Search NASA⌕ Search

SEARCH · Search NASA

Results for “Property optimization”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Influence of side chain isomerism on the rigidity of poly(3-alkylthiophenes) in solutions revealed by neutron scattering

Here, using small-angle neutron scattering, we conducted a detailed conformational study of poly(3-alkylthiophene) solutions in deuterated dichlorobenzene. The focus was placed on addressing the influence of the spatial arrangement of side chain constituents on backbone conformation. We demonstrate that by introducing a branch point in the side chain, side chain steric interactions may promote torsional motion between backbone units, resulting in greater chain flexibility. Our findings highlight the key role of topological isomerism in determining the chain rigidity and throw new light on the debate about the effective approaches for optimizing the electronic properties of conducting polymers via side chain engineering.

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

Visualizing percolation and ion transport in hybrid solid electrolytes for Li–metal batteries

Hybrid solid electrolytes are composed of organic (polymer) and inorganic (ceramic) ion conducting materials, and are promising options for large-scale production of solid state lithium–metal batteries. Hybrid solid electrolytes containing 15 vol% Al-LLZO demonstrate optimal ionic conductivity properties. Ionic conductivity is shown to decrease at high inorganic loadings. This optimum is most obvious above the melting temperature of polyethylene oxide where the polymer is amorphous. Structural analysis using synchrotron nanotomography reveals that the inorganic particles are highly aggregated. The aggregation size grows with inorganic content and the largest percolating clusters measured for 5 vol%, 15 vol% and 50 vol% were ~12 μm 3 , 206 μm 3 , and 324 μm 3 , respectively. Enhanced transport in hybrid electrolytes is shown to be due to polymer|particle (Al-LLZO) interactions and ionic conductivity is directly related to the accessible surface area of the inorganic particles within the electrolyte. Finally, ordered and well-dispersed structures are ideal for next generation hybrid solid electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2014

Effect of embedded metal nanocrystals on the resistive switching characteristics in NiN-based resistive random access memory cells

The metal nanocrystals (NCs) embedded-NiN-based resistive random access memory cells are demonstrated using several metal NCs (i.e., Pt, Ni, and Ti) with different physical parameters in order to investigate the metal NC's dependence on resistive switching (RS) characteristics. First, depending on the electronegativity of metal, the size of metal NCs is determined and this affects the operating current of memory cells. If metal NCs with high electronegativity are incorporated, the size of the NCs is reduced; hence, the operating current is reduced owing to the reduced density of the electric field around the metal NCs. Second, the potential wells are formed by the difference of work function between the metal NCs and active layer, and the barrier height of the potential wells affects the level of operating voltage as well as the conduction mechanism of metal NCs embedded memory cells. Therefore, by understanding these correlations between the active layer and embedded metal NCs, we can optimize the RS properties of metal NCs embedded memory cells as well as predict their conduction mechanisms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Site occupancy and cation binding states in reduced polycrystalline Sr{sub x}Ba{sub 1−x}Nb{sub 2}O{sub 6}

Site occupancy and cation binding states in the proposed thermoelectric n-type oxide Sr{sub x}Ba{sub 1−x}Nb{sub 2}O{sub 6} (SBN100x) were investigated using X-ray photoelectron spectroscopy (XPS). Sr 3d XPS spectra from unreduced polycrystalline SBN100x with various compositions contained two distinct spin-orbit doublets corresponding to Sr occupying either A1 or A2 positions in the SBN lattice; the higher binding energy state was associated with Sr ions at A2 sites, presumably due to their increased coordination over Sr at A1 sites. To gain insight into optimizing the thermoelectric properties of reduced SBN, sintered SBN50 specimens were reduced in Ar/H{sub 2} or N{sub 2}/H{sub 2} ambient. A decrease in the average Nb valence was observed in Nb 3d photoemission through the growth of low-binding energy components after reduction in either environment; evidence of surface NbN formation was apparent with longer reducing times in N{sub 2}/H{sub 2}. Both the single-component Ba 3d emission and the A2 component of the Sr 3d spectra show shifting to lower binding energy as the reduction time is increased, supporting the hypothesis of preferential oxygen vacancy formation adjacent to A2 sites. X-ray diffraction patterns revealed the formation of NbO{sub 2} in both reducing environments; in the case of extended reduction in N{sub 2}/H{sub 2}, NbO{sub 2} is gradually converted to NbN phases. Given the known properties of metallic NbN and semiconducting NbO{sub 2}, the findings obtained here may be used to maximize the thermoelectric performance of SBN via the fabrication of composite structures containing both NbO{sub 2} and NbN.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electrically tuned photoluminescence in large pitch cholesteric liquid crystal

