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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Combined Experimental and Computational Efforts to Establish Ion Mobility, Solubility and Stability of Functional Liquids for Electrochemical Energy Storage

This work provides a computation-driven investigation of the stability of organic electrolytes for lithium-air batteries. Electrolyte instability is currently a key challenge that limits practical use of aprotic Li-air batteries, and the chemical processes that cause this instability are often kinetically-driven. Computational screening for kinetic stability involves the determination of reaction barriers for the numerous potential reaction mechanisms, barriers that are challenging to calculate due to the difficulty of locating transition state structures. Here we screen a broad set of substituted electrolytes for susceptibility to nucleophilic attack by superoxide. We find that carbonates are not typically expected to be stable and that sulfones are generally stable, validating literature trends. We study the effects of chemical functionalization with electron-donating and withdrawing groups and their interplay with steric factors, identifying functional groups and other chemical modifications that increase stability in these groups. User-input driven transition state identification is used for these initial calculations, and an automated computational pipeline is subsequently presented and validated as a means to perform further high-throughput searches across mechanisms and chemistries. The pipeline integrates cheminformatics-based reaction encoding, relaxed potential energy scans, and nudged elastic band calculations for an end-to-end approach to barrier calculations. We review this automated search approach and its current limitations, and discuss challenges and further work.

25 ENERGY STORAGE↗
DOE OSTI2022

Livewire Data Platform-A Solution for Energy Efficient Mobility Systems (EEMS) Data Sharing

This presentation is an overview of progress made on the Livewire Data Platform since June 2021. Livewire is a publicly accessible platform for sharing energy efficiency and mobility research data funded by DOE's Vehicle Technologies Office. Core services and platform capabilities of Livewire include: Free, secure data storage; Access management that allows data owners to control who sees their data; Data collection and preservation; Quality characterization; Detailed access and download metrics; and Increased visibility of projects and data.

energy efficiency mobility↗
NASA NTRS1985

A computer program for determining the electrophoretic mobility of cells in a rectangular chamber during asymmetric electroosmotic flow

In the field of cell electrophoresis, computer programs have been used for the estimation of zeta potential and surface charge density of specific charged chemical species from electrophoretic mobility data. The union of computer and microscope cell electrophoresis in the laboratory has yielded several satisfying results. The method organizes and error checks these data and stores them on permanent file for future reference or reanalysis. This computer analysis, accomplished in two steps by two main programs and a major subroutine, provides a quick, useful and realistic presentation of mobility data in histogram form, and is appropriate for any microelectrophoretic work using rectangular chambers. Computer program 1 is the first step of two in the analysis of mobility data. Program 2 consists of the main program, POLY2, which fits a least squares parabola to the apparent mobility data generated by Program 1, and the subroutine EXTRA which determines actual cell mobilities using the regression curve equation.

Source record↗
DOE OSTI2017

Enhancing reproducibility in scientific computing: Metrics and registry for Singularity containers

Here we present Singularity Hub, a framework to build and deploy Singularity containers for mobility of compute, and the singularity-python software with novel metrics for assessing reproducibility of such containers. Singularity containers make it possible for scientists and developers to package reproducible software, and Singularity Hub adds automation to this workflow by building, capturing metadata for, visualizing, and serving containers programmatically. Our novel metrics, based on custom filters of content hashes of container contents, allow for comparison of an entire container, including operating system, custom software, and metadata. First we will review Singularity Hub’s primary use cases and how the infrastructure has been designed to support modern, common workflows. Next, we conduct three analyses to demonstrate build consistency, reproducibility metric and performance and interpretability, and potential for discovery. This is the first effort to demonstrate a rigorous assessment of measurable similarity between containers and operating systems. We provide these capabilities within Singularity Hub, as well as the source software singularity-python that provides the underlying functionality. Singularity Hub is available at https://singularity-hub.org, and we are excited to provide it as an openly available platform for building, and deploying scientific containers.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Mixed-Domain Charge Transport in S-Se Alloys as a Li-S Battery Cathode Material

