 via the interface engineering of the h-BN/metal system.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Polarization Selectivity of Aloof-Beam Electron Energy-Loss Spectroscopy in One-Dimensional ZnO Nanorods

Orientation-dependent electronic properties of wurtzite zinc oxide nanorods are characterized by aloof-beam electron energy-loss spectroscopy (EELS) carried out in a scanning transmission electron microscope (STEM). The two key crystal orientation differentiating transitions specific to the in-plane (13.0 eV) and out-of-plane (11.2 eV) directions with respect to the wurtzite structure are examined by first-principles density-functional theory calculations. We note some degree of orientation dependence at the onset of direct band gap transition near 3.4 eV. We demonstrate that good polarization selectivity can be achieved by placing the electron probe at different locations around the specimen with increasing impact parameter while keeping the beam-specimen orientation fixed. The observed results are qualitatively elucidated in terms of the perpendicular electric fields generated by the fast electron (60 kV) used in the microscope. The fact that good polarization selectivity can be achieved by aloof-beam EELS without the requirement of sample reorientation is an attractive aspect from the characterization method point of view in the STEM-EELS community.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1998

Analysis of Information Content in High-Spectral Resolution Sounders using Subset Selection Analysis

In this paper, we summarize the results of the sensitivity analysis and data reduction carried out to determine the information content of AIRS and IASI channels. The analysis and data reduction was based on the use of subset selection techniques developed in the linear algebra and statistical community to study linear dependencies in high dimensional data sets. We applied the subset selection method to study dependency among channels by studying the dependency among their weighting functions. Also, we applied the technique to study the information provided by the different levels in which the atmosphere is discretized for retrievals and analysis. Results from the method correlate well with intuition in many respects and point out to possible modifications for band selection in sensor design and number and location of levels in the analysis process.

Velez-Reyes, Miguel↗
DOE OSTI2015

Excited state reaction dynamics of Ti(a{sup 5}F{sub J}) + O{sub 2} → TiO(A{sup 3}Φ, B{sup 3}Π, C{sup 3}Δ) + O studied by a crossed-beam velocity map imaging technique

Oxidation reactions of the gas-phase titanium atom in its excited state with oxygen molecule, Ti(a{sup 5}F{sub J}) + O{sub 2} → TiO(A{sup 3}Φ, B{sup 3}Π, C{sup 3}Δ) + O, were studied by a crossed-beam velocity map imaging technique at 14.3 kJ/mol of collision energy. Metastable excited Ti, Ti(a{sup 5}F{sub J}), was generated by an optical pumping method and the reaction products were detected by single photon-ionization followed by a time-of-flight mass analysis and a two dimensional detection. Three wavelengths were selected to ionize electronically excited TiO{sup ∗}, TiO(A{sup 3}Φ, B{sup 3}Π, C{sup 3}Δ). Time sliced images were measured, and angular and speed distributions of TiO{sup ∗} were determined. In all three ionization wavelengths, the angular distributions showed a forward-backward symmetry with low intensity at the sideway direction. The speed distributions were represented by the distributions based on the statistical energy partition into products. These results suggested that the reaction of Ti(a{sup 5}F{sub J}) to form TiO(B) and TiO(C) proceeds via a long-lived intermediate and confirmed that the mechanism proposed by the previous chemiluminescence study.

