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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

A surprise at the bottom of the main sequence: Rapid rotation and NO H-alpha emission

We report Kech Observatory high-resolution echelle spectra from 640-850 nm for eight stars near the faint end of the main sequence. These spectra are the highest resolution spectra of such late-type stars, and clearly resolve the TiO, VO, and atomic lines. The sample includes the field brown-dwarf candidate, BRI 0021-0214 (M9.5+). Very unexpectedly, it shows the most rapid rotation in the entire samples, v sin i approximately 40 km/s, which is 20x faster than typical field nonemission M stars. Equally surprising is that BRI 0021 exhibits no emission or absorptionat H-alpha. We argue that this absence is not simply due to its cool photosphere, but that stellar activity declines in a fundamental way at the end of the main sequence. As it is the first very late M dwarf observed at high spectral resolution, BRI 0021 may be signaling a qualitative change in the angular momentum loss rate among the lowest mass stars. Conventionally, its rapid rotation would have marked BRI 0021 as very young, consistent with the selection effect which arises if the latest-type dwarfs are really brown dwarfs on cooling curves. In any case, it is unprecedented to find no sign of stellar activity in such a rapidly rotating convective star. We also discuss the possible conflict between this observation and the extremely strong H-alpha seen in another very cool star, PC 0025+0447. Extrapolation of M-L relations for BRI 0021 yields M approximately 0.065 solar mass, and the other sample objects have expected masses near the H-burning limit. These include two Pleiades brown-dwarf candidates, four field M6 dwarfs and one late-type T Tauri star. The two Pleiades M6 dwarfs have v sin i of 26 and 37 km/s, H-alpha in emission, and radial velocities consistent with Pleiades M6 dwarfs have v sin i of 26 and 37 km/s, H-alpha in emission, and radial velocities consistent with Pleiades membership. Similarly, the late-type T Tauri star has v sin i approximately 30 km/s and H alpha emission indicate of its youth. Two of the four late-type field dMe star also exhibit rotation above 5 km/s, consistent with expectations. BRI 0021 has no measurable absoprtion due to lithium, indicating that it is likely to be more massive than 0.065 solar mass.

Basri, Gibor↗
NASA NTRS1996

Coordinated HST-EUVE Observations of YZ CMi

The observations were taken as part of a coordinated observing campaign which was designed to study flares on the dMe star YZ CMi. The campaign also included rapid spectral time sequences in the optical (using the 3.9 m Anglo-Australian Telescope) and UV (using the GHRS aboard the Hubble Space Telescope and the IUE satellite) and radio observations taken with the Australia Telescope and VLA. The goal was to investigate the physical characteristics of the flares in different temperature regimes with a time resolution which is high enough to investigate the dynamics of the events.

Robinson, R.↗
NASA NTRS1999

A Multipole Expansion Method for Analyzing Lightning Field Changes

Changes in the surface electric field are frequently used to infer the locations and magnitudes of lightning-caused changes in thundercloud charge distributions. The traditional procedure is to assume that the charges that are effectively deposited by the flash can be modeled either as a single point charge (the Q model) or a point dipole (the P model). The Q model has four unknown parameters and provides a good description of many cloud-to-ground (CG) flashes. The P model has six unknown parameters and describes many intracloud (IC) discharges. In this paper we introduce a new analysis method that assumes that the change in the cloud charge can be described by a truncated multipole expansion, i.e., there are both monopole and dipole terms in the unknown source distribution, and both terms are applied simultaneously. This method can be used to analyze CG flashes that are accompanied by large changes in the cloud dipole moment and complex IC discharges. If there is enough information content in the measurements, the model can also be generalized to include quadrupole and higher order terms. The parameters of the charge moments are determined using a dme-dimensional grid search in combination with a linear inversion, and because of this, local minima in the error function and the associated solution ambiguities are avoided. The multipole method has been tested on computer-simulated sources and on natural lightning at the NASA Kennedy Space Center and U.S. Air Force Eastern Range.