Lithium-sulfur batteries are emerging candidate systems for the next-generation long-range electric aircraft application owing to their potential to deliver high energy density per weight. Their cathodes are to be made primarily with sulfur, but sulfur by itself has much too low electron conductivity to serve as a useful cathode. An idea that has been suggested to overcome this bottleneck is to alloy sulfur with selenium in the hope that electron mobility, which is thought to improve charge transport at some expense of increased weight and reduced energy density. However, understanding of these alloy structures and their transport mechanism is insufficient, and electron mobility at varying degrees of selenium content is not well charted, which are critical for determining the optimum selenium content and testing whether this strategy is generally feasible. The difficulty of computationally characterizing these alloy systems is rooted in the structure. The structures of both sulfur and selenium exhibit eight-atom rings that pack together in various orientations to form their respective crystals. For one, because these crystals (and presumably their alloys as well) feature multiple polymorphs such that their structural coherence is rather unclear. Secondly, these are also relatively large systems (32 atoms per cell) with low-symmetry, which complicate computation both in terms of accuracy and efficiency. Thirdly, such semi-molecular, semi-crystalline structures lead to a combination of band-transport characteristics and hopping-transport characteristics, each of which is a domain with its own physics and set of computational, theoretical challenges. In addition, there is a general dearth of experimental transport data for sulfur-selenium alloys. In this study, we make a comprehensive attempt to tackle this problem using a wide array of first-principles methods. We generate special quasirandom structures to simulate alloy structures, and compute their first-principles Raman spectra for comparison with experimental data to ensure their structural soundness. We then proceed to use recently developed, state-of-the-art tool (AMSET) in order to efficiently compute electronic mobilities under band transport of pure sulfur, pure selenium, as well as their alloys of various compositions at a reasonable accuracy. We then sample numerous dimer configurations of nearest-neighbor eight-atom-ring-pairs and compute electronic hopping rates between them, which yields hopping mobility. A combination of these efforts lead to a general mapping of electron transport behaviors throughout the alloy range. Preliminary results show that introduction of selenium into sulfur initially damages electron mobility due to disorder but eventually improves it beyond that of pure sulfur with additional selenium content, ultimately peaking at the pure-selenium limit. Band transport dominates for holes in sulfur and electrons in selenium, but in all other cases, hopping transport is dominant. Ongoing efforts include determination of charge concentration and conductivity, as well as performing multiphysics modeling to determine the optimum selenium content for best tradeoff between conductivity and energy density for aircraft range.

Junsoo Park↗
NASA NTRSDate not supplied

Multi-Fidelity Computational Analysis of a Quiet Single-Main Rotor Helicopter for Air Taxi Operations

A multi-fidelity computational study has been conducted on NASA’s quiet single-main rotor helicopter concept for urban air mobility using computational fluid dynamics and rotorcraft comprehensive analysis tools. Two approaches have been followed in order to simulate the rotor flows: (1) a rotor disk model, which models the rotors as source terms, and (2) a high-fidelity approach using high-order accurate schemes and dual-time stepping, which simulates the rotor with its individual rotating blade grids. The delayed detached-eddy simulation model has been employed. A loose-coupling approach between the flow solver and a rotorcraft comprehensive code is utilized to include vehicle trim and motion variables. The quiet single-main rotor helicopter is one of the conceptual designs intended to focus and guide NASA’s research activities in support of aircraft development for vertical take-off and landing air taxi operations.

RVLT↗
NASA NTRS1972

Mobilities of polyatomic ions in gases - Core model.

A core model, consisting of a (12-4) central potential displaced from the origin, is suggested as a representation of the interaction of polyatomic ions with neutral molecules. The diffusion collision integral, which describes ion mobility, is computed and tabulated as a function of temperature and core size. The addition of the core reduces the maximum in the mobility against temperature curve, and eventually reduces the mobility below its polarization limit at all temperatures. These results are in accord with limited available experimental data. Comparison is made with other models of ion-neutral interactions.

Mason, E. A.↗
NASA NTRS1995

Coordinated Control Of Mobile Robotic Manipulators

Computationally efficient scheme developed for on-line coordinated control of both manipulation and mobility of robots that include manipulator arms mounted on mobile bases. Applicable to variety of mobile robotic manipulators, including robots that move along tracks (typically, painting and welding robots), robots mounted on gantries and capable of moving in all three dimensions, wheeled robots, and compound robots (consisting of robots mounted on other robots). Theoretical basis discussed in several prior articles in NASA Tech Briefs, including "Increasing the Dexterity of Redundant Robots" (NPO-17801), "Redundant Robot Can Avoid Obstacles" (NPO-17852), "Configuration-Control Scheme Copes With Singularities" (NPO-18556), "More Uses for Configuration Control of Robots" (NPO-18607/NPO-18608).

