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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

FIBER ORIENTATION IN INJECTION MOLDED LONG CARBON FIBER THERMOPLASTIC COMPOSITES

A set of edge-gated and center-gated plaques were injection molded with long carbon fiber-reinforced thermoplastic composites, and the fiber orientation was measured at different locations of the plaques. Autodesk Simulation Moldflow Insight (ASMI) software was used to simulate the injection molding of these plaques and to predict the fiber orientation, using the anisotropic rotary diffusion and the reduced strain closure models. The phenomenological parameters of the orientation models were carefully identified by fitting to the measured orientation data. The fiber orientation predictions show very good agreement with the experimental data.

carbon fiber↗
DOE OSTI2018

Layer-by-Layer Synthesis of Thick Mesoporous TiO 2 Films with Vertically Oriented Accessible Nanopores and Their Application for Lithium-Ion Battery Negative Electrodes

TiO 2 films of varying thicknesses (up to ≈1.0 µm) with vertically oriented, accessible 7–9 nm nanopores are synthesized using an evaporation-induced self-assembly layer-by-layer technique. The hypothesis behind the approach is that epitaxial alignment of hydrophobic blocks of surfactant templates induces a consistent, accessible mesophase orientation across a multilayer film, ultimately leading to continuous, vertically aligned pore channels. Characterization using grazing incidence X-ray scattering, scanning electron microscopy, and impedance spectroscopy indicates that the pores are oriented vertically even in relatively thick films (up to 1 µm). These films contain a combination of amorphous and nanocrystalline anatase titania of value for electrochemical energy storage. When applied as negative electrodes in lithium-ion batteries, a capacity of 254 mAh g -1 is obtained after 200 cycles for a single-layer TiO 2 film prepared on modified substrate, higher than on unmodified substrate or nonporous TiO 2 film, due to the high accessibility of the vertically oriented channels in the films. Thicker films on modified substrate have increased absolute capacity because of higher mass loading but a reduced specific capacity because of transport limitations. These results suggest that the multilayer epitaxial approach is a viable way to prepare high capacity TiO 2 films with vertically oriented continuous nanopores.

25 ENERGY STORAGE↗
DOE OSTI2023

Face‐on Orientation Matches Vertical Organic Electrochemical Transistors for High Transconductance and Superior Non‐Volatility

Abstract The recently developed vertical structure of organic electrochemical transistors (OECTs) can integrate volatile and non‐volatile functions into one reconfigurable device, making it highly promising. However, comparing with the conventional planar OECT (c‐OECT), the understanding of vertical OECT (v‐OECT) working principles and device engineering strategies is still lacking, impeding rational optimization. Since a major difference between c‐ and v‐OECTs is their charge transport directionality, which is highly influenced by crystallite orientations, the orientation–device structure match thus becomes an important yet outstanding topic for OECTs. Herein, using ann‐type small molecule IDIC‐MEG, investigate how much impact such match can have on OECT performance. The IDIC‐MEG c‐OECT fails to work due to the seriously hindered in‐plane electron transport by face‐on orientation. Surprisingly, simply changing the device structure from planar to vertical allows the resultant v‐OECT to exhibit the highest reported transconductance (46.3 mS) among all small‐molecule OECTs, thanks to the match between face‐on orientation and the vertical structure. Such match also leads to excellent non‐volatility, including highly predictable programmability and good operational stability. This work, for the first time, explicitly demonstrates the significance of orientation–device structure match for OECT optimization, establishing new guidelines for achieving high‐performance volatile and non‐volatile OECTs.

Chemistry↗
DOE OSTI2020

Crystallographic orientation and spatially resolved damage in a dispersion-hardened Al alloy

The in-situ neutron diffraction technique, in combination with both the full-field crystal elasto-viscoplastic finite element model and microstructural characterization, was used to study the deformation-induced damage anisotropy in a commercial Al alloy, subjected to uniaxial tensile and cyclic loading. The simulations capture well the crystallographic-orientation-dependent lattice strain behavior. The hard grains, e.g. those orientated with the <111> and <422> orientations parallel with the uniaxial loading direction (LD), feature large Taylor factors and seem more prone to form damage-related band structures. Their effective elastic moduli decrease with the accumulation of damage, which are different from the soft grains orientated with the <200> orientation along the LD. Correlation between the distribution of voids and that of the residual lattice strain developed after failure may exist. The maximum tensile type residual lattice strain observed after failure may be resulted from the band structure formed in the hardest <111> grains. It was revealed that the band structure triggered by the hard particles could be one of sources of damage. In addition, while the specimen was obviously damaged, a fast stress relief was evidenced after unloading from the tension, especially at the beginning of unloading. Our present investigations provide a novel method for exploring the damage mechanisms of polycrystalline materials during plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Lipid composition can determine membrane protein orientation during reconstitution into proteoliposomes

