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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Two Zinc(II) metal-organic frameworks with mixed ligands of 5-amino-tetrazolate and l,2,4,5-benzenetetracarboxylate: Synthesis, structural diversity and photoluminescent properties

The reactions of Zn(NO{sub 3}){sub 2}·6H{sub 2}O with mixed ligands of 5-amino-tetrazole (Hatz) and l,2,4,5-benzenetetracarboxylic acid (H{sub 4}btec) under hydro(solvo)thermal conditions, gave two three-dimensional (3D) porous metal-organic frameworks (MOFs) of ([Zn{sub 3}(atz){sub 2}(btec)(DMF){sub 2}]·DMF·2H{sub 2}O){sub n} (1) and [Zn{sub 2}(Hprz)(atz)(btec)(H{sub 2}O)]{sub n} (2) in the absence and presence of piperazine (prz), respectively. 1 and 2 were characterized by infrared spectra (IR), elemental analyses (EA) and single-crystal/powder X-ray diffraction. In 1, the adjacent 1D [Zn{sub 3}(btec)]{sub n}{sup 2n+} chains are linked together by atz{sup −} ligands to form a 3D porous MOF with 1D tetragonal channels filled with coordinated and guest DMF, and lattice water molecules. In 2, the adjacent 2D [Zn{sub 2}(btec)]{sub n} wavelike sheets are pillared through atz{sup −} ligands to generate a 3D layered-pillared porous MOF with 1D open channels, which are occupied by coordinated Hprz{sup +} cations and coordinated water molecules. Additionally, thermal stabilities and photoluminescent properties of both compounds in the solid-state at room temperature have been investigated and discussed in detail. - Graphical abstract: Two new MOFs constructed from Zn(II) salts with mixed ligands of 5-amino-tetrazole and l,2,4,5-benzenetetracarboxylic acid were synthesized under different reaction conditions. Structural diversities indicate that the reaction solvent system or the presence of organic base play crucial roles in modulating structures of these compounds. And more, their thermal stability and luminescence are also discussed. - Highlights: • Two new Zn(II) MOFs based on mixed ligands were synthesized. • The two Zn(II) MOFs exhibit different structural motifs. • The two Zn(II) MOFs are photoluminscent in the solid state at room temperature.

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

Plastic deformation of submicron-sized crystals studied by in-situ Kikuchi diffraction and dislocation imaging

The plastic deformation of submicron-size copper single crystals in the form of pillars has been characterized during in-situ compression in the transmission electron microscope up to strains of 28-33% using a state-of-the-art holder (PI-95 PicoIndenter). The dimensions of the crystals used were approx. 500 Multiplication-Sign 250 Multiplication-Sign 200 nm{sup 3} with the compression axis oriented 1.6 Degree-Sign from [110]. Local crystallographic orientations have been determined with high accuracy using a Kikuchi diffraction method and glide of dislocations over a pillar has also been observed directly by dark field imaging. The variation in the local orientation during deformation has been followed by in-situ convergent beam electron Kikuchi diffraction. The in-situ observations have been followed up by post-deformation measurements with the samples still mounted in the electron microscope. Crystal breakup following localized deformation was observed in two of three crystals examined, and for all crystals the direction of rotation during deformation is in agreement with slip taking place on a subset of the four slip systems, with the highest Schmid factors on the (111) and (- 1-11) slip planes. A diffraction-based Burgers vector analysis confirms that the active dislocations are from slip systems with the highest Schmid factors. These results from testing of micropillars are in good agreement with the deformation behaviour previously reported for both single- and poly-crystal samples with dimensions in the millimetre range. - Highlights: Black-Right-Pointing-Pointer We performed in-situ plastic deformation of submicron-sized copper single crystals. Black-Right-Pointing-Pointer We measured in-situ and ex-situ crystal rotation and imaged dislocation activities. Black-Right-Pointing-Pointer We measured crystallographic orientations and analyzed dislocation Burgers vectors. Black-Right-Pointing-Pointer Crystals' rotation in agreement with slip of dislocations with highest Schmid factor. Black-Right-Pointing-Pointer These results in good agreement with millimeter-scale samples' deformation behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Investigation of the Effect of Framework Flexibility on CO 2 Adsorption in SIFSIX-3-Cu Using a Machine-Learned Force Field