Seraji, Homayoun↗
NASA NTRS1995

Unified Approach To Control Of Motions Of Mobile Robots

Improved computationally efficient scheme developed for on-line coordinated control of both manipulation and mobility of robots that include manipulator arms mounted on mobile bases. Present scheme similar to one described in "Coordinated Control of Mobile Robotic Manipulators" (NPO-19109). Both schemes based on configuration-control formalism. Present one incorporates explicit distinction between holonomic and nonholonomic constraints. Several other prior articles in NASA Tech Briefs discussed aspects of configuration-control formalism. These include "Increasing the Dexterity of Redundant Robots" (NPO-17801), "Redundant Robot Can Avoid Obstacles" (NPO-17852), "Configuration-Control Scheme Copes with Singularities" (NPO-18556), "More Uses for Configuration Control of Robots" (NPO-18607/NPO-18608).

Seraji, Homayoun↗
DOE OSTI2018

Mobility and clustering of barium ions and dications in high-pressure xenon gas

The clustering and drift properties of barium ions in xenon gas are explored theoretically, using density-functional theory and computational ion mobility theory, with the goal of better understanding barium ion transport for neutrinoless double beta decay. Here, we derive the equilibrium conformations, energies, and entropies of molecular ions in the Ba + -Xe and Ba 2 + -Xe systems, which yield a predictive model of cluster formation in high-pressure gas. In this work, we calculate ion-neutral interaction potential curves for these species and use them to predict effective molecular ion mobilities. Our calculation consistently reproduces experimental data on effective mobility and molecular ion formation for the Ba + system, and predicts strong cluster formation in the Ba 2 + system, dominated by stable [ BaXe 6 ] 2 + , [ BaXe 7 ] 2 + , [ BaXe 8 ] 2 + , and [ BaXe 9 ] 2 + complexes in the range of interest. Some implications for barium tagging in gas-phase neutrinoless double beta decay experiments are discussed, and the first predictions of pressure-dependent mobility of the doubly charged Ba 2 + species are presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1976

Automatic control of a mobile Viking lander on the surface of Mars

A mobile lander system is being considered for use in a possible follow-on mission to the Viking '75 landings on Mars. A mobile Viking lander, which could be launched as early as the 1979 opportunity, would be capable of traversing 100 m to 1 km per day on a commanded heading while sensing hazards and performing avoidance maneuvers. The degree of autonomous control, and consequently the daily traverse range, is still under study. The mobility concept requires the addition of: (1) track-laying or wheel units in place of the Viking Lander footpads, (2) a set of hazard and navigation sensors, and (3) a mobility control computer capability. The technology required to develop these three subsystems is available today. The principal objective of current design studies, as described in this paper, is to define a mobile lander system that will demonstrate high reliability and fail-safe hazard avoidance while achieving range- and terrain-handling capabilities which satisfy the Mars exploration science requirements.

Moore, J.↗
NASA NTRSDate not supplied

Fundamental Aeroelastic Analysis of an Urban Air Mobility Rotor

A computational investigation was conducted of the aeroelastic characteristics of a representative rotor typical of aircraft for Urban Air Mobility. A rotorcraft comprehensive analysis was used to examine the aeroelastic characteristics of the model, both in hover and in forward flight. Throughout the study, parameters examined included rotor rotational speed, forward flight speed, blade torsion stiffness, and chordwise locations of the blade elastic axis and center of gravity. Three sets of airfoil properties were analyzed: NACA 0012, VR8, and VR12. For hover, the effect of dynamic inflow was studied via a comparison of uniform inflow and dynamic inflow models. Thrust coefficient and blade tip twist were analyzed to ascertain performance characteristics, and eigen analysis was employed to determine stability. For the forward flight cases, rpm and forward flight speed were swept separately, and the effect of each on performance and stability was assessed. Thrust coefficient and mean drag coefficient were used to evaluate performance of the rotor, and eigen analysis was invoked to study rotor stability. Forward flight stability results generated via a constant coefficient analysis were compared with results generated via Floquet Theory.

