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Results for “Enabling Functions”

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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Revealing the working mechanism of a multi-functional block copolymer binder for lithium-sulfur batteries

The lithium-sulfur (Li-S) battery is one of the most promising substitutes for current energy storage systems because of its low cost, high theoretical capacity, and high energy density. However, the high solubility of intermediate products (i.e., lithium polysulfides) and the resultant shuttle effect lead to rapidly fading capacity and a low coulombic efficiency, which hinder the practical application of Li-S batteries. In this study, block copolymers are constructed with both an ethylene oxide unit and a styrene unit and then used as binders for Li-S batteries. Electrochemical performance improvements are attributed to the synergistic effects contributed by the different units of the block copolymer. Here, the ethylene oxide unit traps polysulfide, which bonds strongly with the intermediate lithium polysulfide, and enhances the transport of lithium ions to reach high capacity. Meanwhile, the styrene unit maintains cathode integrity by improving the mechanical properties and elasticity of the constructed block copolymer to accommodate the large volume changes. By enabling multiple functions via different units in the polymer chain, high sulfur utilization is achieved, polysulfide diffusion is confined, and the shuttle effect is suppressed during the cycle life of Li-S batteries, as revealed by operando ultraviolet–visible spectroscopy and S K-edge X-ray absorption spectroscopy.

25 ENERGY STORAGE↗
DOE OSTI2026

Finding the missing pieces: filling gaps that impede the translation of omics data into models

High-throughput omics technologies such as DNA sequencing have made the sequencing and computational assembly of microbial genomes recovered from the environment relatively routine. Computational inference of the protein products encoded by these genomes, and the associated biochemical functions, should enable the accurate prediction and modeling of microbial metabolism, organismal interactions, and ecosystem processes. However, a lack of scalable, probabilistic protein annotation tools limits the full potential of modeling for understanding the metabolism and biogeochemical cycles of microbial communities. Our approach to improve inference of protein annotations and metabolic models relied on learning from and emulating expert manual curation, leveraging software engineering and data science best practices to scale up the throughput and accuracy of annotations and metabolic model construction, building software to objectively evaluate different annotation strategies, and more closely linking the protein annotation and metabolic model inference process. Outcomes of this research include several improved or new computational tools, including DRAM (Distilled and Refined Annotation of Metabolism) for annotating microbial genomes with protein function and metabolic traits, CAMPER (Curated Annotations for Microbial Polyphenol Enzymes and Reactions) for annotating key polyphenol metabolisms, EC-Bench for comprehensive and unbiased benchmarking of annotation tools, and several apps available via the DOE Systems Biology Knowledgebase (KBase) for building genome-scale metabolic models. We demonstrate that these tools allow us to scalably annotate and understand thousands of genomes for microbial communities from a variety of systems and test cases, including rivers, thawing permafrost, and gut microbiomes. All of these computational tools are available as open-source software, with most broadly and easily accessible to the scientific community via KBase apps.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

When a single hole aligns several spins: Double exchange in organic systems

The double exchange is a well-known and technically important phenomenon in solid state physics. Ionizing a system composed of two antiferromagnetically coupled high-spin units, the ground state of which is a singlet state, may actually produce a high-spin ground state. This work illustrates the possible occurrence of such a phenomenon in organic chemistry. The here-considered high-spin units are triangulenes, the ground state of which is a triplet. Bridging two of them through a benzene ring produces a molecular architecture of singlet ground state. A careful exploitation of a series of unrestricted density functional calculations enables one to avoid spin contamination in the treatment of the doublet states and shows that under ionization the system becomes of quartet multiplicity in its ground state. The possibility to align more than three spins from conjugated hydrocarbon polyradicals is explored, considering partially hydrogenated triangulenes. A dramatic example shows that ionization of a singlet ground state molecule may generate a decuplet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Phase transformation of Mg-Fe alloys

An Mg-Fe alloy system prepared through mechanical alloying (MA) was structurally analyzed. MA can produce single-phase bcc alloys using Mg concentrations up to about 15 mol %. Use of conventional average structure analysis and x-ray pair-distribution function method enabled the long-range and short-range order structures of the Mg-Fe alloys to be bridged. The substituted Mg atoms were randomly arranged in the low-Mg composition but started to have an order structure. The partially ordered Mg-Fe alloy undergoes an austenitic (cubic) to martensitic (orthorhombic) phase change, as increasing Mg composition.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Functionalized Carbon Nanotubes