Artificial membrane systems allow researchers to study the structure and function of membrane proteins in a matrix that approximates their natural environment and to integrate these proteins in ex vivo devices such as electronic biosensors, thin-film protein arrays, or biofuel cells. Given that most membrane proteins have vectorial functions, both functional studies and applications require effective control over protein orientation within a lipid bilayer. In this work, we explored the role of the bilayer surface charge in determining transmembrane protein orientation and functionality during formation of proteoliposomes. We reconstituted a model vectorial ion pump, proteorhodopsin, in liposomes of opposite charges and varying charge densities and determined the resultant protein orientation. Antibody-binding assay and proteolysis of proteoliposomes showed physical evidence of preferential orientation, and functional assays verified the vectorial nature of ion transport in this system. Our results indicate that the manipulation of lipid composition can indeed control orientation of an asymmetrically charged membrane protein, proteorhodopsin, in liposomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Influence of flowability, casting time and formwork geometry on fiber orientation and mechanical properties of UHPFRC

In this study, fiber orientation in ultra-high-performance fiber-reinforced-concrete (UHPFRC) with different formwork geometry was evaluated using visualization model concrete and via analysis involving 3D visualization based on X-ray computed tomography (CT). Differences in fiber orientation in the height direction were first reviewed. Furthermore, the influence of flowability and casting time on the fiber orientation and mechanical properties of UHPFRC were examined. The results indicated that flowability dictates eventual fiber orientation in parts close to the surfaces of formwork. The use of UHPFRC with superior flowability results in more fibers being oriented parallel to the longitudinal direction of slabs in comparison to UHPFRC with inferior flowability. It was also found that flowability and casting time can have strong influences on the mechanical properties of UHPFRC. Residual flexural strength after initial cracking exhibited perfect linear dependence on the effective number of fibers at fracture planes.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Block-oriented modeling of superstructure optimization problems

We present a novel software framework for modeling large-scale engineered systems as mathematical optimization problems. A key motivating feature in such systems is their hierarchical, highly structured topology. Existing mathematical optimization modeling environments do not facilitate the natural expression and manipulation of hierarchically structured systems. Rather, the modeler is forced to "flatten" the system description, hiding structure that may be exploited by solvers, and obfuscating the system that the modeling environment is attempting to represent. To correct this deficiency, we propose a Python-based "block-oriented" modeling approach for representing the discrete components within the system. Our approach is an extension of the Pyomo library for specifying mathematical optimization problems. Through the use of a modeling components library, the block-oriented approach facilitates a clean separation of system superstructure from the details of individual components. This approach also naturally lends itself to expressing design and operational decisions as disjunctive expressions over the component blocks. By expressing a mathematical optimization problem in a block-oriented manner, inherent structure (e.g., multiple scenarios) is preserved for potential exploitation by solvers. In particular, we show that block-structured mathematical optimization problems can be straightforwardly manipulated by decomposition-based multi-scenario algorithmic strategies, specifically in the context of the PySP stochastic programming library. We illustrate our block-oriented modeling approach using a case study drawn from the electricity grid operations domain: unit commitment with transmission switching and N - 1 reliability constraints. Finally, we demonstrate that the overhead associated with block-oriented modeling only minimally increases model instantiation times, and need not adversely impact solver behavior. (C) 2013 Elsevier Ltd. All rights reserved.

Friedman, Z↗
DOE OSTI2019

An analysis of (the lack of) slip transfer between near-cube oriented grains in pure Al