Fundamental Aeroelastic Analysis↗
NASA NTRS2012

The Mobile Chamber

A document discusses a simulation chamber that represents a shift from the thermal-vacuum chamber stereotype. This innovation, currently in development, combines the capabilities of space simulation chambers, the user-friendliness of modern-day electronics, and the modularity of plug-and-play computing. The Mobile Chamber is a customized test chamber that can be deployed with great ease, and is capable of bringing payloads at temperatures down to 20 K, in high vacuum, and with the desired metrology instruments integrated to the systems control. Flexure plans to lease Mobile Chambers, making them affordable for smaller budgets and available to a larger customer base. A key feature of this design will be an Apple iPad-like user interface that allows someone with minimal training to control the environment inside the chamber, and to simulate the required extreme environments. The feedback of thermal, pressure, and other measurements is delivered in a 3D CAD model of the chamber's payload and support hardware. This GUI will provide the user with a better understanding of the payload than any existing thermal-vacuum system.

Scharfstein, Gregory↗
NASA NTRS2004

High Temperature Polymers for use in Fuel Cells

NASA Glenn Research Center (GRC) is currently working on polymers for fuel cell and lithium battery applications. The desire for more efficient, higher power density, and a lower environmental impact power sources has led to interest in proton exchanges membrane fuels cells (PEMFC) and lithium batteries. A PEMFC has many advantages as a power source. The fuel cell uses oxygen and hydrogen as reactants. The resulting products are electricity, heat, and water. The PEMFC consists of electrodes with a catalyst, and an electrolyte. The electrolyte is an ion-conducting polymer that transports protons from the anode to the cathode. Typically, a PEMFC is operated at a temperature of about 80 C. There is intense interest in developing a fuel cell membrane that can operate at higher temperatures in the range of 80 C- 120 C. Operating the he1 cell at higher temperatures increases the kinetics of the fuel cell reaction as well as decreasing the susceptibility of the catalyst to be poisoned by impurities. Currently, Nafion made by Dupont is the most widely used polymer membrane in PEMFC. Nafion does not function well above 80 C due to a significant decrease in the conductivity of the membrane from a loss of hydration. In addition to the loss of conductivity at high temperatures, the long term stability and relatively high cost of Nafion have stimulated many researches to find a substitute for Nafion. Lithium ion batteries are popular for use in portable electronic devices, such as laptop computers and mobile phones. The high power density of lithium batteries makes them ideal for the high power demand of today s advanced electronics. NASA is developing a solid polymer electrolyte that can be used for lithium batteries. Solid polymer electrolytes have many advantages over the current gel or liquid based systems that are used currently. Among these advantages are the potential for increased power density and design flexibility. Automobiles, computers, and cell phones require highly efficient power density for lowering emissions and meeting increasing consumer demands. Many of the solutions can be provided by proton exchange membrane fuel cells and lithium batteries. NASA Glenn Research Center has recognized this need, and is presently engaged in a solution. The goals for the summer include mastering synthesis techniques, understanding the reactions occurring during the synthesis, and characterizing the resulting polymer membranes using NMR, DSC, and TGA for the PEMFC and lithium batteries.