Metal–organic frameworks (MOFs) offer promise as selective CO 2 sorbents, but successful MOF sorbent materials need high CO 2 binding affinity and selectivity for CO 2 over water. This work focuses on the use of machine-learned force fields (MLFFs) to model CO 2 adsorption in flexible MOFs, with a focus on SIFSIX-3-Cu, an anion-pillared MOF known for its high CO 2 affinity. A preliminary high-throughput screening of over 900 anion-pillared MOFs was performed using rigid UFF+DDEC6 force fields to predict zero-loading heats of adsorption for CO 2 and H 2 O. SIFSIX-3-Cu was selected for further computational study due to its predicted CO 2 heat of adsorption and experimental relevance. A DeePMD-based MLFF was trained to reproduce DFT (PBE+D3) energies and forces, with an iterative sampling scheme combining molecular dynamics, geometry optimization, random geometric insertion, and NVT Monte Carlo-based configuration generation to capture both attractive and repulsive regions of the potential energy surface. Flexibility of the MOF was explicitly included, contrasting with previous models that approximated the MOF as rigid. Hybrid Monte Carlo/molecular dynamics (MC/MD) simulations with the MLFF produced CO 2 adsorption isotherms in good agreement with experimental data at direct air capture (DAC) pressures (e.g., 40 Pa), in contrast to previous overestimations of CO 2 sorption by models with rigid structures. Bond and angle histogram analysis showed that MOF flexibility increased the variance of fluorine–fluorine diagonal distances at adsorption sites, resulting in a lower predicted sorption for flexible, asymmetric SIFSIX-3-Cu pore geometries compared to the rigid, symmetric DFT-optimized SIFSIX-3-Cu pore geometry. A detailed description of flexibility afforded by the MLFF resulted in an accurately predicted CO 2 uptake (0.88 mmol/g) at low pressure (40 Pa) compared to the experimentally measured value (1.24 mmol/g). In conclusion, these results underscore the importance of including framework flexibility when modeling adsorption phenomena in MOFs, particularly for low-pressure applications.

adsorption↗
DOE OSTI2021

Collective Phonon–Polaritonic Modes in Silicon Carbide Subarrays

Localized surface phonon polaritons (LSPhPs) can be implemented to engineer light–matter interactions through nanoscale patterning for a range of midinfrared application spaces. However, the polar material systems studied to date have mainly focused on simple designs featuring a single element in the periodic unit cell. Increasing the complexity of the unit cell can serve to modify the resonant near-fields and intra- and inter-unit-cell coupling as well as to dictate spectral tuning in the far-field. In this work, we exploit more complicated unit-cell structures to realize LSPhP modes with additional degrees of design freedom, which are largely unexplored. Collectively excited LSPhP modes with distinctly symmetric and antisymmetric near-fields are supported in these subarray designs, which are based on nanopillars that are scaled by the number of subarray elements to ensure a constant unit-cell size. Moreover, we observe an anomalous mode-matching of the collective symmetric mode in our fabricated subarrays that is robust to changing numbers of pillars within the subarrays as well as to defects intentionally introduced in the form of missing pillars. This work therefore illustrates the hierarchical design of tailored LSPhP resonances and modal near-field profiles simultaneously for a variety of IR applications such as surface-enhanced spectroscopies and biochemical sensing.

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

Microfluidic Sensors with Impregnated Fluorophores for Simultaneous Imaging of Spatial Structure and Chemical Oxygen Gradients

Inside surfaces of polystyrene microfluidic structures were impregnated with the oxygen sensing dye (PtTFPP) using a solvent-induced fluorophore impregnation (SIFI) method. By this technique, microfluidic oxygen sensors are obtained that enable simultaneous imaging of both chemical oxygen gradients and the physical structure of the microfluidic interior. A gentle method of fluorophore impregnation using acetonitrile solutions of PtTFPP at 50oC was developed leading to 10 micron deep region containing fluorophore. This region is localized at the surface to sense oxygen in the interior fluid during use. Regions of the device that do not contact the interior fluid pathways lack fluorophores and are dark in fluorescent imaging. The technique was demonstrated on straight microchannel and pore network devices, the latter having pillars of 300 µm diameter spaced center to center at 340 µm providing pore throats of 40 µm. Sensing within channels or pores, and imaging across the pore network devices were performed using a Lambert LIFA-P frequency domain fluorescence lifetime imaging system on a Leical microscope platform. Calibrations of different devices prepared by the SIFI method were indistinguishable. Gradient imaging showed fluorescent regions corresponding to the fluid pore network, dark pillars, and fluorescent lifetime varying across the gradient, thus providing both physical and chemical imaging. More generally, the SIFI technique can impregnate the interior surfaces of other polystyrene containers, such as cuvettes or cell and tissue culture containers, to enable sensing interior conditions.