Slip transfer across grain boundaries was studied in annealed polycrystalline Al foils deformed in uniaxial tension by means of the analysis of the slip traces on the specimen surface. Grain orientations and selected grain boundary misorientations were measured on both surfaces of the sample using electron back-scattered diffraction mapping. Most of the grains were within 15° of a cube orientation and approximately half of the grains percolated through the specimen thickness. The Luster-Morris m ' parameter (that can be computed from the surface grain orientation) was used to assess the likelihood of slip transfer across boundaries. It was found that transfer across grain boundaries was rare in near-cube oriented grains, and consistently convincing evidence was only found when m ' > 0.97, which corresponds to low-angle boundaries with <15° misorientation. This behaviour was explained by the presence of many active slip slips in near-cube oriented grains that favor self-accommodation of the grain shape to the evolving boundary conditions imposed by neighboring grains instead of promoting slip transfer across the boundary. Finally, these results indicate that the alignment between slip planes and slip directions across the boundary is not the only important metric to determine the threshold for slip transfer, as the particular details of deformation in each grain (such as the number of available slip systems) also must be considered.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The inhibiting effect of dislocation helices on the stress-induced orientation of S' precipitates in Al–Cu–Mg alloy

The phenomenon of restrained stress-induced preferential orientation of S′ precipitates is investigated using a single-crystal of Al–1.23Cu–0.43 Mg alloy. Al–1.23Cu–0.43 Mg single-crystal specimens are subjected to stress aging, and the microstructure is analyzed by transmission electron microscopy (TEM). It is found that the stress-induced preferential orientation of S′ precipitates is restrained owing to the dislocations produced by a higher stress. The effect of dislocations on the oriented precipitates depends on the total length of the intersection lines for precipitate habit planes and dislocation glide planes. This investigation not only provides important insight into solving the anisotropy problem attributed to precipitation strengthening, but also offers a benchmark for choosing the appropriate stress range in manufacturing of Al–Cu–Mg alloys. - Highlights: • Single crystals of an Al–Cu–Mg alloy were prepared for the investigations. • A phenomenon of restrained stress-induced preferential orientation of S′ precipitates was found. • The influence of dislocation helices on precipitation during stress-aging was studied. • Difference of orientation degree of S′ precipitates and θ′ precipitates was explained. • A basis for choosing the appropriate stress range in manufacturing of Al–Cu–Mg alloys is provided.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Hierarchical ZnO Nanowire Growth with Tunable Orientations on Versatile Substrates Using Atomic Layer Deposition Seeding

The ability to synthesize semiconductor nanowires with deterministic and tunable control of orientation and morphology on a wide range of substrates, while high precision and repeatability are maintained, is a challenge currently faced for the development of many nanoscale material systems. Here we show that atomic layer deposition (ALD) presents a reliable method of surface and interfacial modification to guide nanowire orientation on a variety of substrate materials and geometries, including high-aspect-ratio, three-dimensional templates. We demonstrate control of the orientation and geometric properties of hydrothermally grown single crystalline ZnO nanowires via the deposition of a ZnO seed layer by ALD. The crystallographic texture and roughness of the seed layer result in tunable preferred nanowire orientations and densities for identical hydrothermal growth conditions. The structural and chemical relationship between the ALD layers and nanowires was investigated with synchrotron X-ray diffraction, high-resolution transmission electron microscopy, and X-ray photoelectron spectroscopy to elucidate the underlying mechanisms of orientation and morphology control. The resulting control parameters were utilized to produce hierarchical nanostructures with tunable properties on a wide range of substrates, including vertical micropillars, paper fibers, porous polymer membranes, and biological substrates. This illustrates the power of ALD for interfacial engineering of heterogeneous material systems at the nanoscale, to provide a highly controlled and scalable seeding method for bottom-up synthesis of integrated nanosystems.

ALD↗
DOE OSTI2026

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame

Electric-field-assisted chemistry has attracted much attention in recent years, particularly in the context of oriented external electric fields for controlling molecular structure and reactivity. Such fields have been explored in a wide range of applications, including switching materials, nanoparticles, controllable catalysts, medicines, and clinical therapies. However, the determination of fixed fields in the laboratory frame becomes ineffective for flexible molecules, as conformational changes can significantly alter the relative orientation between the applied field and molecular structure. In this work, we propose two molecular reference frames─the principal axis frame and the local reference frame─to define oriented electric fields within the molecular framework. These coordinate systems powerfully eliminate ambiguities in the relative orientation between the applied field and the molecule. Analytic nuclear gradients in the presence of external electric fields are derived and implemented, with an initial application to field-dependent geometry optimizations of cis - and trans -formanilide. Analysis of the resulting field-induced equilibrium structures reveals distinct structural responses, validating the accuracy and robustness of the proposed formalism. The analytic gradient framework enables systematic investigations of molecular properties and reactivity under arbitrarily oriented electric fields, opening new opportunities for computational modeling and rational design in electric-field-controlled chemistry.