Peplowski, Katherine M.↗
DOE OSTI2018

Genotoxic and carcinogenic effects of non-ionizing electromagnetic fields

Highlights: • Public concern over the effects of EMF on cancer is growing. • In vitro and in vivo experiments concerning ELF and EMF have elicited contradictory results. • Epidemiological studies may help us to understand the genotoxic and carcinogenic effects of EMF. • Do adverse effects differ depending on the EMF frequency involved? New technologies in electronics and communications are continually emerging. An increasing use of these electronic devices such as mobile phone, computer, wireless fidelity connectors or cellular towers is raising questions concerning whether they have an adverse effect on the body. Exposure to electromagnetic fields (EMF) is frequently suggested to have adverse health effects on humans and other organisms. This idea has been reported in many studies. In contrast, the therapeutic effects of EMF on different organs have also been reported. Research findings are inconsistent. This has given rise to very profound discrepancies. The duration and frequency of mobile phone calls and the association observed with various health effects has raised serious concerns due to the frequency with which these devices are used and the way they are held close to the head. The present review assesses the results of in vitro, in vivo, experimental, and epidemiological studies. The purpose of the study is to assess data concerning the carcinogenic and genotoxic effects of non-ionizing EMF. The major genotoxic and carcinogenic effects of EMF, divided into subsections as low frequency effects and radiofrequency effects, were reviewed. The inconsistent results between similar studies and the same research groups have made it very difficult to make any comprehensive interpretation. However, evaluation of current studies suggests that EMF may represent a serious source of concern and may be hazardous to living organisms.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2023

Livewire Data Platform-A Solution for Energy Efficient Mobility Systems (EEMS) Data Sharing

This presentation is an overview of progress made on the Livewire Data Platform since June 2022. Livewire is a publicly accessible platform for sharing energy efficiency and mobility research data funded by DOE's Vehicle Technologies Office. Core services and platform capabilities of Livewire include: Free, secure data storage; Access management that allows data owners to control who sees their data; Data collection and preservation; Quality characterization; Detailed access and download metrics; and Increased visibility of projects and data. Anyone can create an account and access data at https://livewire.energy.gov/.

energy efficiency↗
DOE OSTI2018

Flying Cages in Traveling Wave Ion Mobility: Influence of the Instrumental Parameters on the Topology of the Host–Guest Complexes

Supramolecular mass spectrometry has emerged in the last decade as an orthogonal method to access, at the molecular level, the structures of noncovalent complexes extracted from the condensed phase to the rarefied gas phase using electrospray ionization. It is often considered that the soft nature of the ESI source confers to the method the capability to generate structural data comparable to those in the condensed phase. In the present paper, using the ammonium ion/cucurbituril combination as a model system, we investigate using ion mobility and computational chemistry the influence of the instrumental parameters on the topology, i.e., internal versus external association, of gaseous host/guest complex ions. MS and theoretical data are confronted to condensed phase data derived from nuclear magnetic resonance spectroscopy to assess whether the instrumental parameters can play an insidious role when trying to derive condensed phase data from mass spectrometry results. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

EVSE Cybersecurity and Resilience

Consequence-driven Cybersecurity Analysis for Extreme Fast Charging Electric Vehicle Infrastructure Electric vehicle (EV) development and associated charging infrastructure are expected to advance rapidly. Thirty percent of all global vehicle sales may be EVs and hybrid EVs by 2025, and they will rely on increasingly sophisticated strategies for grid integration. Next-generation EV charging infrastructure is expected to include interconnected renewable resources, such as photovoltaic (PV) arrays and battery storage systems, along with grid-edge devices. Although distributed energy resources (DERs) are useful in several ways, such as peak shaving at high demand times and backup supply for added resilience, the integration of vehicle charging and DERs could create more avenues for cyberattack. Physical and/or remote access to EV charging station components, including charge ports, power electronics, controllers, and local generation (e.g., PV and energy storage) could be paths to cause power fluctuations, leading to altered operations at the charging station, escalated privileges to administrative systems, exfiltration of financial information (including personally identifiable information), and reduced grid stability. One compromised EV supply equipment component can open the door to a variety of exploitable vulnerabilities. Cloud computing and mobile application control have the potential to expand the threat surface to non-repudiation and firmware integrity challenges. Vendor clouds have access to hundreds of chargers, and if compromised, can scale the attack surface exponentially. The high power and voltage levels of xFC infrastructure (e.g., 400 kW at 1000- V DC) increase the hazards and ability to impact the grid and vehicles more than lower-power charging systems. Legacy communications systems and protocols could also put EV infrastructure at risk of cyberattacks requiring a robust patch management process. Communications networks link EVs and chargers to several stakeholders - including charging station operators, grid operators, vendors/manufacturers, and aggregators - who have both physical and network access to share information for control, monitoring, and analytics. Information in these networks that is vulnerable to compromise includes the state of charge, charging duration, payment information, electricity price, and load control. Analyzing and prioritizing these interconnections risks could help address cybersecurity related to data leakage and manipulation.

charging↗