Carbon nanotubes have created a great deal of excitement in the Materials Science community because of their outstanding mechanical, electrical, and thermal properties. Use of carbon nanotubes as reinforcements for polymers could lead to a new class of composite materials with properties, durability, and performance far exceeding that of conventional fiber reinforced composites. Organized arrays of carbon nanotubes, e.g., nanotube monolayers, could find applications as thermal management materials, light emitting devices, and sensor arrays. Carbon nanotubes could also be used as templates upon which nanotubes from other materials could be constructed. Successful use of carbon nanotubes in any of these potential applications requires the ability to control the interactions of nanotubes with each other and with other materials, e.g., a polymer matrix. One approach to achieving this control is to attach certain chemical groups to the ends and/or side-walls of the nanotubes. The nature of these chemical groups can be varied to achieve the desired result, such as better adhesion between the nanotubes and a polymer. Under a joint program between NASA Glenn, Clark Atlanta University, and Rice University researchers are working on developing a chemistry "tool-kit" that will enable the functionalization of carbon nanotubes with a variety of chemical groups. Recent results of this effort will be discussed.

Lebron, Marisabel↗
DOE OSTI2020

Using simultaneous x-ray diffraction and velocity interferometry to determine material strength in shock-compressed diamond

We determine the strength of laser shock-compressed polycrystalline diamond at stresses above the Hugoniot elastic limit using a technique combining x-ray diffraction from the Linac Coherent Light Source with velocity interferometry. X-ray diffraction is used to measure lattice strains, and velocity interferometry is used to infer shock and particle velocities. These measurements, combined with density-dependent elastic constants calculated using density functional theory, enable determination of material strength above the Hugoniot elastic limit. Furthermore, our results indicate that diamond retains approximately 20 GPa of strength at longitudinal stresses of 150–300 GPa under shock compression.

36 MATERIALS SCIENCE↗
NASA NTRS2004

FPGA-Based, Self-Checking, Fault-Tolerant Computers

A proposed computer architecture would exploit the capabilities of commercially available field-programmable gate arrays (FPGAs) to enable computers to detect and recover from bit errors. The main purpose of the proposed architecture is to enable fault-tolerant computing in the presence of single-event upsets (SEUs). [An SEU is a spurious bit flip (also called a soft error) caused by a single impact of ionizing radiation.] The architecture would also enable recovery from some soft errors caused by electrical transients and, to some extent, from intermittent and permanent (hard) errors caused by aging of electronic components. A typical FPGA of the current generation contains one or more complete processor cores, memories, and highspeed serial input/output (I/O) channels, making it possible to shrink a board-level processor node to a single integrated-circuit chip. Custom, highly efficient microcontrollers, general-purpose computers, custom I/O processors, and signal processors can be rapidly and efficiently implemented by use of FPGAs. Unfortunately, FPGAs are susceptible to SEUs. Prior efforts to mitigate the effects of SEUs have yielded solutions that degrade performance of the system and require support from external hardware and software. In comparison with other fault-tolerant- computing architectures (e.g., triple modular redundancy), the proposed architecture could be implemented with less circuitry and lower power demand. Moreover, the fault-tolerant computing functions would require only minimal support from circuitry outside the central processing units (CPUs) of computers, would not require any software support, and would be largely transparent to software and to other computer hardware. There would be two types of modules: a self-checking processor module and a memory system (see figure). The self-checking processor module would be implemented on a single FPGA and would be capable of detecting its own internal errors. It would contain two CPUs executing identical programs in lock step, with comparison of their outputs to detect errors. It would also contain various cache local memory circuits, communication circuits, and configurable special-purpose processors that would use self-checking checkers. (The basic principle of the self-checking checker method is to utilize logic circuitry that generates error signals whenever there is an error in either the checker or the circuit being checked.) The memory system would comprise a main memory and a hardware-controlled check-pointing system (CPS) based on a buffer memory denoted the recovery cache. The main memory would contain random-access memory (RAM) chips and FPGAs that would, in addition to everything else, implement double-error-detecting and single-error-correcting memory functions to enable recovery from single-bit errors.

Some, Raphael↗
DOE OSTI2020

Unusual electrical conductivity driven by localized stoichiometry modification at vertical epitaxial interfaces