Koshak, William J.↗
NASA NTRS1999

The SOHO-Stellar Connection

I discusses practical aspects of the so-called "solar-stellar" connection; namely, the fundamental principles, the tools at the disposal of the stellar astronomer, and a few recent examples of the connection in action. I provide an overall evolutionary context for coronal activity, calling attention to the very different circumstances of low mass main sequence stars like the Sun, which are active mainly early in their lives; compared with more massive stars, whose coronally active phase occurs near the end of their lives, during their brief incursion into the cool half of the Hertzsprung-Russell diagram as yellow and then red giants. On the instrumental slide, I concentrate primarily on spectroscopy, in the ultraviolet and X-ray bands where coronae leave their most obvious signatures. I present an early glimpse of the type of moderate resolution spectra we can expect from the recently launched Chandra observatory, and contemporaneous HST STIS high-resolution UV measurements of the CXO calibration star Capella (alpha Aur; G8 III + G1 III). I compare STIS spectra of solar-type dwarfs-zeta Dor (F7 V), an active coronal source; and alpha Cen A (G2 V), a near twin of the Sun-to a trace obtained with the SOHO SUMER imaging UV spectrometer. I also compare STIS line profiles of the active coronal dwarf to the corresponding features in the mixed-activity "hybrid-chromosphere" bright giant alpha TrA (K2 II) and the archetype "noncoronal" red giant Arcturus (alpha Boo; K2 III). The latter shows dramatic evidence for a "cool absorber" in its outer atmosphere that is extinguishing the "hot lines" (like Si IV lambda1393 and N V lambda1238) below about 1500 A, probably through absorption in the Si I lambda1525 and C I lambda1240 photoionization continua. The disappearance of coronae across the "Linsky-Haisch" dividing line near K1 III thus apparently is promoted by a dramatic overturning in the outer atmospheric structure, namely the coronae of the red giants seem to lie beneath their extended chromospheres, rather than outside as in the Sun. I then discuss an intriguing long-slit STIS low-resolution observation of an X-ray active late-A dwarf in the nearby Hyades cluster: the spatially resolved UV spectroscopy clearly shows that a previously unseen close companion (a dKe or dMe) likely is responsible for the coronal activity, rather than some unexplained departure of the A dwarf from its expected state of X-ray dormancy. Finally, I describe early results from a joint observing campaign involving SOHO SUMER, TRACE, and the Kitt Peak Infrared Imaging Spectrometer, conducted May 1999, to explore the dynamics of the quiet solar atmosphere through the key "magnetic transition zone" that separates the kinetically dominated deep photosphere from the magnetically dominated coronal regime. Linking spatially and temporally resolved solar properties to aspects of the averaged lineshapes (for example: widths, asymmetries, intensity ratios, and Doppler shifts) is a crucial step in carrying any physical wisdom we develop in the solar setting to the distant stars.

Ayres, Thomas R.↗
NASA NTRS1998

Final Report

This grant was made to fund two accepted proposals to observe with the ASCA satellite: (1) Debunking the myth of two-temperature coronae of active stars, and (2) Dynamic coronae of dMe stars. We obtained the requested observations and have now completed two papers that will be published in the Astrophysical Journal. The RS CVn binary star UX Ari was observed for 14 hours with all four detectors onboard the ASCA satellite. The X-ray emission was at a constant, quiescent level during the first 12 hours, after which time a powerful flare with a peak luminosity of 1.4 x 10(exp 32) ergs/s started. The flare was observed until shortly after its peak. We present a spectral and temporal analysis of the UX Ari observations and analyze the data with a two-ribbon flare model including estimates for cooling losses. A time-dependent reconstruction of the emission measure (EM) distribution shows that two separate plasma components evolve during the flare (one being identified with the quiescent EM). Most of the flare EM reaches temperatures between 50 MK and 100 MK or more. Magnetic confinement requires the loop arcade to be geometrically large, with length scales on the order of one stellar radius. The electron densities inferred from the model decrease from initial values around 10(exp 12)/cc early in the flare to about 10(exp 11)/cc at the flare peak. The best-fit models require surface magnetic field strengths of a few hundred G, compatible with the maximum photospheric fields expected from equipartition. The flare parameters imply a (conductive and radiative) cooling loss time of less than one hour at flare peak. The elemental abundances increase significantly during the flare rise, with the abundances of the low-FIP elements Fe, Mg, Si, and Ni typically increasing to higher levels than the high-FIP elements such as S or Ne. The Fe abundance increases from (17 +/- 4)% of the solar photospheric value during quiescence up to (89 +/- 18)% at flare peak. A fractionation process that occurs during the chromospheric evaporation phase may selectively enrich low-FIP elements as in the solar corona; alternatively, the chromospheric evaporation may itself bring metal-rich plasma into the metal-poor corona.

