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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Thermally stable hydrocarbon-based anion exchange membrane and ionomers

An anion exchange membrane is composed of a copolymer of 1,1-diphenylethylene and one or more styrene monomers, such as 4-tert-butylstyrene. The copolymer includes a backbone substituted with a plurality of ionic groups coupled to phenyl groups on the backbone via hydrocarbyl tethers between about 1 and about 7 carbons in length. High-temperature conditions enabled by these copolymers enhance conductivity performance, making them particularly suitable for use in anion exchange membranes in fuel cells, electrolyzers employing hydrogen, ion separations, etc. The properties of the membranes can be tuned via the degree of functionalization of the phenyl groups and selection of the functional groups, such as quaternary ammonium groups. Several processes can be used to incorporate the desired ionic functional groups into the polymers, such as chloromethylation, radical bromination, Friedel-Crafts acylation and alkylation, sulfonation followed by amination, or combinations thereof.

Lee, Sangwoo↗
DOE OSTI2021

Solid-state rigid-rod polymer composite electrolytes with nanocrystalline lithium ion pathways

A critical challenge for next-generation lithium-based batteries lies in development of electrolytes that enable thermal safety along with use of high-energy-density electrodes. We describe molecular ionic composite (MIC) electrolytes based on an aligned liquid crystalline polymer combined with ionic liquids and concentrated Li salt. This high strength (200 MPa) and non-flammable solid electrolyte possesses outstanding Li + conductivity (1 mS cm -1 at 25 °C) and electrochemical stability (5.6 V vs Li|Li + ) while suppressing dendrite growth and exhibiting low interfacial resistance (32 Ω cm 2 ) and overpotentials (≤ 120 mV @ 1 mA cm -2 ) during Li symmetric cell cycling. A heterogeneous salt doping process modifies a locally ordered polymer-ion assembly to incorporate an inter-grain network filled with defective LiFSI & LiBF 4 nanocrystals, strongly enhancing Li + conduction. Furthermore, this modular material fabrication platform shows promise for safe and high-energy-density energy storage and conversion applications, incorporating the fast transport of ceramic-like conductors with the superior flexibility of polymer electrolytes.

25 ENERGY STORAGE↗
NASA NTRS1990

MIS capacitor studies on silicon carbide single crystals

Cubic SIC metal-insulator-semiconductor (MIS) capacitors with thermally grown or chemical-vapor-deposited (CVD) insulators were characterized by capacitance-voltage (C-V), conductance-voltage (G-V), and current-voltage (I-V) measurements. The purpose of these measurements was to determine the four charge densities commonly present in an MIS capacitor (oxide fixed charge, N(f); interface trap level density, D(it); oxide trapped charge, N(ot); and mobile ionic charge, N(m)) and to determine the stability of the device properties with electric-field stress and temperature. The section headings in the report include the following: Capacitance-voltage and conductance-voltage measurements; Current-voltage measurements; Deep-level transient spectroscopy; and Conclusions (Electrical characteristics of SiC MIS capacitors).

Kopanski, J. J.↗
DOE OSTI2020

Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling

Boron phosphide has recently been identified as a potential high-hole-mobility transparent conducting material. This promise arises from its low hole effective masses. However, boron phosphide has a relatively small, 2 eV, indirect bandgap which will affect its transparency. In this study, we computationally study both optical absorption across the indirect gap and phonon-limited electronic transport to quantify the potential of boron phosphide as a p-type transparent conductor. We find that phonon-mediated indirect optical absorption is weak in the visible spectrum and that the phonon-limited hole mobility is very high (around 900 cm 2 /Vs) at room temperature. This exceptional mobility comes from the combination of a low hole effective mass and very weak scattering by polar phonon modes. We rationalize the weak scattering by the less ionic bonding in boron phosphide compared to oxides. We suggest that this could be a general advantage of nonoxides for p-type transparent conducting applications. Using our computed properties, we assess the transparent conductor figure of merit of boron phosphide and show that it exceeds by one order of magnitude that of established p-type transparent conductors, confirming the potential of this material.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids

Ionic liquids are widely used as electrolytes in electronic devices in which they are subject to nanoconfinement within nanopores or nanofilms. Because the intrinsic width of an electrical double layer is on the order of several nanometers, nanoconfinement is expected to fundamentally alter the double layer properties. Furthermore, in confined systems, a large portion of the ions are interfacial, e.g., at the electrode interface, leading to significant deviations of electrostatic screening and ion dynamics as compared to bulk properties. In this article, we systematically investigate the interference between electrical double layers for nanoconfined ionic liquids and the resulting influence on the structure, dynamics, and screening behavior. We perform molecular dynamics simulations for the ionic liquids [BMIm + ][BF$^-_4$] and [BMIm + ][PF$^-_6$] confined between two flat electrodes at systematic separation distances between 1.5 nm and 4.5 nm for both conducting and insulating boundary conditions. We find that while ion dynamics is expectedly slower than in the bulk (by ~2 orders of magnitude), there is an unexpected non-linear trend with the confinement length that leads to a local maximum in dynamic rates at ~3.5–4.5 nm confinement. We show that this nonlinear trend is due to the ion correlation that arises from the interference between opposite double layers. We further evaluate confinement effects on the ion structure and capacitance and investigate the influence of electronic polarization of the ionic liquid on the resulting properties. This systematic evaluation of the connection between electrostatic screening and structure and dynamics of ionic liquids in confined systems is important for the fundamental understanding of electrochemical supercapacitors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Quantum Ornstein-Zernike theory for two-temperature two-component plasmas

Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. In this state, density functional theory molecular dynamic simulation is the state of the art for modeling bulk material properties. We construct a statistical mechanics model for the two temperature limit that is theoretically consistent with the molecular dynamics method. We proceed to derive the electron-ion multi-temperature quantum Ornstein-Zernike equations for the first time. This allows the construction of a two-temperature two-component plasma model using the average atom from which we can compute bulk material properties at a fraction of the computation time of the two-temperature density functional theory simulation. The accuracy of the model is benchmarked against ion pair correlation and self-diffusion results from ab initio simulation. Here, we proceed to compute the viscosity and ion thermal conductivity as a function of both ion and electron temperature.

Ab initio molecular dynamics↗
DOE OSTI2026

Additive-Induced Morphology Change of Polymer Film Enables Enhanced Charge Mobility and Faster Organic Electrochemical Transistor Switching

Conjugated polymers (CPs) play an important role in organic electrochemical transistors (OECTs) for bioelectronics and related applications, where they serve as channel materials. Currently, most successful polymers for CPs are re-engineered from traditional CPs by replacing hydrophobic alkyl side chains with hydrophilic ethylene glycol or ionic groups. Frustratingly, the enhanced ion transport often compromises the charge mobility of the original CP. In this work, we present an additive-mediated method to construct a modified poly(3-hexylthiophene) (P3HT) film to enable efficient ion migration. The additive is designed with a cleavable diazo group that releases nitrogen and 2-methoxyethanol, a volatile compound, to alter the P3HT film morphology. OECTs based on the film exhibit improved response times. Interestingly, the process also enhances the crystallinity of P3HT, leading to higher hole mobility compared with pristine P3HT. This study proposes an in situ strategy to achieve the functionality of the OMIEC via morphological regulation, offering a promising route to simultaneously enhance both ion accessibility and charge mobility.

Organic polymers↗
NASA NTRS2011

Metallization for Yb14MnSb11-Based Thermoelectric Materials

Thermoelectric materials provide a means for converting heat into electrical power using a fully solid-state device. Power-generating devices (which include individual couples as well as multicouple modules) require the use of ntype and p-type thermoelectric materials, typically comprising highly doped narrow band-gap semiconductors which are connected to a heat collector and electrodes. To achieve greater device efficiency and greater specific power will require using new thermoelectric materials, in more complex combinations. One such material is the p-type compound semiconductor Yb14MnSb11 (YMS), which has been demonstrated to have one of the highest ZT values at 1,000 C, the desired operational temperature of many space-based radioisotope thermoelectric generators (RTGs). Despite the favorable attributes of the bulk YMS material, it must ultimately be incorporated into a power-generating device using a suitable joining technology. Typically, processes such as diffusion bonding and/or brazing are used to join thermoelectric materials to the heat collector and electrodes, with the goal of providing a stable, ohmic contact with high thermal conductivity at the required operating temperature. Since YMS is an inorganic compound featuring chemical bonds with a mixture of covalent and ionic character, simple metallurgical diffusion bonding is difficult to implement. Furthermore, the Sb within YMS readily reacts with most metals to form antimonide compounds with a wide range of stoichiometries. Although choosing metals that react to form high-melting-point antimonides could be employed to form a stable reaction bond, it is difficult to limit the reactivity of Sb in YMS such that the electrode is not completely consumed at an operating temperature of 1,000 C. Previous attempts to form suitable metallization layers resulted in poor bonding, complete consumption of the metallization layer or fracture within the YMS thermoelement (or leg).