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

FORMATION AND EVOLUTION OF A MULTI-THREADED SOLAR PROMINENCE

We investigate the process of formation and subsequent evolution of prominence plasma in a filament channel and its overlying arcade. We construct a three-dimensional time-dependent model of an intermediate quiescent prominence suitable to be compared with observations. We combine the magnetic field structure of a three-dimensional sheared double arcade with one-dimensional independent simulations of many selected flux tubes, in which the thermal nonequilibrium process governs the plasma evolution. We have found that the condensations in the corona can be divided into two populations: threads and blobs. Threads are massive condensations that linger in the flux tube dips. Blobs are ubiquitous small condensations that are produced throughout the filament and overlying arcade magnetic structure, and rapidly fall to the chromosphere. The threads are the principal contributors to the total mass, whereas the blob contribution is small. The total prominence mass is in agreement with observations, assuming reasonable filling factors of order 0.001 and a fixed number of threads. The motion of the threads is basically horizontal, while blobs move in all directions along the field. We have generated synthetic images of the whole structure in an H{alpha} proxy and in two EUV channels of the Atmospheric Imaging Assembly instrument on board Solar Dynamics Observatory, thus showing the plasma at cool, warm, and hot temperatures. The predicted differential emission measure of our system agrees very well with observations in the temperature range log T = 4.6-5.7. We conclude that the sheared-arcade magnetic structure and plasma behavior driven by thermal nonequilibrium fit the abundant observational evidence well for typical intermediate prominences.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2022

Overcoming Universal Restrictions on Metal Selectivity by Protein Design

Selective metal coordination is central to the functions of metalloproteins:1,2 each metalloprotein must pair with its cognate metallocofactor to fulfl its biological role3 . However, achieving metal selectivity solely through a three-dimensional protein structure is a great challenge, because there is a limited set of metal-coordinating amino acid functionalities and proteins are inherently fexible, which impedes steric selection of metals3,4 . Metal-binding afnities of natural proteins are primarily dictated by the electronic properties of metal ions and follow the Irving–Williams series5 (Mn2+ < Fe2+ < Co2+ < Ni2+ Zn2+) with few exceptions6,7 . Accordingly, metalloproteins overwhelmingly bind Cu2+ and Zn2+ in isolation, regardless of the nature of their active sites and their cognate metal ions1,3,8 . This led organisms to evolve complex homeostatic machinery and non-equilibrium strategies to achieve correct metal speciation1,3,8–10. Here we report an artifcial dimeric protein, (AB)2, that thermodynamically overcomes the Irving–Williams restrictions in vitro and in cells, favouring the binding of lower-Irving–Williams transition metals over Cu2+, the most dominant ion in the Irving–Williams series. Counter to the convention in molecular design of achieving specifcity through structural preorganization, (AB)2 was deliberately designed to be fexible. This fexibility enabled (AB)2 to adopt mutually exclusive, metal-dependent conformational states, which led to the discovery of structurally coupled coordination sites that disfavour Cu2+ ions by enforcing an unfavourable coordination geometry. Aside from highlighting fexibility as a valuable element in protein design, our results illustrate design principles for constructing selective metal sequestration agents.

Tae Su Choi↗
DOE OSTI2012

THE ORIGIN OF THE VIRGO STELLAR SUBSTRUCTURE

We present three-dimensional space velocities of stars selected to be consistent with membership in the Virgo stellar substructure. Candidates were selected from SA 103, a single 40' Multiplication-Sign 40' field from our proper-motion (PM) survey in Kapteyn's Selected Areas (SAs), based on the PMs, Sloan Digital Sky Survey (SDSS) photometry, and follow-up spectroscopy of 215 stars. The signature of the Virgo substructure is clear in the SDSS color-magnitude diagram (CMD) centered on SA 103, and 16 stars are identified that have high Galactocentric-frame radial velocities (V{sub GSR} > 50 km s{sup -1}) and lie near the CMD locus of Virgo. The implied distance to the Virgo substructure from the candidates is 14 {+-} 3 kpc. We derive mean kinematics from these 16 stars, finding a radial velocity V{sub GSR} = 153 {+-} 22 km s{sup -1} and proper motions ({mu}{sub {alpha}}cos {delta}, {mu}{sub {delta}}) = (- 5.24, -0.91) {+-} (0.43, 0.46) mas yr{sup -1}. From the mean kinematics of these members, we determine that the Virgo progenitor was on an eccentric (e {approx} 0.8) orbit that recently passed near the Galactic center (pericentric distance R{sub p} {approx} 6 kpc). This destructive orbit is consistent with the idea that the substructure(s) in Virgo originated in the tidal disruption of a Milky Way satellite. N-body simulations suggest that the entire cloud-like Virgo substructure (encompassing the 'Virgo Overdensity' and the 'Virgo Stellar Stream') is likely the tidal debris remnant from a recently disrupted massive ({approx}10{sup 9} M{sub Sun }) dwarf galaxy. The model also suggests that some other known stellar overdensities in the Milky Way halo (e.g., the Pisces Overdensity and debris near NGC 2419 and SEGUE 1) are explained by the disruption of the Virgo progenitor.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1976