Linsky, Jeffrey L.↗
NASA NTRS1998

Development of High Conductivity Lithium-Ion Electrolytes for Low Temperature Cell Applications

NASA has continued interest in developing power sources which are capable of operating at low temperatures (-20 C and below) to enable future missions, such as the Mars Rover and Lander. Thus, under a program sponsored by the Mars Exploration Program, we have been involved in developing Li-ion batteries with improved low temperature performance. To accomplish this task, the focus of the research has been upon the development of advanced electrolyte systems with improved low temperature properties. This had led to the identification of a carbonate-based electrolyte, consisting of 1.0 M LiPF6 in EC + DEC + DMC (33:33:34), which has been shown to have excellent performance at -20 C in Li-ion AA-size prototype cells. Other groups are also actively engaged in developing electrolytes which can result in improved low temperature performance of Li-ion cells, including Polystor, Yardney, and Covalent. In addition to developing cells capable of operation at -20 C, there is continued interest in systems which can successfully operate at even lower temperatures (less than -30 C) and at high discharge rates (greater than C/2). Thus, we are currently focusing upon developing advanced electrolytes which are highly conductive at low temperatures and will result in cells capable of operation at -40 C. One approach to improve the low temperature conductivity of ethylene carbonate-based electrolytes involves adding co-solvents which will decrease the viscosity and extend the liquid range. Candidate solvent additives include formates, acetates, cyclic and aliphatic ethers, lactones, as well as other carbonates. Using this approach, we have prepared a number of electrolytes which contain methyl formate (MF), methyl acetate (MA), ethyl acetate (EA), ethyl proprionate (EP), and 1,2-dimethoxyethane (DME), some of which have been characterized and reported. Other groups have also reported electrolytes based on mixtures of carbonates and acetates. In the present study, electrolytes which have been identified to have good low temperature conductivity and stability were incorporated into lithium-graphite cells for evaluation. Using various electrochemical methods, including ac impedence and DC micropolarization techniques, the film formation characteristics of graphite electrodes in contact with various lectrolyte formulations was investigated.

Smart, M. C.↗
NASA NTRS2000

Treatability Study of Pentaborane(9)

Procedures for the safe destruction of liquid pentaborane(9), B5H9, by solvolysis were investigated. The objective of the study was to establish the optimum conditions for a pilot plant operation that would use water, or alcohol, or water-alcohol mixtures as the solvolysis reagent. Small amounts of B5H9 sprayed from a syringe will not necessarily enflame, nor will a small pool on a spot plate. Therefore, a procedure was developed to reproducibly demonstrate the flammability of B5H9. In these tests every sample of neat B5H9 ignited and burned with a very sooty flame till the sample was consumed. The spontaneous self-ignition of B5H9 was quenched by the addition of small concentrations of ethers THF (tetrahydrofuran) or DME (1,2-dimethoxy ethane). It was found that ten percent (volume) of either provided total quenching with a large margin of safety. When these stabilized solutions were exposed to air, they decomposed and evaporated leaving a residue that was identified by nuclear magnetic resonance (NMR) analysis as boric acid. Most of the laboratory solvolysis experiments used the 90 percent B5H9, 10 percent THF solution. This mixture was safer to handle and its solvolysis reactivity was virtually identical to that of 100 percent B5H9. Reaction rates were analyzed by measurement of hydrogen evolved during the solvolysis reactions. In terms of the minimum overall complete reaction time, the data indicate that 50/50 alcohol/water is the optimum solvolysis reagent. This reaction produced a mixture of boric acid, B(OH)3, and triethoxyborane, B(OEt)3[Et = C2H5], and mixed exchange derivatives thereof.