Precise control of lattice mismatch accommodation and interfacial cation diffusion is critical to modulate correlated functionalities in epitaxial heterostructures, particularly when the interface composition is positioned near a compositional phase transition boundary. Here we select La 1-x Sr x MnO 3 (LSMO) as a prototype phase transition oxide and establish vertical epitaxial interfaces with NiO for exploring the strong interplay between strain accommodation, stoichiometry modification, and localized electron transport across the interface. It is found that localized stoichiometry modification overcomes the dead layer problem plaguing LSMO and leads to strongly directional conductivity, as manifested by a more than three orders of magnitude difference between out-of-plane and in-plane conductivity. Comprehensive atomic scale structural characterization and transport measurements reveal that this emerging behavior is created by a compositional change produced by preferential cation diffusion that pushes the LSMO phase transition from insulating into metallic within an ultrathin interface region. This study explores the nature of unusual electrical conductivity at vertical epitaxial interfaces and highlights the beneficial role of controllable cation diffusion that enables emerging functionalities for a broad range of potential applications such as memristors, spintronic devices, and novel nanoelectronic devices using strongly correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Multifunctional electrochemical memory stabilized by phase coexistence

Our growing computing needs, especially in applications that heavily rely on artificial intelligence (AI), motivate a search for new components that could substantially augment the performance of general-purpose digital computers. Beyond ON/OFF switching, new components with linear multistate analog resistive tuning, nonlinear volatile switching, spiking, oscillatory, stochastic and other complex functionalities could enable highly efficient neuromorphic computing schemes for AI information processing. Compared to the extreme multifunctionality of biological neurons, realizing all the above characteristics in a single, scalable analog component remains a grand challenge. Here we investigate electrochemical gating combined with localized thermal activation to program and switch a single, vertically integrated and dimensionally scaled electrothermal chemical random access memory (ETCRAM) with a channel and reservoir composed of phase-separated vanadium oxide. Closely related to electrochemical RAM (ECRAM), ETCRAM uses an integrated gate-heater electrode to overcome kinetic barriers that help retain states at ambient temperatures. In addition to synapse-like stable and programmable analog resistance states arising from redox-tunable phase coexistence, a single component exhibits neuron-like nonlinear conductance switching with a tunable threshold and self-driven dynamics owing to the thermally driven metal-insulator phase transition in vanadium dioxide. More broadly, we demonstrate that electrochemically stabilized phase coexistence could unlock analog electronics with novel functionality, stability, reconfigurability, and scalability.

Oh, Sangheon [Sandia National Lab. (SNL-CA), Liver↗
DOE OSTI2022

Hybrid Nanocrystals of Small Molecules and Chemically Disordered Polymers

Organic crystals formed by small molecules can be highly functional but are often brittle or insoluble structures with limited possibilities for use or processing from a liquid phase. A possible solution is the nanoscale integration of polymers into organic crystals without sacrificing long-range order and therefore function. This enables the organic crystals to benefit from the advantageous mechanical and chemical properties of the polymeric component. We report here on a strategy in which small molecules co-crystallize with side chains of chemically disordered polymers to create hybrid nanostructures containing a highly ordered lattice. Synchrotron X-ray scattering, absorption spectroscopy, and coarse-grained molecular dynamics simulations reveal that the polymer backbones form an “exo-crystalline” layer of disordered chains that wrap around the nanostructures becoming a handle for interesting properties. The morphology of this “hybrid bonding polymer” nanostructure is dictated by the competition between the polymers’ entropy and the enthalpy of the lattice allowing for control over the aspect ratio of the nanocrystal by changing the degree of polymer integration. Further, we observed that nanostructures with an exo-crystalline layer of polymer exhibit enhanced fracture strength, self-healing capacity, and dispersion in water, which benefits their use as light-harvesting assemblies in photocatalysis. Guided by computation, future work could also explore these hybrid nanostructures as building blocks for functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Optical properties of halide and oxide scintillators

Knowledge of optical properties of scintillators is important both for the optimization of scintillator systems and the development of new materials particularly ceramic scintillators. Recent theoretical developments, especially new density functionals that enable accurate prediction of band gaps, have made it possible to perform quantitative calculations of the optical properties of scintillator materials. We used these techniques to obtain optical properties of a large number of high light output halide scintillators. These calculations showed that many halide scintillators have remarkably little optical anisotropy and may be good candidates for development as ceramic scintillators. These include materials such as CaI{sub 2}:Eu{sup 2+} that have very high light output and other favorable properties but are difficult to develop due to crystal growth issues. We review some of our recent results and present new results for CeCl{sub 3}.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Genetic and environmental variation impact the cuticular hydrocarbon metabolome on the stigmatic surfaces of maize