Measurements in the near-wall region of a relaxing three-dimensional low speed turbulent air boundary layer

An experimental investigation was conducted at selected locations of the near-wall region of a three dimensional turbulent air boundary layer relaxing in a nominally zero external pressure gradient behind a transverse hump (in the form of a 30 deg swept, 5-foot chord wing-type model) faired into the side wall of a low speed wind tunnel. Wall shear stresses measured with a flush-mounted hot-film gage and a sublayer fence were in very good agreement with experimental data obtained with two Preston probes. With the upstream unit Reynolds number held constant at 325,000/ft. approximately one-fourth of the boundary layer thickness adjacent to the wall was surveyed with a single rotated hot-wire probe mounted on a specially designed minimum interference traverse mechanism. The boundary layer (approximately 3.5 in thick near the first survey station where the length Reynolds number was 5.5 million) had a maximum crossflow velocity ratio of 0.145 and a maximum crossflow angle of 21.875 deg close to the wall.

Hebbar, K. S.↗
DOE OSTI2016

Surface and interlayer base-characters in lepidocrocite titanate: The adsorption and intercalation of fatty acid

While layered double hydroxides (LDHs) with positively-charged sheets are well known as basic materials, layered metal oxides having negatively-charged sheets are not generally recognized so. In this article, the surface and interlayer base-characters of O{sup 2−} sites in layered metal oxides have been demonstrated, taking lepidocrocite titanate K{sub 0.8}Zn{sub 0.4}Ti{sub 1.6}O{sub 4} as an example. The low basicity (0.04 mmol CO{sub 2}/g) and low desorption temperature (50–300 °C) shown by CO{sub 2}− TPD suggests that O{sup 2−} sites at the external surfaces is weakly basic, while those at the interlayer space are mostly inaccessible to CO{sub 2}. The liquid-phase adsorption study, however, revealed the uptake as much as 37% by mass of the bulky palmitic acid (C{sub 16} acid). The accompanying expansion of the interlayer space by ~0.1 nm was detected by PXRD and TEM. In an opposite manner to the external surfaces, the interlayer O{sup 2−} sites can deprotonate palmitic acid, forming the salt (i.e., potassium palmitate) occluded between the sheets. Two types of basic sites are proposed based on ultrafast {sup 1}H MAS NMR and FTIR results. The interlayer basic sites in lepidocrocite titanate leads to an application of this material as a selective and stable two-dimensional (2D) basic catalyst, as demonstrated by the ketonization of palmitic acid into palmitone (C{sub 31} ketone). Tuning of the catalytic activity by varying the type of metal (Zn, Mg, and Li) substituting at Ti{sup IV} sites was also illustrated. - Graphical abstract: Interlayer basic sites in lepidocrocite titanate, K{sub 0.8}Zn{sub 0.4}Ti{sub 1.6}O{sub 4}, lead to an intercalation of palmitic acid with a layer expansion. Display Omitted - Highlights: • K{sub 0.8}Zn{sub 0.4}Ti{sub 1.6}O{sub 4} intercalates palmitic acid, forming the occluded potassium salt. • The interlayer expansion is evidenced by PXRD patterns and TEM image. • Two types of basic sites are deduced from ultrafast {sup 1}H MAS NMR. • Lepidocrocite titanate catalyses ketonization of palmitic acid to palmitone and corresponding cracked products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