Cholesteric liquid crystals are known as 1-D photonic band gap materials due to their periodic helical supramolecular structure and larger birefringence. Depending upon the helical twisted pitch length, they give the characteristic contrast due to selective Bragg reflections when viewed through the polarizing optical microscope and hence affect the electro-optic properties. So the optimization of chiral dopant concentration in nematic liquid crystal leads to control the transmission of polarized light through the microscope. Hence transmission based polarizing optical microscope is used for the characterization of helical pitch length in the optical texture. The unwinding of helical pitch was observed with the application of electric field which affects the intensity of photoluminescence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optimization of synthesis protocols to control the nanostructure and the morphology of metal oxide thin films for memristive applications

We propose a multi-technique approach based on in-vacuum synthesis of metal oxides to optimize the memristive properties of devices that use a metal oxide thin film as insulating layer. Pulsed Microplasma Cluster Source (PMCS) is based on supersonic beams seeded by clusters of the metal oxide. Nanocrystalline TiO{sub 2} thin films can be grown at room temperature, controlling the oxide stoichiometry from titanium metal up to a significant oxygen excess. Pulsed Electron beam Deposition (PED) is suitable to grow crystalline thin films on large areas, a step towards producing device arrays with controlled morphology and stoichiometry. Atomic Layer Deposition (ALD) is a powerful technique to grow materials layer-by-layer, finely controlling the chemical and structural properties of the film up to thickness of 50-80 nm. We will present a few examples of metal-insulator-metal structures showing a pinched hysteresis loop in their current-voltage characteristic. The structure, stoichiometry and morphology of the metal oxide layer, either aluminum oxide or titanium dioxide, is investigated by means of scanning electron microscopy (SEM) and by Raman scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Water-processed carbon nanotube/graphene hybrids with enhanced field emission properties

Integrating carbon nanotubes (CNTs) and graphene into hybrid structures provides a novel approach to three dimensional (3D) materials with advantageous properties. Here we present a water-processing method to create integrated CNT/graphene hybrids and test their field emission properties. With an optimized mass ratio of CNTs to graphene, the hybrid shows a significantly enhanced field emission performance, such as turn-on electric field of 0.79 V/μm, threshold electric field of 1.05 V/μm, maximum current density of 0.1 mA/cm{sup 2}, and field enhancement factor of ∼1.3 × 10{sup 4}. The optimized mass ratio for field emission emphasizes the importance of both CNTs and graphene in the hybrid. We also hypothesize a possible mechanism for this enhanced field emission performance from the CNT/graphene hybrid. During the solution treatment, graphene oxide behaves as surfactant sheets for CNTs to form a well dispersed solution, which leads to a better organized 3D structure with more conducting channels for electron transport.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Inorganic/organic nanocomposites: Reaching a high filler content without increasing viscosity using core-shell structured nanoparticles

Extensive research is being conducted on the development of inorganic/organic nanocomposites for a wide variety of applications in microelectronics, biotechnologies, photonics, adhesives, or optical coatings. High filler contents are usually required to fully optimize the nanocomposites properties. However, numerous studies demonstrated that traditional composite viscosity increases with increasing the filler concentration reducing therefore significantly the material processability. In this work, we synthesized inorganic/organic core-shell nanocomposites with different shell thicknesses. By reducing the shell thickness while maintaining a constant core size, the nanoparticle molecular mass decreases but the nanocomposite filler fraction is correlatively increased. We performed viscosity measurements, which clearly highlighted that intrinsic viscosity of hybrid nanoparticles decreases as the molecular mass decreases, and thus, as the filler fraction increases, as opposed to Einstein predictions about the viscosity of traditional inorganic/polymer two-phase mixtures. This exceptional behavior, modeled by Mark-Houwink-Sakurada equation, proves to be a significant breakthrough for the development of industrializable nanocomposites with high filler contents.

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

Transport properties of topologically non-trivial bismuth tellurobromides Bi n TeBr

Temperature-dependent transport properties of the recently discovered layered bismuth-rich tellurobromides Bi n TeBr (n=2, 3) are explored for the first time. Dense homogeneous polycrystalline specimens prepared for different electrical and thermal measurements were synthesized by a ball milling-based process. While the calculated electronic structure classifies B i2 TeBr as a semimetal with a small electron pocket, its transport properties demonstrate a semiconductorlike behavior. Additional bismuth bilayers in the Bi 3 TeBr crystal structure strengthens the interlayer chemical bonding thus leading to metallic conduction. The thermal conductivity of the semiconducting compositions is low, and the electrical properties are sensitive to doping with a factor of four reduction in resistivity observed at room temperature for only 3% Pb doping. Investigation of the thermoelectric properties suggests that optimization for thermoelectrics may depend on particular elemental substitution. The findings introduced are intended to expand on the research into tellurohalides in order to further advance the fundamental investigation of these materials, as well as investigate their potential for thermoelectric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Featureless adaptive optimization accelerates functional electronic materials design