McDonald, Joseph K.↗
NASA NTRS2000

Treatability Study of Pentaborane(9)

Procedures for the safe destruction of liquid pentaborane(9), B5H9, by solvolysis were investigated. The objective of the study was to establish the optimum conditions for a pilot plant operation that would use water, or alcohol, or water-alcohol mixtures as the solvolysis reagent Small amounts of B5H9 sprayed from a syringe will not necessarily enflame, nor will a small pool on a spot plate. Therefore, a procedure was developed to reproducibly demonstrate the flammability of B5H9 In these tests every sample of neat B5H9 ignited and burned with a very sooty flame till the sample was consumed. The spontaneous self-ignition of B5H9 was quenched by the addition of small concentrations of the ethers THF (tetrahydrofuran) or DME (1,2-dimethoxy ethane). It was found that 10% (volume) of either provided total quenching with a large margin of safety. When these stabilized solutions were exposed to air, they decomposed and evaporated leaving a residue that was identified by NMR analysis as boric acid. Most of the laboratory solvolysis experiments used the 90% B5H9, 10% THF solution. This mixture was safer to handle and its solvolysis reactivity was virtually identical to that of 100% B5H9. Reaction rates were analyzed by measurement of hydrogen evolved during the solvolysis reactions. In terms of the minimum overall complete reaction time, the data indicate that 50150 alcohol/water is the optimum solvolysis reagent. This reaction produced a mixture of boric acid, B(OH)3, and triethoxyborane, B(OEt)3 [Et = C2H5], and mixed exchange derivatives thereof.

McDonald, Joseph K.↗
NASA NTRS1994

Dielectric Properties of Poly(ethylene oxide) from Molecular Dynamics Simulations

The order, conformations and dynamics of poly(oxyethylene) (POE) melts have been investigated through molecular dynamics simulations. The potential energy functions were determined from detailed ab initio electronic structure calculations of the conformational energies of the model molecules 1,2-dimethoxyethane (DME) and diethylether. The x-ray structure factor for POE from simulation will be compared to experiment. In terms of conformation, simulations reveal that chains are extended in the melt relative to isolated chains due to the presence of strong intermolecular O...H interactions, which occur at the expense of intramolecular O...H interactions. Conformational dynamics about the C-C bond were found to be significantly faster than in polymethylene, while conformational dynamics about the C-O bond even faster than the C-C dynamics. The faster local dynamics in POE relative to polymethylene is consistent with C-13 NMR spin-lattice relaxation experiments. Conformational transitions showed significant second-neighbor correlation, as was found for polymethylene. This correlation of transitions with C-C neighbors was found to be reduced relative to C-O neighbors. Dielectric relaxation from simulation will also be compared with experiment.

