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Results for “IONIC CONDUCTION”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

J-OCTA Applications to in Space Manufacturing and Nanofluidic Technologies

We consider examples of J-OCTA software application to physics-based analysis of in-space manufacturing technologies. Firstly, we consider an atomistic model of thermal welding at the polymer-polymer interface for applications to 3D manufacturing by following diffusion of polymer chains. We show that each component of the polymer blend has its own characteristic time of diffusion and that both strain–stress and shear viscosity curves agree with experimental data. Next, nonlinear shrinkage of the metal part during manufacturing by bound metal deposition under microgravity, is considered using a multi-scale physics-based approach that spans from atomistic dynamics to full-part shrinkage. At the smallest scale we use atomistic dynamics to simulated sintering of a few Ti6Al4V nanoparticles, study sintering mechanisms and estimate important parameters including grain boundary width and diffusion rates of the atoms at the surface that are used at the other scales of modelling. Finally, we analyse selective ionic conduction through an artificial nanopore in a graphene sheet motivated by applications to desalination and energy harvesting. We build distributions of the number and orientation of water molecules in the ion’s hydration shells providing novel insight into the ion-water-carbon interaction at the nanopore.

molecular dynamics↗
NASA NTRSDate not supplied

High-Throughput Screening of Li Solid-State Electrolytes With Bond Valence Methods and Graph Neural Networks

Li-based solid-state electrolyte (Li-SSE) materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. We present a high-throughput screening approach for Li-SSE materials using a combination of bond-valence methods and graph neural networks. We demonstrate the screening approach with a dataset containing tens of thousands of Li-containing compounds. Furthermore, we combine the machine-learning screening procedure with an isovalent substitution scheme to generate and screen additional Li SSE candidates beyond existing databases. Finally, we discuss relative importances of geometric and bond-valence quantities in the training of graph neural networks, providing insight for future modeling of ionic conductivity in Li-SSE materials.

Materials discovery↗
NASA NTRSDate not supplied

Screening of Li-Based Solid Electrolytes Using Bond-Valence Methods and Graph Neural Networks

Li-based solid-state electrolyte (Li-SSE) materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. We present a high-throughput screening approach for Li-SSE materials using a combination of bond-valence methods and graph neural networks. We demonstrate the screening approach with a dataset containing tens of thousands of Li-containing compounds. Furthermore, we combine the machine-learning screening procedure with an isovalent substitution scheme to generate and screen additional Li SSE candidates beyond existing databases. Finally, we discuss relative importances of geometric and bond-valence quantities in the training of graph neural networks, providing insight for future modeling of ionic conductivity in Li-SSE materials.

Materials discovery↗
NASA NTRS2016

Simulations of Li+ in Ionic Liquids: Structure, Transport, and Electrochemical Windows

Ionic liquids have been proposed as candidate electrolytes for a number of electrochemical applications. The Li+ solvation structure in these liquids is of central importance to electrolyte properties, like ionic conductivity and electrochemical stability. To this point, we employ simulations at three different size scales to better understand various aspects of the interplay between Li+ solvation structure and dynamics. The smallest systems are Li(Anion)n clusters that are treated with high-accuracy density functional theory (DFT) techniques to provide insight into solvation shell structure through energetics and comparisons to experimental IRRaman spectra. Mid-range sized liquid-phase systems (12-24 ion pairs) are treated with DFT molecular dynamics (MD) to provide temperature-dependent insight into Li+ solvation structure, diffusion, and electrochemical window. The largest systems (144-216 ion pairs) are treated with polarizable MD simulations to evaluate the influence of Li-networks on structure and provide size independent values of transport properties. We perform this procedure on three technologically important ionic liquids and comment on property correlations with solvation structure.

batteries↗
NASA NTRS2016

Li-Doped Ionic Liquid Electrolytes: From Bulk Phase to Interfacial Behavior

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries. We present an extensive computational analysis supported by experimental comparisons of the bulk and interfacial properties of a representative set of these electrolytes as a function of Li-salt doping. We begin by investigating the bulk electrolyte using quantum chemistry and ab initio molecular dynamics to elucidate the solvation structure of Li(+). MD simulations using the polarizable force field of Borodin and coworkers were then performed, from which we obtain an array of thermodynamic and transport properties. Excellent agreement is found with experiments for diffusion, ionic conductivity, and viscosity. Combining MD simulations with electronic structure computations, we computed the electrochemical window of the electrolytes across a range of Li(+)-doping levels and comment on the role of the liquid environment. Finally, we performed a suite of simulations of these Li-doped electrolytes at ideal electrified interfaces to evaluate the differential capacitance and the equilibrium Li(+) distribution in the double layer. The magnitude of differential capacitance is in good agreement with our experiments and exhibits the characteristic camel-shaped profile. In addition, the simulations reveal Li(+) to be highly localized to the second molecular layer of the double layer, which is supported by additional computations that find this layer to be a free energy minimum with respect to Li(+) translation.

molecular dynamics↗
NASA NTRS1973

Electrical screening procedure for solid ionic conductors

An electrical screening method has been developed for preliminary evaluation of polycrystalline specimens of candidates for use as solid ionic conductive electrolytes in batteries. The procedure measures dielectric loss and capacitance, from which are calculated an ac conductivity attributed provisionally to ions and an activation energy for that conductivity. Electronic conductivity is directly measured. The screening procedure applied to sodium beta-alumina yielded acceptable values for conductivity and activation energy.