Electronic materials that exhibit phase transitions between metastable states (e.g., metal-insulator transition materials with abrupt electrical resistivity transformations) are challenging to decode. For these materials, conventional machine learning methods display limited predictive capability due to data scarcity and the absence of features that impede model training. In this article, we demonstrate a discovery strategy based on multi-objective Bayesian optimization to directly circumvent these bottlenecks by utilizing latent variable Gaussian processes combined with high-fidelity electronic structure calculations for validation in the chalcogenide lacunar spinel family. We directly and simultaneously learn phase stability and bandgap tunability from chemical composition alone to efficiently discover all superior compositions on the design Pareto front. Previously unidentified electronic transitions also emerge from our featureless adaptive optimization engine. Our methodology readily generalizes to optimization of multiple properties, enabling co-design of complex multifunctional materials, especially where prior data is sparse.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Explosively driven Richtmyer–Meshkov instability jet suppression and enhancement via coupling machine learning and additive manufacturing

The ability to control the behavior of fluid instabilities at material interfaces, such as the shock-driven Richtmyer–Meshkov instability, is a grand technological challenge with a broad number of applications ranging from inertial confinement fusion experiments to explosively driven shaped charges. In this work, we use a linear-geometry shaped charge as a means of studying methods for controlling material jetting that results from the Richtmyer–Meshkov instability. A shaped charge produces a high-velocity jet by focusing the energy from the detonation of high explosives. The interaction of the resulting detonation wave with a hollowed cavity lined with a thin metal layer produces the unstable jetting effect. By modifying the characteristics of the detonation wave prior to striking the lined cavity, the kinetic energy of the jet can be enhanced or reduced. Modifying the geometry of the liner material can also be used to alter jetting properties. We apply optimization methods to investigate several design parameterizations for both enhancing or suppressing the shaped-charge jet. This is accomplished using 2D and 3D hydrodynamic simulations to investigate the design space that we consider. We also apply new additive manufacturing methods for producing the shaped-charge assemblies, which allow for the experimental testing of complicated design geometries obtained through computational optimization. We present a direct comparison of our optimized designs with experimental results carried out at the High Explosives Application Facility at Lawrence Livermore National Laboratory.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Interleukin-2 superkines by computational design

Significance While computational engineering of therapeutic proteins is a desirable goal, in practice the optimization of protein–protein interactions requires substantial experimental intervention. We present here a computational approach that focuses on stabilizing core protein structures rather than engineering the protein–protein interface. Using this approach, we designed thermostabilized interleukin-2 (IL-2) variants that bind tightly to their receptor without experimental optimization, mimicking the properties of the yeast-display engineered IL-2 variant “super-2.” Our results suggest that structure-guided stabilization may be a general method for in silico affinity maturation of protein–protein interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Modeling of interdendritic porosity defects in an integrated computational materials engineering approach for metal casting

Modeling and simulation of multiphysical phenomena needs to be considered in the design and optimization of mechanical properties of cast components in order to accelerate the introduction of new cast alloys. The data on casting defects, including microstructure features, is crucial for evaluating the final performance-related properties of the component. Here in this paper, the required models for the prediction of interdendritic casting defects, such as microporosity and hot tears, are reviewed. The data on calculated solidification shrinkage is presented and its effects on microporosity levels discussed. Numerical simulation results for microporosity are presented for A356, 356 and 319 aluminum alloys using ProCAST TM software. The calculated pressure drop of the interdendritic liquid was observed to be quite significant and the regions of high-pressure drop can be used as an indicator of the severity of interdendritic microporosity defects.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Realizing tunable Fermi level in SnTe by defect control

The tuning of the Fermi level in tin telluride, a topological crystalline insulator, is essential for accessing its unique surface states and optimizing its electronic properties for applications such as spintronics and quantum computing. In this study, we demonstrate that the Fermi level in tin telluride can be effectively modulated by controlling the tin concentration during chemical vapor deposition synthesis. By introducing tin-rich conditions, we observed a blue shift in the x-ray photoelectron spectroscopy core-level peaks of both tin and tellurium, indicating an upward shift in the Fermi level. Further, this shift is corroborated by a decrease in work function values measured via ultraviolet photoelectron spectroscopy, confirming the suppression of Sn vacancies. Our findings provide a low-cost, scalable method to achieve tunable Fermi levels in tin telluride, offering a significant advancement in the development of materials with tailored electronic properties for next-generation technological applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Amide linkages mimic phosphates in RNA interactions with proteins and are well tolerated in the guide strand of short interfering RNAs