microfluidic, sensor, imaging, oxygen↗
DOE OSTI2017

Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets

A zeolite with structure type MFI is an aluminosilicate or silicate material that has a three-dimensionally connected pore network, which enables molecular recognition in the size range 0.5-0.6 nm. These micropore dimensions are relevant for many valuable chemical intermediates, and therefore MFI-type zeolites are widely used in the chemical industry as selective catalysts or adsorbents. As with all zeolites, strategies to tailor them for specific applications include controlling their crystal size and shape. Nanometre-thick MFI crystals (nanosheets) have been introduced in pillared and self-pillared (intergrown) architectures, offering improved mass-transfer characteristics for certain adsorption and catalysis applications. Moreover, single (non-intergrown and nonlayered) nanosheets have been used to prepare thin membranes that could be used to improve the energy efficiency of separation processes. However, until now, single MFI nanosheets have been prepared using a multi-step approach based on the exfoliation of layered MFI9,15, followed by centrifugation to remove non-exfoliated particles. This top-down method is time-consuming, costly and low-yield and it produces fragmented nanosheets with submicrometre lateral dimensions. Alternatively, direct (bottom-up) synthesis could produce high-aspect-ratio zeolite nanosheets, with improved yield and at lower cost. Here we use a nanocrystal-seeded growth method triggered by a single rotational intergrowth to synthesize high-aspect-ratio MFI nanosheets with a thickness of 5 nanometres (2.5 unit cells). These high-aspect-ratio nanosheets allow the fabrication of thin and defect-free coatings that effectively cover porous substrates. Finally, these coatings can be intergrown to produce high-flux and ultra-selective MFI membranes that compare favourably with other MFI membranes prepared from existing MFI materials (such as exfoliated nanosheets or nanocrystals).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Observation of current-induced switching in non-collinear antiferromagnetic IrMn 3 by differential voltage measurements

There is accelerating interest in developing memory devices using antiferromagnetic (AFM) materials, motivated by the possibility for electrically controlling AFM order via spin-orbit torques, and its read-out via magnetoresistive effects. Recent studies have shown, however, that high current densities create non-magnetic contributions to resistive switching signals in AFM/heavy metal (AFM/HM) bilayers, complicating their interpretation. Here we introduce an experimental protocol to unambiguously distinguish current-induced magnetic and nonmagnetic switching signals in AFM/HM structures, and demonstrate it in IrMn 3 /Pt devices. A six-terminal double-cross device is constructed, with an IrMn 3 pillar placed on one cross. The differential voltage is measured between the two crosses with and without IrMn 3 after each switching attempt. For a wide range of current densities, reversible switching is observed only when write currents pass through the cross with the IrMn 3 pillar, eliminating any possibility of non-magnetic switching artifacts. Micromagnetic simulations support our findings, indicating a complex domain-mediated switching process.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Non-symmetric pinning of topological defects in living liquid crystals

Topological defects, such as vortices and disclinations, play a crucial role in spatiotemporal organization of equilibrium and non-equilibrium systems. The defect immobilization or pinning is a formidable challenge in the context of the out-of-equilibrium system, like a living liquid crystal, a suspension of swimming bacteria in lyotropic liquid crystal. Here we control the emerged topological defects in a living liquid crystal by arrays of 3D-printed microscopic obstacles (pillars). Our studies show that while –1/2 defects may be easily immobilized by the pillars, +1/2 defects remain motile. Due to attraction between oppositely charged defects, positive defects remain in the vicinity of pinned negative defects, and the diffusivity of positive defects is significantly reduced. Experimental findings are rationalized by computational modeling of living liquid crystals. Our results provide insight into the engineering of active systems via targeted immobilization of topological defects.

42 ENGINEERING↗
DOE OSTI2012

Silicon-on-glass pore network micromodels with oxygen-sensing fluorophore films for chemical imaging and defined spatial structure

Pore network microfluidic models were fabricated by a silicon-on-glass technique that provides the precision advantage of dry etched silicon while creating a structure that is transparent across all microfluidic channels and pores, and can be imaged from either side. A silicon layer is bonded to an underlying borosilicate glass substrate and thinned to the desired height of the microfluidic channels and pores. The silicon is then patterned and through-etched by deep reactive ion etching (DRIE), with the underlying glass serving as an etch stop. After bonding on a transparent glass cover plate, one obtains a micromodel in oxygen impermeable materials with water wet surfaces where the microfluidic channels are transparent and structural elements such as the pillars creating the pore network are opaque. The micromodel can be imaged from either side. The advantageous features of this approach in a chemical imaging application are demonstrated by incorporating a Pt porphyrin fluorophore in a PDMS film serving as the oxygen sensing layer and a bonding surface, or in a polystyrene film coated with a PDMS layer for bonding. The sensing of a dissolved oxygen gradient was demonstrated using fluorescence lifetime imaging, and it is shown that different matrix polymers lead to optimal use in different ranges dissolved oxygen concentration. Imaging with the opaque pillars in between the observation direction and the continuous fluorophore film yields images that retain spatial information in the sensor image.