Smith, Grant D.↗
NASA NTRS2002

Ionospheric Electron/Ion Densities Temperatures on CD-ROM and WWW

As part of this project a large volume of ionospheric satellite insitu data from the sixties, seventies and early eighties were made accessible online in ASCII format for public use. This includes 14 data sets from the BE-B, Alouette 2, DME-A, AE-B, ISIS-1, ISIS-2, OGO-6, DE-2, AEROS-A, AE-C, AE-D, AE-E, and Hinotori satellites. The original data existed in various machine-specific, highly compressed, binary encoding on 7-, or 9-track magnetic tapes. The data were decoded and converted to a common ASCII data format, solar and magnetic indices were added, and some quality control measures were taken. The original intent of producing CD-ROMs with these data was overtaken by the rapid development of the Internet. Most users now prefer to obtain the data directly online and greatly value WWW-interfaces to browse, plot and subset the data. Accordingly the data were made available online on the anonymous ftp site of NASA's National Space Science Data Center (NSSDC) at ftp://nssdcftp.gsfc.nasa.gov/spacecraft data/ and on NSSDC's ATMOWeb (http://nssdc.gsfc.nasa.gov/atmoweb/), a WWW-interface for plotting, subsetting, and downloading the data. Several new features were implemented into ATMOWeb as part of this project including a filtering and scatter plot capability. The availability of this new database and WWW system was announced through several electronic mailer (AGU, CEDAR, IRI, etc) and through talks and posters during scientific meetings.

Bilitza, Dieter↗
NASA NTRS2003

Simulating the Effect of Space Vehicle Environments on Directional Solidification of a Binary Alloy

Space microgravity missions are designed to provide a microgravity environment for scientific experiments, but these missions cannot provide a perfect environment, due to vibrations caused by crew activity, on-board experiments, support systems (pumps, fans, etc.), periodic orbital maneuvers, and water dumps. Therefore, it is necessary to predict the impact of these vibrations on space experiments, prior to performing them. Simulations were conducted to study the effect of the vibrations on the directional solidification of a dendritic alloy. Finite element ca!cu!attie?ls were dme with a simd2titcr based on a continuum model of dendritic solidification, using the Fractional Step Method (FSM). The FSM splits the solution of the momentum equation into two steps: the viscous intermediate step, which does not enforce continuity; and the inviscid projection step, which calculates the pressure and enforces continuity. The FSM provides significant computational benefits for predicting flows in a directionally solidified alloy, compared to other methods presently employed, because of the efficiency gains in the uncoupled solution of velocity and pressure. finite differences, arises when the interdendritic liquid reaches the eutectic temperature and concentration. When a node reaches eutectic temperature, it is assumed that the solidification of the eutectic liquid continues at constant temperature until all the eutectic is solidified. With this approach, solidification is not achieved continuously across an element; rather, the element is not considered solidified until the eutectic isotherm overtakes the top nodes. For microgravity simulations, where the convection is driven by shrinkage, it introduces large variations in the fluid velocity. When the eutectic isotherm reaches a node, all the eutectic must be solidified in a short period, causing an abrupt increase in velocity. To overcome this difficulty, we employed a scheme to numerically predict a more accurate value for the rate of change of fraction of liquid as the liquid in an element solidifies. The new method enables us to contrast results of simulations in which the alloy is subjected to no gravity or a steady-state acceleration versus simulations when the alloy is subjected to vibration disturbances; therefore, the effect of vibration disturbances can be assessed more accurately. To assess the impact of these vibration-perturbations, transient accelerometer data from a space shuttle mission are used as inputs for the simulation model. These on-orbit acceleration data were obtained from the Microgravity Science Division at Glenn Research Center (GRC- MSD) and are applied to the buoyancy term of the momentum equation in a simulation of a Pb-5.8 wt. % Sb alloy that solidifies in a thermal gradient of 4000 K/m and a translation velocity of 3 p d s . Figure 2 shows the vertical velocity of a node that begins in the all-liquid region and subsequently solidifies; the vibrations are applied at 5000 seconds in this simulation. An important difficulty, common to all solidification models based on finite elements or 2 The magnitudes of the velocity oscillations that are vibration-induced are very small and acceptable. The biggest concern is whether the concentration of the liquid near the dendrite tips is distorted because of the vibration-induced perturbations. Results for this case show no concentration oscillations present in the all-liquid region.