Abstract Background Simple non-isoprenoid hydrocarbons accumulate in discrete regions of the biosphere, including within bacteria and algae as a carbon and/or energy store, and the cuticles of plants and insects, where they may protect against environmental stresses. The extracellular cuticular surfaces of the stigmatic silks of maize are rich in linear hydrocarbons and therefore provide a convenient system to study the biological origins and functions of these unique metabolites. Results To test the hypotheses that genetics and environment influence the accumulation of surface hydrocarbons on silks and to examine the breadth of metabolome compositions across diverse germplasm, cuticular hydrocarbons were analyzed on husk-encased silks and silks that emerged from the husk leaves from 32 genetically diverse maize inbred lines, most of which are commonly utilized in genetics experiments. Total hydrocarbon accumulation varied ~ 10-fold among inbred lines, and up to 5-fold between emerged and husk-encased silks. Alkenes accounted for 5-60% of the total hydrocarbon metabolome, and the majority of alkenes were monoenes with a double bond at either the 7th or 9th carbon atom of the alkyl chain. Total hydrocarbon accumulation was impacted to similar degrees by genotype and husk encasement status, whereas genotype predominantly impacted alkene composition. Only minor differences in the metabolome were observed on silks that were emerged into the external environment for 3- versus 6-days. The environmental influence on the metabolome was further investigated by growing inbred lines in 2 years, one of which was warmer and wetter. Inbred lines grown in the drier year accumulated up to 2-fold more hydrocarbons and up to a 22% higher relative abundance of alkenes. In summary, the surface hydrocarbon metabolome of silks is primarily governed by genotype and husk encasement status, with smaller impacts of environment and genotype-by-environment interactions. Conclusions This study reveals that the composition of the cuticular hydrocarbon metabolome on silks is affected significantly by genetic factors, and is therefore amenable to dissection using quantitative genetic approaches. Such studies will clarify the genetic mechanisms responsible for the accumulation of these metabolites, enabling detailed functional investigations of the diverse and complex protective roles of silk surface lipids against environmental stresses.

Dennison, Tesia (ORCID:0000000340451175)↗
DOE OSTI2018

Transparent, Anisotropic Biofilm with Aligned Bacterial Cellulose Nanofibers

Abstract Cellulose nanofibrils are attractive as building blocks for advanced photonic, optoelectronic, microfluidic, and bio‐based devices ranging from transistors and solar cells to fluidic and biocompatible injectable devices. For the first time, an ultrastrong and ultratough cellulose film, which is composed of densely packed bacterial cellulose (BC) nanofibrils with hierarchical fibril alignments, is successfully demonstrated. The molecular level alignment stems from the intrinsic parallel orientation of crystalline cellulose molecules produced by Acetobacter xylinum. These aligned long‐chain cellulose molecules form subfibrils with a diameter of 2–4 nm, which are further aligned to form nanofibril bundles. The BC film yields a record‐high tensile strength (≈1.0 GPa) and toughness (≈25 MJ m −3 ). Being ultrastrong and ultratough, yet the BC film is also highly flexible and can be folded into desirable shapes. The BC film exhibits a controllable manner of alignment and is highly transparent with modulated optical properties, paving the way to enabling new functionalities in mechanical, electrical, fluidic, photonics, and biocompatible applications.

Wang, Sha↗
DOE OSTI2021

Assembly of Close–Packed Ferroelectric Polymer Nanowires via Interface–Epitaxy with ReS 2

The flexible, transparent, and low-weight nature of ferroelectric polymers makes them promising for wearable electronic and optical applications. To reach the full potential of the polarization-enabled device functionalities, large-scale fabrication of polymer thin films with well-controlled polar directions is called for, which remains a central challenge. The widely exploited Langmuir–Blodgett, spin-coating, and electrospinning methods only yield polymorphous or polycrystalline films, where the net polarization is compromised. Here, an easily scalable approach is reported to achieve poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) thin films composed of close-packed crystalline nanowires via interface-epitaxy with 1T'-ReS 2 . Upon controlled thermal treatment, uniform P(VDF-TrFE) films restructure into about 10 and 35 nm-wide (010)-oriented nanowires that are crystallographically aligned with the underlying ReS 2 , as revealed by high-resolution transmission electron microscopy. Piezoresponse force microscopy studies confirm the out-of-plane polar axis of the nanowire films and reveal coercive voltages as low as 0.1 V. Reversing the polarization can induce a conductance switching ratio of >10 8 in bilayer ReS 2 , over six orders of magnitude higher than that achieved by an untreated polymer gate. Lastly, this study points to a cost-effective route to large-scale processing of high-performance ferroelectric polymer thin films for flexible energy-efficient nanoelectronics.

crystalline nanowires↗
DOE OSTI2023

Silicon-Lattice-Matched Boron-Doped Gallium Phosphide: A Scalable Acousto-Optic Platform