chemical imaging↗
DOE OSTI2024

Overview of the distributed image processing infrastructure to produce the Legacy Survey of Space and Time

The Vera C. Rubin Observatory is preparing to execute the most ambitious astronomical survey ever attempted, the Legacy Survey of Space and Time (LSST). Currently the final phase of construction is under way in the Chilean Andes, with the Observatory’s ten-year science mission scheduled to begin in 2025. Rubin’s 8.4-meter telescope will nightly scan the southern hemisphere collecting imagery in the wavelength range 320–1050 nm covering the entire observable sky every 4 nights using a 3.2 gigapixel camera, the largest imaging device ever built for astronomy. Automated detection and classification of celestial objects will be performed by sophisticated algorithms on high-resolution images to progressively produce an astronomical catalog eventually composed of 20 billion galaxies and 17 billion stars and their associated physical properties. In this article we present an overview of the system currently being constructed to perform data distribution as well as the annual campaigns which reprocess the entire image dataset collected since the beginning of the survey. These processing campaigns will utilize computing and storage resources provided by three Rubin data facilities (one in the US and two in Europe). Each year a Data Release will be produced and disseminated to science collaborations for use in studies comprising four main science pillars: probing dark matter and dark energy, taking inventory of solar system objects, exploring the transient optical sky and mapping the Milky Way. Also presented is the method by which we leverage some of the common tools and best practices used for management of large-scale distributed data processing projects in the high energy physics and astronomy communities. We also demonstrate how these tools and practices are utilized within the Rubin project in order to overcome the specific challenges faced by the Observatory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Ultrahigh strain-rate bending of copper nanopillars with laser-generated shock waves

An experimental study to bend FIB-prepared cantilevered single crystal Cu nanopillars of several hundred nanometers in diameter and length at ultrahigh strain rate is presented. The deformation is induced by laser-generated stress waves, resulting in local strain rates exceeding 10{sup 7} s{sup −1}. Loading of nano-scale Cu structures at these extremely short loading times shows unique deformation characteristics. At a nominal stress value of 297 MPa, TEM examination along with selected area electron diffraction characterization revealed that twins within the unshocked Cu pillars interacted with dislocations that nucleated from free surfaces of the pillars to form new subgrain boundaries. MD simulation results were found to be consistent with the very low values of the stress required for dislocation activation and nucleation because of the extremely high surface area to volume ratio of the nanopillars. Specifically, simulations show that the stress required to nucleate dislocations at these ultrahigh strain rates is about one order of magnitude smaller than typical values required for homogeneous nucleation of dislocation loops in bulk copper single crystals under quasi-static conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Strain relaxation of GaAs/Ge crystals on patterned Si substrates

We report on the mask-less integration of GaAs crystals several microns in size on patterned Si substrates by metal organic vapor phase epitaxy. The lattice parameter mismatch is bridged by first growing 2-μm-tall intermediate Ge mesas on 8-μm-tall Si pillars by low-energy plasma enhanced chemical vapor deposition. We investigate the morphological evolution of the GaAs crystals towards full pyramids exhibiting energetically stable (111) facets with decreasing Si pillar size. The release of the strain induced by the mismatch of thermal expansion coefficients in the GaAs crystals has been studied by X-ray diffraction and photoluminescence measurements. The strain release mechanism is discussed within the framework of linear elasticity theory by Finite Element Method simulations, based on realistic geometries extracted from scanning electron microscopy images.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Strength, stiffness, and microstructure of Cu(In,Ga)Se{sub 2} thin films deposited via sputtering and co-evaporation