While the use of RNA interference (RNAi) in molecular biology and functional genomics is a well-established technology, in vivo applications of synthetic short interfering RNAs (siRNAs) require chemical modifications. We recently found that amides as non-ionic replacements for phosphodiesters may be useful modifications for optimization of siRNAs. Herein, we report a comprehensive study of systematic replacement of a single phosphate with an amide linkage throughout the guide strand of siRNAs. The results show that amides are surprisingly well tolerated in the seed and central regions of the guide strand and increase the silencing activity when placed between nucleosides 10 and 12, at the catalytic site of Argonaute. A potential explanation is provided by the first crystal structure of an amide-modified RNA–DNA with Bacillus halodurans RNase H1. The structure reveals how small changes in both RNA and protein conformation allow the amide to establish hydrogen bonding interactions with the protein. Molecular dynamics simulations suggest that these alternative binding modes may compensate for interactions lost due to the absence of a phosphodiester moiety. Our results suggest that an amide can mimic important hydrogen bonding interactions with proteins required for RNAi activity and may be a promising modification for optimization of biological properties of siRNAs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Protective effects of nonionic tri-block copolymers on bile acid-mediated epithelial barrier disruption.

Translocation of bacteria and other luminal factors from the intestine following surgical injury can be a major driver of critical illness. Bile acids have been shown to play a key role in the loss of intestinal epithelial barrier function during states of host stress. Experiments to study the ability of nonionic block copolymers to abrogate barrier failure in response to bile acid exposure are described. In vitro experiments were performed with the bile salt sodium deoxycholate on Caco-2 enterocyte monolayers using transepithelial electrical resistance to assay barrier function. A bisphenol A coupled triblock polyethylene glycol (PEG), PEG 15-20, was shown to prevent sodium deoxycholate-induced barrier failure. Enzyme-linked immunosorbent assay, lactate dehydrogenase, and caspase 3-based cell death detection assays demonstrated that bile acid-induced apoptosis and necrosis were prevented with PEG 15-20. Immunofluorescence microscopic visualization of the tight junctional protein zonula occludens 1 (ZO-1) demonstrated that PEG 15-20 prevented significant changes in tight junction organization induced by bile acid exposure. Preliminary transepithelial electrical resistance-based studies examining structure-function correlates of polymer protection against bile acid damage were performed with a small library of PEG-based copolymers. Polymer properties associated with optimal protection against bile acid-induced barrier disruption were PEG-based compounds with a molecular weight greater than 10 kd and amphiphilicity. The data demonstrate that PEG-based copolymer architecture is an important determinant that confers protection against bile acid injury of intestinal epithelia.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Critical-Element-Free Permanent-Magnet Materials Based on Ce 2 Fe 14 B

Developing a critical-element-free low-cost permanent magnet is an urgent necessity in view of rapidly developing technologies and the associated huge market demand for Nd 2 Fe 14 B-based magnets. Here, inspired by the abundant and low-cost nature of Ce and these high-performance Nd 2 Fe 14 B permanent magnets, we explore whether it is in fact possible to attain a useful performance in alloys based on the sister material Ce 2 Fe 14 B, employing both experimental and theoretical efforts. Experimentally, we study Ce 2 Fe 14 B with Co, La, and Zr substitutions. The Zr substitution is explored in view of Zr’s frequent role in enhancing magnetic anisotropy in permanent magnets, while the Co and La substitutions serve to remedy the too-low Curie point of 433 K in the base alloy. While we find no Zr-related anisotropy enhancement either experimentally or theoretically, the cosubstitution of La and Co indeed improves the Curie temperature as well as the magnetization, M s , with a potential energy product as high as 38 MG Oe. These properties together suggest optimization of the alloy LaCeFe 12.7 Co 1.3 B (with only 7 wt % cobalt) as a critical-element-free permanent magnet. While the substituted elements do not enhance magnetic anisotropy, from theory, we find a substantial increase, to a first anisotropy constant, K1, as high as 4.24 MJ/m 3 , associated with Bi substitution for Ce. In this paper, our experimental and theoretical results demonstrate the great potential of La, Co, and Bi substitutions in developing low-cost and critical-element-free Ce 2 Fe 14 B-based permanent magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ferroelectric switching pathways and domain structure of SrBi 2 ⁢(Ta,Nb) 2 ⁢O 9 from first principles

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi 2 ⁢B 2 ⁢O 9 (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2⁢B2⁢O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi 2 ⁢B 2 ⁢O 9 and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