Westra, D. G.↗
NASA NTRS2005

757 Path Loss Measurements

Path Loss Measurements were obtained on three (3) GPS equipped 757 aircraft. Systems measured were Marker Beacon, LOC, VOR, VHF (3), Glide Slope, ATC (2), DME (2), TCAS, and GPS. This data will provide the basis for assessing the EMI (Electromagnetic Interference) safety margins of comm/nav (communication and navigation) systems to portable electronic device emissions. These Portable Electronic Devices (PEDs) include all devices operated in or around the aircraft by crews, passengers, servicing personnel, as well as the general public in the airport terminals. EMI assessment capability is an important step in determining if one system-wide PED EMI policy is appropriate. This data may also be used comparatively with theoretical analysis and computer modeling data sponsored by NASA Langley Research Center and others.

Horton, Kent↗
NASA NTRS2010

Propulsion Risk Reduction Activities for Non-Toxic Cryogenic Propulsion

The Propulsion and Cryogenics Advanced Development (PCAD) Project s primary objective is to develop propulsion system technologies for non-toxic or "green" propellants. The PCAD project focuses on the development of non-toxic propulsion technologies needed to provide necessary data and relevant experience to support informed decisions on implementation of non-toxic propellants for space missions. Implementation of non-toxic propellants in high performance propulsion systems offers NASA an opportunity to consider other options than current hypergolic propellants. The PCAD Project is emphasizing technology efforts in reaction control system (RCS) thruster designs, ascent main engines (AME), and descent main engines (DME). PCAD has a series of tasks and contracts to conduct risk reduction and/or retirement activities to demonstrate that non-toxic cryogenic propellants can be a feasible option for space missions. Work has focused on 1) reducing the risk of liquid oxygen/liquid methane ignition, demonstrating the key enabling technologies, and validating performance levels for reaction control engines for use on descent and ascent stages; 2) demonstrating the key enabling technologies and validating performance levels for liquid oxygen/liquid methane ascent engines; and 3) demonstrating the key enabling technologies and validating performance levels for deep throttling liquid oxygen/liquid hydrogen descent engines. The progress of these risk reduction and/or retirement activities will be presented.

Smith, Timothy D.↗
NASA NTRS2010

Propulsion Risk Reduction Activities for Nontoxic Cryogenic Propulsion

The Propulsion and Cryogenics Advanced Development (PCAD) Project s primary objective is to develop propulsion system technologies for nontoxic or "green" propellants. The PCAD project focuses on the development of nontoxic propulsion technologies needed to provide necessary data and relevant experience to support informed decisions on implementation of nontoxic propellants for space missions. Implementation of nontoxic propellants in high performance propulsion systems offers NASA an opportunity to consider other options than current hypergolic propellants. The PCAD Project is emphasizing technology efforts in reaction control system (RCS) thruster designs, ascent main engines (AME), and descent main engines (DME). PCAD has a series of tasks and contracts to conduct risk reduction and/or retirement activities to demonstrate that nontoxic cryogenic propellants can be a feasible option for space missions. Work has focused on 1) reducing the risk of liquid oxygen/liquid methane ignition, demonstrating the key enabling technologies, and validating performance levels for reaction control engines for use on descent and ascent stages; 2) demonstrating the key enabling technologies and validating performance levels for liquid oxygen/liquid methane ascent engines; and 3) demonstrating the key enabling technologies and validating performance levels for deep throttling liquid oxygen/liquid hydrogen descent engines. The progress of these risk reduction and/or retirement activities will be presented.

Smith, Timothy D.↗
NASA NTRS2013

A Framework to Debug Diagnostic Matrices

Diagnostics is an important concept in system health and monitoring of space operations. Many of the existing diagnostic algorithms utilize system knowledge in the form of diagnostic matrix (D-matrix, also popularly known as diagnostic dictionary, fault signature matrix or reachability matrix) gleaned from physical models. But, sometimes, this may not be coherent to obtain high diagnostic performance. In such a case, it is important to modify this D-matrix based on knowledge obtained from other sources such as time-series data stream (simulated or maintenance data) within the context of a framework that includes the diagnostic/inference algorithm. A systematic and sequential update procedure, diagnostic modeling evaluator (DME) is proposed to modify D-matrix and wrapper logic considering least expensive solution first. This iterative procedure includes conditions ranging from modifying 0s and 1s in the matrix, or adding/removing the rows (failure sources) columns (tests). We will experiment this framework on datasets from DX challenge 2009.