Kautz, H. E.↗
NASA NTRS1974

Structure and function of an inorganic-organic separator for electrochemical cells: Preliminary study

The structure of a new separator material for electrochemical cells has been investigated. Investigation into details of the separator structure showed it to be multilayered and to consist mainly of a quasi-impervious organic skin, a porous region of mixed organic and inorganic material, and an area of nonuniformly treated substrate. The essential feature of the coating (slurry) is believed to be interconnected pores which allow ionic conductivity. The interconnected pores are believed to be formed by the interaction of the plasticizer and inorganic fibers. The major failure mode of silver zinc cells using such a separator (zinc nodules shorting adjacent plates) was investigated.

Bozek, J. M.↗
NASA NTRS1976

Functioning of inorganic/organic battery separators in silver-zinc cells

The results of three experimental studies related to the inorganic/organic battery separator operating mechanism are described: saponification of the plasticizer, resistivity of the simulated separators, and zincate diffusion through the separators. The inorganic/organic separator appears to be a particular example of a general class of ionic conducting films composed of inorganic fillers and/or substrates bonded together by an organic polymer containing an incompatible plasticizer that may be leached by the electrolyte. The I/O separator functions as a microporous film of varying tortuosity with essentially no specific chemical inhibition to zincate diffusion.

Philipp, W. H.↗
NASA NTRS1978

Integral assembly of photovoltaic arrays using glass

For a number of reasons glass is an excellent material for encapsulation of solar cell arrays. Glass can be readily available at relatively low cost. It exhibits excellent stability against degradation by solar ultraviolet illumination and atmospheric pollutants. A superior approach results if glass is employed directly as an integral encapsulant without secondary organic materials. A description is presented of a electrostatic bonding process which is being developed for integral assembly of glass encapsulated arrays. Solar cells are placed in contact with the glass surface, temperature is raised until the glass becomes ionically conductive, and an electric field is applied to initiate the bonding action. Silicon solar cells up to 3 inches in diameter have been integrally bonded without degradation.

Younger, P. R.↗
NASA NTRS1980

Study program for encapsulation materials interface for low cost silicon solar array

An atmospheric corrosion model was developed and verified by five months of corrosion rate and climatology data acquired at the Mead, Nebraska LSA test site. Atmospheric corrosion rate monitors (ACM) show that moisture condensation probability and ionic conduction at the corroding surface or interface are controlling factors in corrosion rate. Protection of the corroding surface by encapsulant was shown by the ACM recordings to be maintained, independent of climatology, over the five months outdoor exposure period. The macroscopic corrosion processes which occur at Mead are shown to be reproduced in the climatology simulator. Controlled experiments with identical moisture and temperature aging cycles show that UV radiation causes corrosion while UV shielding inhibits LSA corrosion.

Kaelble, D. H.↗
NASA NTRS1981

Insulators for Pb(1-x)Sn(x)Te

Thin films of LaF3 were e-gun and thermally deposited on several substrates. The e-gun deposited films are fluorine deficient, have high ionic conductivities that persist to 77 K, and high effective dielectric constants. The thermally deposited material tends to be closer to stoichiometric, and have higher effective breakdown field strengths. Thermally deposited LaF3 films with resistivities in excess of 10 to the 12th power ohms - cm were deposited on metal coated glass substrates. The LaF3 films were shown to adhere well to PbSnTe, surviving repeated cycles between room temperature and 77 K. The LaF3 films on GaAs were also studied.

Tsuo, Y. H.↗
NASA NTRS1980

Fast ion transport in silver halide solid solutions and multiphase systems

The incorporation of homovalent ions, e.g., I(-) in AgBr, leads to a substantial increase in ionic conductivity sigma. The charge compensation concept does not explain the enhancement. AgBr + 30 mol. % AgI exhibits sigma approximately 7/omega/cm at 380 C, which is approximately 170% larger than that of alpha-AgI, the best known superionic conductor, at its melting point. The purely elastic displacement caused by the foreign ion is suggested to be the origin of such a unique behavior. Furthermore, AgI-AgBr two-phase systems display sigma approximately 10 to the 3rd times higher than predicted by the classical theories.

Shahi, K.↗
NASA NTRS1984

Separator development and testing of nickel-hydrogen cells

The components, design, and operating characteristics of Ni-H2 cells batteries were improved. A separator development program was designed to develop a separator that is resistant to penetration by oxygen and loose active material from then nickel electrode, while retraining the required chemical and thermal stability, reservoir capability, and high ionic conductivity. The performance of the separators in terms of cell operating voltage was to at least match that of state-of-the-art separators while eliminating the separator problems. The separators were submitted to initial screening tests and those which successfully completed the tests were built into Ni-H2 cells for short term testing. The separators with the best performance are tested for long term performance and life.