The compact size, scalability, and strongly confined fields in integrated photonic devices enable new functionalities in photonic networking and information processing, both classical and quantum. Gallium phosphide (GaP) is a promising material for active integrated photonics due to its high refractive index, wide bandgap, strong nonlinear properties, and large acousto-optic figure of merit. Here, this study demonstrates that silicon-lattice-matched boron-doped GaP (BGaP), grown at the 12-inch wafer scale, provides similar functionalities as GaP. BGaP optical resonators exhibit intrinsic quality factors exceeding 25,000 and 200,000 at visible and telecom wavelengths, respectively. It further demonstrates the electromechanical generation of low-loss acoustic waves and an integrated acousto-optic (AO) modulator. High-resolution spatial and compositional mapping, combined with ab initio calculations, indicate two candidates for the excess optical loss in the visible band: the silicon-GaP interface and boron dimers. These results demonstrate the promise of the BGaP material platform for the development of scalable AO technologies at telecom and provide potential pathways toward higher performance at shorter wavelengths.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local Chemical Enhancement and Gating of Organic Coordinated Ionic-Electronic Transport

Superior properties in organic mixed ionic-electronic conductors (OMIECs) over inorganic counterparts have inspired intense interest in biosensing, soft-robotics, neuromorphic computing, and smart medicine. However, slow ion transport relative to charge transport in these materials is a limiting factor. Here, it is demonstrated that hydrophilic molecules local to an interfacial OMIEC nanochannel can accelerate ion transport with ion mobilities surpassing electrophoretic transport by more than an order of magnitude. Furthermore, ion access to this interfacial channel can be gated through local surface energy. This mechanism is applied in a novel sensing device, which electronically detects and characterizes chemical reaction dynamics local to the buried channel. The ability to enhance ion transport at the nanoscale in OMIECs as well as govern ion transport through local chemical signaling enables new functionalities for printable, stretchable, and biocompatible mixed conduction devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Orchestrating Spontaneous Emission With Metasurfaces: Recent Advances in Engineering Thermal, Luminescent, and Quantum Emissions

Metasurfaces have emerged as powerful tools for controlling spontaneous emission, offering unprecedented control over light-matter interactions at sub-wavelength scales. While metasurfaces are traditionally utilized for shaping coherent electromagnetic waves, they have recently extended their capabilities to control incoherent or spontaneous emission. This examines review how metasurfaces can enhance and precisely control properties of thermal, luminescent, and quantum emission. In thermal emission, metasurfaces enable control over spatial, temporal, and spin coherence, offering new possibilities for applications such as energy harvesting, radiative cooling and heat assisted ranging and detection. For luminescent emission, metasurfaces significantly improve emission rates, quantum efficiency, and directionality, driving innovations in lighting and display technologies. For controlling quantized spontaneous emission, metasurfaces are instrumental in enhancing single-photon sources and enabling novel functionalities in quantum states through photon-pair generation, which is vital for quantum communication, meteorology, and computing. Here, despite these advancements several challenges to increase the operational bandwidths, accelerate and develop simulation strategies, and fabrication complexities persist. Emerging trends are also discussed, such as dynamic metasurfaces and their integration with nanophotonic platforms, which could further expand the capabilities of light-emitting metasurfaces.

Luminescence↗
DOE OSTI2017

Research Progress towards Understanding the Unique Interfaces between Concentrated Electrolytes and Electrodes for Energy Storage Applications

The electrolyte is an indispensable component in all electrochemical energy storage and conversion devices with batteries being a prime example. While most research efforts have been pursued on the materials side, the progress for the electrolyte is slow due to the decomposition of salts and solvents at low potentials, not to mention their complicated interactions with the electrode materials. The general properties of bulk electrolytes such as ionic conductivity, viscosity, and stability all affect the cell performance. However, for a specific electrochemical cell in which the cathode, anode, and electrolyte are optimized, it is the interface between the solid electrode and the liquid electrolyte, generally referred to as the solid electrolyte interphase (SEI), that dictates the rate of ion flow in the system. The commonly used electrolyte is within the range of 1–1.2 m based on the prior optimization experience, leaving the high concentration region insufficiently recognized. Recently, electrolytes with increased concentration (>1.0 m ) have received intensive attention due to quite a few interesting discoveries in cells containing concentrated electrolytes. The formation mechanism and the nature of the SEI layers derived from concentrated electrolytes could be fundamentally distinct from those of the traditional SEI and thus enable unusual functions that cannot be realized using regular electrolytes. In this article, we provide an overview on the recent progress of high concentration electrolytes in different battery chemistries. The experimentally observed phenomena and their underlying fundamental mechanisms are discussed. New insights and perspectives are proposed to inspire more revolutionary solutions to address the interfacial challenges.

25 ENERGY STORAGE↗