electric fields↗
DOE OSTI2019

Gauging Molecular Orientation through Time Domain Simulations of Surface-Enhanced Raman Scattering

Molecular re-orientation dynamics modulate the physical and chemical properties of molecules at interfaces. This is particularly the case for organic molecules interacting with metallic surfaces - structural motifs of current interest to ultrasensitive chemical/biological detection/imaging. In this context, surface-enhanced Raman scattering (SERS) can be used to gauge the orientation of molecules in the immediate vicinity of plasmonic metals. Herein, we analyze SERS spectra of two aromatic thiols (4-mercaptobenzonitrile and thiophenol) chemisorbed onto silver substrates using ab initio molecular dynamics (AIMD)-based Raman spectral simulations that account for the optical response of molecules in the bulk and oriented molecules at the surface. Through a comparison with prior works aimed at gauging the orientation of our two model systems on metallic substrates, we describe the advantages and discuss the limitations of our described models and approach to gauging the orientation of molecules on metals through time-domain simulations of their SERS signatures.

Apra, Edoardo↗
DOE OSTI2022

Ion Pairing and Molecular Orientation at Liquid/Liquid Interfaces: Self-Assembly and Function

We report that molecular orientation plays a pivotal role in defining the functionality and chemistry of interfaces, yet accurate measurements probing this important feature are few, due, in part, to technical and analytical limitations in extracting information from molecular monolayers. For example, buried liquid/liquid interfaces, where a complex and poorly understood balance of inter- and intramolecular interactions impart structural constraints that facilitate the formation of supramolecular assemblies capable of new functions, are difficult to probe experimentally. Here, we use vibrational sum-frequency generation spectroscopy, numerical polarization analysis, and atomistic molecular dynamics simulations to probe molecular orientations at buried oil/aqueous interfaces decorated with amphiphilic oligomers. We show that the orientation of self-assembled oligomers changes upon the addition of salts in the aqueous phase. The evolution of these structures can be described by competitive ion effects in the aqueous phase altering the orientations of the tails extending into the oil phase. These specific anionic effects occur via interfacial ion pairing and associated changes in interfacial solvation and hydrogen-bonding networks. These findings provide more quantitative insight into orientational changes encountered during self-assembly and pave the way for the design of functional interfaces for chemical separations, neuromorphic computing applications, and related biomimetic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spin Dynamics of Quintet and Triplet States Resulting from Singlet Fission in Oriented Terrylenediimide and Quaterrylenediimide Films

Singlet fission in organic semiconductors provides an important opportunity to study high-spin states in electronically coupled chromophores. Photoexcitation of oriented, crystalline films of N,N-bis(pentadec-8-yl)terrylene-3,4:11,12-bis(dicarboximide) (TDI) and N,N-bis (pentadec-8-yl)quaterrylene-3,4:13,14-bis(dicarboximide) (QDI) result in the formation of the correlated triplet pair quintet state, 5 (T 1 T 1 ) and its subsequent dissociation into two triplet (T-1) excitons. Time-resolved electron paramagnetic resonance (TREPR) spectroscopy and X-ray crystallography are used to show that the orientation dependence of 5 (T 1 T 1 ) spin dynamics is retained as it dissociates into two T 1 excitons, while such information is lost in a randomly oriented sample. In addition, the spin dynamics depend on how the molecules are oriented relative to the external applied magnetic field. Dissociation of 5 (T 1 T 1 ) to form two T 1 excitons is more efficient in TDI and leads to a longer T-1 lifetime than in QDI, making TDI a more viable candidate for photovoltaic applications. Since QDI readily forms a highly oriented film, and the lifetime of its 5 (T 1 T 1 ) state is longer than that of TDI, it may be a good candidate for quantum information science applications that require the generation of a quantum- entangled, four-spin state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene

All-atom molecular dynamics (MD) simulations were used to study shock wave loading in oriented single crystals of the highly anisotropic triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). The crystal structure consists of planar hydrogen-bonded sheets of individually planar TATB molecules that stack into graphitic-like layers. Shocks were studied for seven systematically prepared crystal orientations with limiting cases that correspond to shock propagation exactly perpendicular and exactly parallel to the graphitic-like layers. The simulations were performed for initially defect-free crystals using a reverse-ballistic configuration that generates explicit, supported shocks. Final longitudinal stress components are between ≈8.5 and ≈10.5 GPa for the 1.0 km s –1 impact speed studied. Orientation-dependent properties are reported including shock speeds, stresses, temperatures, compression ratios, and local material strain rates. Spatiotemporal maps of the temperature, stress tensor, material flow, and molecular orientations reveal complicated processes that arise for specific shock directions. Furthermore, the results indicate that TATB shock response is highly sensitive to crystal orientation, with significant qualitative differences for the time evolution of the stress tensor and temperature, elastic/inelastic compression response, defect formation and growth, critical von Mises stress, and strain rates during shock rise that span nearly an order of magnitude. A variety of inelastic deformation mechanisms are identified, ranging from crumpling of graphitic-like layers to dislocation-mediated plasticity to intense shear strain localization. To our knowledge, these are the first systematic MD simulations and analysis of explicit shock wave propagation along nontrivial crystal directions in a triclinic molecular crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Formation of Vertically Oriented Channels during Calcination of Surfactant-Templated Titania-Doped Mesoporous Silica Thin Films

Here, the mesoporous structure development during calcination of titania-doped mesoporous silica thin films is characterized by in situ grazing-incidence small angle x-ray scattering (GISAXS). Varying amounts of titania (≤ 6 mol%) are incorporated in cetyltrimethylammonium bromide (CTAB) templated film by two methods in this study: dispersion of titania in the silica matrix, and fixing titania at the pore surface by complexation of the titania precursor with a sugar-based co-surfactant, dodecyl maltoside (C 12 G 2 ). Before calcination, films templated with only CTAB display a mesoporous structure with a mixture of in-plane 2D hexagonal and randomly oriented porous structure, while C 12 G 2 -complexed film possessed randomly oriented mesostructure only. Both methods yield a final structure of hexagonal close-packed pores orthogonally oriented to the substrate after calcination at 500 °C. This is attributed to weak Si-O-Ti bonds which allow sintering to occur at 500 °C, combined with unidirectional thermal contraction of the film in the vertical direction. Anisotropic stress and annealing of the films allows the randomly oriented pores to merge vertically and form channels with pore diameter of 2.3 ± 0.3 nm. Titania doping greater than 1% is required for this transformation in films with no C 12 G 2 surfactant used while the transformation was observed for films with C 12 G 2 complexation even at low (0.005%) titania doping, perhaps accentuated by orientational disorder introduced by the sugar surfactant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Orientation Control of Interfacial Magnetism at La 0.67 Sr 0.33 MnO 3 /SrTiO 3 Interfaces

Understanding the magnetism at the interface between a ferromagnet and an insulator is essential because the commonly posited magnetic “dead” layer close to an interface can be problematic in magnetic tunnel junctions. Previously, degradation of the magnetic interface was attributed to charge discontinuity across the interface. In this paper, the interfacial magnetism was investigated using three identically prepared La 0.67 Sr 0.33 MnO 3 (LSMO) thin films grown on different oriented SrTiO 3 (STO) substrates by polarized neutron reflectometry. In all cases the magnetization at the LSMO/STO interface is larger than the film bulk. We show that the interfacial magnetization is largest across the LSMO/STO interfaces with (001) and (111) orientations, which have the largest net charge discontinuities across the interfaces. In contrast, the magnetization of LSMO/STO across the (110) interface, the orientation with no net charge discontinuity, is the smallest of the three orientations. We show that a magnetically degraded interface is not intrinsic to LSMO/STO heterostructures. Finally, the approach to use different crystallographic orientations provides a means to investigate the influence of charge discontinuity on the interfacial magnetization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Polarized X-ray scattering measures molecular orientation in polymer-grafted nanoparticles

Polymer chains are attached to nanoparticle surfaces for many purposes, including altering solubility, influencing aggregation, dispersion, and even tailoring immune responses in drug delivery. The most unique structural motif of polymer-grafted nanoparticles (PGNs) is the high-density region in the corona where polymer chains are stretched under significant confinement, but orientation of these chains has never been measured because conventional nanoscale-resolved measurements lack sensitivity to polymer orientation in amorphous regions. Here, we directly measure local chain orientation in polystyrene grafted gold nanoparticles using polarized resonant soft X-ray scattering (P-RSoXS). Using a computational scattering pattern simulation approach, we measure the thickness of the anisotropic region of the corona and extent of chain orientation within it. These results demonstrate the power of P-RSoXS to discover and quantify orientational aspects of structure in amorphous soft materials and provide a framework for applying this emerging technique to more complex, chemically heterogeneous systems in the future.

77 NANOSCIENCE AND NANOTECHNOLOGY↗