Gonzalez-Sanabria, O. D.↗
NASA NTRS1985

Assessing corrosion problems in photovoltaic cells via electrochemical stress testing

A series of accelerated electrochemical experiments to study the degradation properties of polyvinylbutyral-encapsulated silicon solar cells has been carried out. The cells' electrical performance with silk screen-silver and nickel-solder contacts was evaluated. The degradation mechanism was shown to be electrochemical corrosion of the cell contacts; metallization elements migrate into the encapsulating material, which acts as an ionic conducting medium. The corrosion products form a conductive path which results in a gradual loss of the insulation characteristics of the encapsulant. The precipitation of corrosion products in the encapsulant also contributes to its discoloration which in turn leads to a reduction in its transparency and the consequent optical loss. Delamination of the encapsulating layers could be attributed to electrochemical gas evolution reactions. The usefulness of the testing technique in qualitatively establishing a reliability difference between metallizations and antireflection coating types is demonstrated.

Shalaby, H.↗
NASA NTRS1984

Separator development and testing of nickel-hydrogen cells

The components, design, and operating characteristics of Ni-H2 cells and batteries were improved. A separator development program was designed to develop a separator that is resistant to penetration by oxygen and loose active material from the nickel electrode, while retaining the required chemical and thermal stability, reservoir capability, and high ionic conductivity. The performance of the separators in terms of cell operating voltage was to at least match that of state-of-the-art separators while eliminating the separator problems. The separators were submitted to initial screening tests and those which successfully completed the tests were built into Ni-H2 cells for short term testing. The separators with the best performance are tested for long term performance and life.

Gonzalez-Sanabria, O. D.↗
NASA NTRS1989

Electrocatalysts for oxygen electrodes in fuel cells and water electrolyzers for space applications

In most instances separate electrocatalysts are needed to promote the reduction of O2 in the fuel cell mode and to generate O2 in the energy storage-water electrolysis mode in aqueous electrochemical systems operating at low and moderate temperatures (T greater than or equal to 200 C). Interesting exceptions are the lead and bismuth ruthenate pyrochlores in alkaline electrolytes. These catalysts on high area carbon supports have high catalytic activity for both O2 reduction and generation (1,2). Rotating ring-disk electrode measurements provide evidence that the O2 reduction proceeds by a parallel four-electron pathway. The ruthenates can also be used as self-supported catalysts to avoid the problems associated with carbon oxidation, but the electrode performance so far achieved in the research at Case Western Reserve University (CWRU) is considerably less. At the potentials involved in the anodic mode the ruthenate pyrochlores have substantial equilibrium solubility in concentrated alkaline electrolyte. This results in the loss of catalyst into the bulk solution and a decline in catalytic activity. Furthermore, the hydrogen generation counter electrode may become contaminated with reduction products from the pyrochlores (lead, ruthenium). A possible approach to this problem is to immobilize the pyrochlore catalyst within an ionic-conducting solid polymer, which would replace the fluid electrolyte within the porous gas diffusion O2 electrode. For bulk alkaline electrolyte, an anion-exchange polymer is needed with a transference number close to unity for the Oh(-) ion. Preliminary short-term measurements with lead ruthenates using a commercially available partially-fluorinated anion-exchange membrane as an overlayer on the porous gas-fed electrode indicate lower anodic polarization and virtually unchanged cathodic polarization.

Prakash, Jai↗
NASA NTRS1990

Kinetics and transport at AMTEC electrodes. I - The interfacial impedance model

Mixed mass-transport and kinetic control of sodium ion reduction at porous inert electrodes on sodium beta-double-prime alumina solid electrolyte (BASE) ceramic in a high-temperature electrochemical cell has been observed and modeled. The high ionic conductivity of BASE and the reversibility of the liquid sodium/BASE anodic half-cell led to assignment of potential-dependent (nonohmic) resistances to kinetic and mass-transport processes associated with the porous electrode. The morphology of these electrodes and typical sodium gas pressures are consistent with Knudsen, or free-molecular, flow through the electrode.

Williams, R. M.↗
NASA NTRS1992

The platinum microelectrode/Nafion interface - An electrochemical impedance spectroscopic analysis of oxygen reduction kinetics and Nafion characteristics

The objectives of this study were to use electrochemical impedance spectroscopy (EIS) to study the oxygen-reduction reaction under lower humidification conditions than previously studied. The EIS technique permits the discrimination of electrode kinetics of oxygen reduction, mass transport of O2 in the membrane, and the electrical characteristics of the membrane. Electrode-kinetic parameters for the oxygen-reduction reaction, corrosion current densities for Pt, and double-layer capacitances were calculated. The production of water due to electrochemical reduction of oxygen greatly influenced the EIS response and the electrode kinetics at the Pt/Nafion interface. From the finite-length Warburg behavior, a measure of the diffusion coefficient of oxygen in Nafion and diffusion-layer thickness was obtained. An analysis of the EIS data in the high-frequency domain yielded membrane and interfacial characteristics such as ionic conductivity of the membrane, membrane grain-boundary capacitance and resistance, and uncompensated resistance.

Parthasarathy, Arvind↗