Firdosy, Samad↗
NASA NTRS2012

Antimicrobial Materials for Advanced Microbial Control in Spacecraft Water Systems

Microbial detection, identification, and control are essential for the maintenance and preservation of spacecraft water systems. Requirements set by NASA put limitations on the energy, mass, materials, noise, cost, and crew time that can be devoted to microbial control. Efforts are being made to attain real-time detection and identification of microbial contamination in microgravity environments. Research for evaluating technologies for capability enhancement on-orbit is currently focused on the use of adenosine triphosphate (ATP) analysis for detection purposes and polymerase chain reaction (peR) for microbial identification. Additional research is being conducted on how to control for microbial contamination on a continual basis. Existing microbial control methods in spacecraft utilize iodine or ionic silver biocides, physical disinfection, and point-of-use sterilization filters. Although these methods are effective, they require re-dosing due to loss of efficacy, have low human toxicity thresholds, produce poor taste, and consume valuable mass and crew time. Thus, alternative methods for microbial control are needed. This project also explores ultraviolet light-emitting diodes (UV-LEDs), surface passivation methods for maintaining residual biocide levels, and several antimicrobial materials aimed at improving current microbial control techniques, as well as addressing other materials presently under analysis and future directions to be pursued.

Birmele, Michele↗
DOE OSTI2021

The Influence of Water Vapor on the Electrochemical Shift of an Ionic Liquid Measured by Ambient Pressure X-ray Photoelectron Spectroscopy

Ionic liquids (ILs) are considered to be one of the steppingstones to fabricate next generation electrochemical devices given their unique physical and chemical properties. The addition of water to ILs significantly impact electrochemical related properties including viscosity, density, conductivity, and electrochemical window. Here, we utilize ambient pressure X-ray photoelectron spectroscopy (APXPS) to examine the impact of water on values of the electrochemical shift (S), which is determined by measuring changes in binding energy shifts as a function of an external bias. APXPS spectra of C 1s, O 1s and N 1s regions are examined for the IL 1-butyl-3-methylimidazolium acetate, [C 4 mim][OAc], at the IL/gas interface as a function of both water vapor pressure and external bias. Results reveal that in the absence of water vapor there is an IL ohmic drop between the working electrode and quasi reference electrode, giving rise to chemical specific S values of less than one. Upon introducing water vapor, S values approach one as a function of increasing water vapor pressure, indicating a decrease in the IL ohmic drop as the IL/water mixture becomes more conductive and the potential drop is driven by the electric double layer at the electrode/IL interface.

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

Model for the electrical conductivity in dense plasma mixtures

A new density functional theory, average atom based model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented herein. The model takes the temperature, mass density and relative abundances of the species as input. It takes into account partial ionization, ionic structure, and core-valence orthogonality, and uses quantum mechanical calculations of cross sections. Comparison to an existing high fidelity but computationally expensive method reveals good agreement. The new model is computationally efficient and can reach high temperatures. A new mixing rule is also presented that gives reasonably accurate conductivities for high temperature plasma mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Superior photodynamic effect of single-walled carbon nanotubes in aprotic media: a kinetic study

It has been confirmed that single-walled carbon nanotubes (SWCNTs) could generate reactive oxygen species in aprotic media by utilizing photon energy. However, the impact of photon irradiation on SWCNTs and the kinetics of the generation process in aprotic media are still unclear, which significantly limits the yield performance. In this work, the kinetics for photodynamic effects has been investigated by performing characterizations on ultraviolet-treated SWCNTs using Raman spectroscopy, conductive atomic force microscope (in-situ), kelvin probe force microscope, and X-ray photoelectron spectroscopy. It is found that ultraviolet-treated SWCNTs are observed to have more defects, lower conductivity, and less surface charge after energy conversion. Starting from the fundamental intrinsic properties of SWCNTs, the kinetics and formation of these changes are thoroughly discussed. It turns out that the dispersion, chirality, and structural integrity of SWCNTs are important for achieving high-performance photodynamic effects, which are validated using several different SWCNTs as well as other carbon nanomaterials. A type of (6,5) s-SWCNTs exhibited the highest energy efficiency among a variety of other carbon nanomaterials. The yield rate is 2.15 mM/h, and the energy consumption is determined to be 2.79 W∙h/mM. This work is expected to help dramatically boost the energy efficiency of the photodynamic effect in aprotic media and pave the way for designing high-performance carbon nanomaterial-based photoinduced devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Solid-state thermometry via ionic–electronic coupling in two-dimensional heterostructures

The coupling of ionic and electronic transport in solid-state systems offers new opportunities for realizing compact, energy-efficient sensing technologies, yet practical implementations remain limited. In this article, we introduce a two-dimensional iontronic platform based on field-effect transistors that integrate monolayer MoS 2 channels with van der Waals bimetallic thiophosphates ( AB P 2 X 6 , A = Li, Cu, Ag and so on; B = In, Sc and so on; and X = S and Se) as ionic gate dielectrics to realize on-chip thermometry. Specifically, we exploit thermally activated ion migration within the gate dielectric leading to conductance modulation in the MoS 2 channel for temperature sensing. We achieve ~1–2 °C resolution, fast electronic readout and subpicojoule energy consumption in an ultracompact footprint (~1 µm 2 ). Beyond thermometry, these results establish bimetallic thiophosphates as a versatile platform for solid-state iontronics and broaden the functional design space of van der Waals heterostructures for sensing, actuation and adaptive electronics.