This work examines Cu(In,Ga)Se{sub 2} thin films fabricated by (1) selenization of pre-sputtered Cu-In-Ga and (2) co-evaporation of each constituent. The efficiency disparity between films deposited via these two methods is linked to differences in morphology and microstructure. Atomic force microscopy and scanning electron microscopy show that selenized films have rougher surfaces and poor adhesion to molybdenum back contact. Transmission electron microscopy and electron energy loss spectroscopy revealed multiple voids near the Mo layer in selenized films and a depletion of Na and Se around the voids. Residual stresses in co-evaporated films were found to be ∼1.23 GPa using wafer curvature measurements. Uniaxial compression experiments on 500 nm-diameter nanopillars carved out from co-evaporated films revealed the elastic modulus of 70.4 ± 6.5 GPa. Hertzian contact model applied to nanoindentation data on selenized films revealed the indentation modulus of 68.9 ± 12.4 GPa, which is in agreement with previous reports. This equivalence of the elastic moduli suggests that microstructural differences manifest themselves after the yield point. Typical plastic behavior with two distinct failure modes is observed in the extracted stress-strain results, with the yield strength of 640.9 ± 13.7 MPa for pillars that failed by shearing and 1100.8 ± 77.8 MPa for pillars that failed by shattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Self-assembly of diblock copolymer confined in an array-structure space

The combination of top-down and bottom-up technologies is an effective method to create the novel nanostructures with long range order in the field of advanced materials manufacture. In this work, we employed a polymeric self-consistent field theory to investigate the pattern formation of diblock copolymer in a 2D confinement system designed by filling pillar arrays with various 2D shapes such as squares, rectangles, and triangles. Our simulation shows that in such confinement system, the microphase structure of diblock copolymer strongly depends on the pitch, shape, size, and rotation of the pillar as well as the surface field of confinement. The array structures can not only induce the formation of new phase patterns but also control the location and orientation of pattern structures. Finally, several methods to tune the commensuration and frustration of array-structure confinement are proposed and examined.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Implementation status of the extreme light infrastructure - nuclear physics (ELI-NP) project

The Project Extreme Light Infrastructure (ELI) is part of the European Strategic Forum for Research Infrastructures (ESFRI) Roadmap. ELI will be built as a network of three complementary pillars at the frontier of laser technologies. The ELI-NP pillar (NP for Nuclear Physics) is under construction near Bucharest (Romania) and will develop a scientific program using two 10 PW lasers and a Compton back-scattering high-brilliance and intense gamma beam, a marriage of laser and accelerator technology at the frontier of knowledge. In the present paper, the technical description of the facility, the present status of the project as well as the science, applications and future perspectives will be discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Heterointegration of InGaAs/GaAs quantum wells on micro-patterned Si substrates

InGaAs/GaAs quantum wells (QWs) grown on μ-patterned Ge/Si substrates by metal organic vapor phase epitaxy are investigated by electron microscopy and spatially resolved photoluminescence (PL) spectroscopy. The lattice parameter mismatch of GaAs and Si is overcome by a Ge buffer layer grown by low-energy plasma enhanced chemical vapor deposition. The GaAs crystals form truncated pyramids whose shape is strongly affected by the geometry of the underlying pattern consisting of 8 μm deep and 3–50 μm wide square Si pillars. Comparing the measured PL energies with calculations performed in the effective mass approximation reveals that the QW emission energies are significantly influenced by the GaAs morphology. It is shown that the geometry favors indium diffusion during growth from the inclined facets towards the top (001) facet. The Si pillar-size dependent release of thermally induced strain observed in the PL measurements is confirmed by X-ray diffraction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Broadband-antireflective hybrid nanopillar array for photovoltaic application

Subwavelength structures such as nanopillars, nanoholes, and nanodomes have recently attracted considerable attention as antireflective structures for solar cells. Recent studies on the optical property of nanopillar array revealed that the reflection minimum is related to the diameter, the pitch, and the height of nanopillars. Here, we investigate the “hybrid” nanopillar array, which is composed of different diameters of nanopillars. Finite differential time domain simulations revealed that the photogeneration in a hybrid nanopillar array is spatially heterogeneous: carriers are generated mainly in the narrower pillars for short-wavelength incident light and in the thicker pillars for long-wavelength light, respectively. Hybrid silicon nanopillar arrays fabricated by using electron beam lithography and dry etching show excellent broadband antireflection property. Hybrid nanopillar array is thus highly promising for next-generation antireflection for photovoltaic applications.

14 SOLAR ENERGY↗
DOE OSTI2015

Characterization of electronic structure of periodically strained graphene

We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial strains in graphene in the range of 0.4% to 0.7%. Its band structure was characterized using photoemission from valance bands, shifts in the secondary electron emission, and x-ray absorption from the carbon 1s levels to the unoccupied graphene conduction bands. It was observed that relative to unstrained graphene, strained graphene had a higher work function and higher density of states in the valence and conduction bands. Furthermore, we measured the conductivity of the strained and unstrained graphene in response to a gate voltage and correlated the changes in their behavior to the changes in the electronic structure. From these sets of data, we propose a simple band diagram representing graphene with periodic biaxial strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