Model-based↗
NASA NTRS2014

Millimeter- and Submillimeter-Wave Remote Sensing Using Small Satellites

Cloud ice properties and processes play fundamental roles in atmospheric radiation and precipitation. Limited knowledge and poor representation of clouds in global climate models have led to large uncertainties about cloud feedback processes under climate change. Ice clouds have been used as a tuning parameter in the models to force agreement with observations of the radiation budget at the top of the atmosphere, and precipitation at the bottom. The lack of ice cloud measurements has left the cloud processes at intermediate altitudes unconstrained. Millimeter (mm) and submillimeter (submm)-wave radiometry is widely recognized for its potential to fill the cloud measurement gap in the middle and upper troposphere. Analyses have shown that channels from 183900 GHz offer good sensitivity to ice cloud scattering and can provide ice water path (IWP) products to an accuracy of 25 by simultaneously retrieving ice particle size (Dme) and IWP. Therefore, it is highly desirable to develop a cost-effective, compact mm/submm-wave instrument for cloud observations that can be deployed on future small satellites.This paper presents a conceptual study for a mm/submm-wave instrument for multispectral measurements of ice clouds. It discusses previous work at these frequencies by NASA Goddard Space Flight Center (GSFC) and the current instrument study, as well as receiver architectures and their anticipated performance. And finally, it describes a microsatellite prototype intended for use with this mm/submm-wave instrument.

small satellites↗
NASA NTRS2018

Transition Metal Oxides as Cathodes in Li-O2 battery: A First Principles Investigation

Li-O2 batteries have traditionally used carbon based electrodes (graphite, buckypaper) as the cathode of choice due to its good electrical conductivity, stability against non-aqueous electrolytes like Dimethyl ether (DME) and ease of handling. But, the carbon cathode also leads to formation of carbonate by-products that increase overpotentials during charging leading to degradation of cathode and reduction of cyclability. In this work, we investigate some of the well-known oxides as cathodes with focus on the interface between the oxide surfaces and the discharge product: Li2O2, in the Li-O2 battery using first principles computations. Our results show that attention must be paid on choosing the appropriate surface of the oxides. We extend the analysis to suggest other possible oxide chemistries that should be investigated as cathodes in Li-O2 batteries.

Li-O2 battery↗
NASA NTRS2018

Molecular Dynamics Simulations of Liquid and Polymer Electrolytes for Energy Storage Devices

Advancing beyond current lithium-ion technology is necessary in order to enable energy storage devices for electric airplanes. Electrolyte stability is a key limiting factor, yet the design of improved electrolytes remains a formidable challenge. Molecular dynamics (MD) simulations are a powerful tool for studying electrolytes, since they can be used to evaluate structural, thermodynamic, and transport properties, and can provide molecular-level detail often inaccessible to experimental techniques. Our computational materials groups at the NASA Ames Research Center has developed models and methods to accurately simulate both liquid and polymer electrolytes.We report the results from atomistic MD simulations of several electrolyte materials, with lithium salts dissolved in ionic liquids, dimethoxyethane (DME), and polyethylene oxide (PEO). For improved accuracy, we employ polarizable models, where each atom is given an environment-dependent atomic dipole. The simulations accurately predict bulk transport properties, including viscosity, diffusion, and ionic conductivity, in quantitative agreement with available experimental data. Moreover, the simulations provide important insights into the solvation structure of the lithium ions.We also report the results from coarse-grained MD simulations of polyanion electrolytes. In order to more efficiently capture the longer length- and time-scales of these systems, we employ a generic bead-spring model. These simulations provide important insight into how the polymer chain architecture and ionic interaction strengths affect the ionic aggregation behavior and cation dynamics. Despite the simplicity of the model, the simulations yield qualitative agreement with experimental data for similar systems.

Abbott, Lauren J.↗