42 ENGINEERING↗
DOE OSTI2025

Water-mediated ion transport in an anion exchange membrane

Water is a critical component in polyelectrolyte anion exchange membranes (AEMs). It plays a central role in ion transport in electrochemical systems. Gaining a better understanding of molecular transport and conductivity in AEMs has been challenged by the lack of a general methodology capable of capturing and connecting water dynamics, water structure, and ionic transport over time and length scales ranging from those associated with individual bond vibrations and molecular reorientations to those pertaining to macroscopic AEM performance. In this work, we use two-dimensional infrared spectroscopy and semiclassical simulations to examine how water molecules are arranged into successive solvation shells, and we explain how that structure influences the dynamics of bromide ion transport processes in polynorbornene-based materials. We find that the transition to the faster transport mechanism occurs when the reorientation of water molecules in the second solvation shell is fast, allowing a robust hydrogen bond network to form. Our findings provide molecular-level insights into AEMs with inherent transport of halide ions, and help pave the way towards a comprehensive understanding of hydroxide ion transport in AEMs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

The Role of Electrolyte Upon the SEI Formation Characteristics and Low Temperature Performance of Lithium-Ion Cells With Graphite Anodes

Quarternary lithium-ion battery electrolyte solutions containing ester co-solvents in mixtures of carbonates have been demonstrated to have high conductivity at low temperatures (< -20C). However, in some cases the presence of such co-solvents does not directly translate into improved low temperature cell performance, presumably due to the formation of ionically resistive surface films on carbonaceous anodes. In order to understand this behavior, a number of lithium-graphite cells have been studied containing electrolytes with various ester co-solvents, including methyl acetate (MA), ethyl acetate (EA), ethyl propionate (EP), and ethyl butyrate (EB). The charge/discharge characterization of these cells indicates that the higher molecular weight esters result in electrolytes which possess superior low temperature performance in contrast to the lower molecular weight ester-containing solutions, even though these solutions display lower conductivity values.

Smart, M. C.↗
DOE OSTI2020

Semiconducting High-Entropy Chalcogenide Alloys with Ambi-ionic Entropy Stabilization and Ambipolar Doping

Entropy stabilization is a novel materials-design paradigm to realize new compounds with widely tunable properties. However, almost all entropy-stabilized materials so far are either conducting metals or insulating ceramics, with a clear dearth in the semiconducting regime. Here, a new class of the multi-cationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge,Sn,Pb)(S,Se,Te) formula are synthesized and characterized experimentally. The con-figurational entropy from the disorder of both the anion and the cation sublattices reaches a record value of ~2.2 R mol -1 for the equimolar composition and stabilizes the single-phase solid solution. Theoretical calculations and experiments both show that the synthesized alloys are thermodynamically stable at the growth temperature and kinetically metastable at room temperature, segregating by spinodal decomposition at moderate temperatures. In conclusion, doping and electronic transport measurements verify that the synthesized materials are ambipolarly dopable semiconductors, which paves the way for the wider adoption of entropy-stabilized chalcogenide alloys in functional applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthetic Nuances to Maximize n-Type Organic Electrochemical Transistor and Thermoelectric Performance in Fused Lactam Polymers

A series of fully fused n-type mixed conduction lactam polymers p(g 7 NC n N), systematically increasing the alkyl side chain content, are synthesized via an inexpensive, nontoxic, precious-metal-free aldol polycondensation. Employing these polymers as channel materials in organic electrochemical transistors (OECTs) affords state-of-the-art n-type performance with p(g 7 NC 10 N) recording an OECT electron mobility of 1.20 x 10 -2 cm 2 V -1 s -1 and a μC* figure of merit of 1.83 F cm -1 V -1 s -1. In parallel to high OECT performance, upon solution doping with (4-(1,3-dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)phenyl)dimethylamine (N-DMBI), the highest thermoelectric performance is observed for p(g 7 NC 4 N), with a maximum electrical conductivity of 7.67 S cm -1 and a power factor of 10.4 μWm -1 K -2 . These results are among the highest reported for n-type polymers. Importantly, while this series of fused polylactam organic mixed ionic-electronic conductors (OMIECs) highlights that synthetic molecular design strategies to bolster OECT performance can be translated to also achieve high organic thermoelectric (OTE) performance, a nuanced synthetic approach must be used to optimize performance. Herein, we outline the performance metrics and provide new insights into the molecular design guidelines for the next generation of high-performance n-type materials for mixed conduction applications, presenting for the first time the results of a single polymer series within both OECT and OTE applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