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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Sulfurized Polyacrylonitrile for High-Performance Lithium–Sulfur Batteries: In-Depth Computational Approach Revealing Multiple Sulfur’s Reduction Pathways and Hidden Li + Storage Mechanisms for Extra Discharge Capacity

Like no other sulfur host material, polyacrylonitrile-derived sulfurized carbon (SPAN) promises improved electrochemical performance for lithium–sulfur batteries, based on its compatibility with carbonate solvents and ability to prevent self-discharge and shuttle effect. However, a complete understanding of the SPAN’s lithiation mechanism is still missing because its structural features vary widely with synthesis conditions, and its electrochemical performance deviates from elemental sulfur. This study continues our research on the elucidation of the SPAN’s structural characteristics and lithiation mechanisms via computational approaches. Here, our models reproduce most experimental data regarding carbon’s graphitization level and conjugated ordering, sulfur–carbon covalent bonding, sulfur loading, and elemental composition. Our simulations emulate the discharge voltage observed in experiments for the first discharge, which reveals that sulfur follows multiple reduction pathways based on its interaction with the carbon backbone. Sulfur reduction takes place above 1.0 V vs Li/Li + mostly in the SPAN-like material, with no long-chain lithium polysulfide formation. Below 1.0 V vs Li/Li + , the backbone’s electrochemical activity occurs via multiple C–Li and N–Li interactions, mostly with edge carbon atoms and pyridinic nitrogen. Moreover, we identify Li + binding sites throughout the graphitized backbone that might lead to prohibited energy costs for Li + deintercalation, which may explain the irreversible capacity loss between the first and second discharges. This work improves understanding of lithiation mechanisms in sulfurized carbon, which is useful for rationally designing SPAN synthesis pathways tailored to increase sulfur loading and enhanced electrochemical performance.

25 ENERGY STORAGE↗
DOE OSTI2023

Tuning Bulk Redox and Altering Interfacial Reactivity in Highly Fluorinated Cation-Disordered Rocksalt Cathodes

Lithium-excess, cation-disordered rocksalt (DRX) materials have been subject to intense scrutiny and development in recent years as potential cathode materials for Li-ion batteries. Despite their compositional flexibility and high initial capacity, they suffer from poorly understood parasitic degradation reactions at the cathode-electrolyte interface. These interfacial degradation reactions deteriorate both the DRX material and electrolyte, ultimately leading to capacity fade and voltage hysteresis during cycling. In this work, differential electrochemical mass spectrometry (DEMS) and titration mass spectrometry are combined to quantify the extent of bulk redox and surface degradation reactions for a set of Mn 2+/4+ -based DRX oxyfluorides during initial cycling with a high-voltage charging cutoff (4.8 V vs Li/Li + ). Increasing the fluorine content from 7.5 to 33.75% is shown to diminish oxygen redox and suppresses high-voltage O 2 evolution from the DRX surface. Additionally, electrolyte degradation processes resulting in the formation of both gaseous species and electrolyte-soluble protic species are observed. Subsequently, DEMS is paired with a fluoride-scavenging additive to demonstrate that increasing fluorine content leads to increased dissolution of fluorine from the DRX material into the electrolyte. Finally, a suite of ex situ spectroscopy techniques (X-ray photoelectron spectroscopy, inductively coupled plasma optical emission spectroscopy, and solid-state nuclear magnetic resonance spectroscopy) are employed to study the change in DRX composition during charging, revealing the dissolution of manganese and fluorine from the DRX material at high voltages. Here this work provides insight into the degradation processes occurring at the DRX-electrolyte interface and points toward potential routes of interfacial stabilization.

25 ENERGY STORAGE↗
DOE OSTI2022

Silver-Loaded Xerogel Nanostructures for Iodine Capture: A Comparison of Thiolated versus Unthiolated Sorbents

Here this paper describes the development and provides comparisons of thiolated (-SH) and unthiolated Ag-Al-Si-O xerogels for iodine gas capture. These xerogels were produced from alkoxides and then heat-treated at 350 °C to provide mechanical strength for subsequent processing steps. Then, a portion of the xerogels was thiolated using (3-mercaptopropyl)trimethoxysilane. Next, thiolated and unthiolated batches were ion-exchanged in AgNO 3 solutions where Ag + replaced Na + in the gel network on a near 1:1 molar basis. Subsamples of the Ag-exchanged xerogels were subjected to a reduction step in H 2 /Ar to convert Ag + to Ag 0 where the rest of the Ag-exchanged (Ag + ) were not reduced. X-ray diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy revealed nanoscale Ag 0 in the Ag + samples despite no active reduction where actively reduced samples had bimodal Ag 0 distribution of ~2-3 nm hexagonal and ~6-7 nm cubic crystallites. Synchrotron X-ray absorption spectroscopy was used to assess the oxidization states of Ag, S, and I within the different xerogel samples. The specific surface areas of the base xerogels decreased as subsequent treatments were performed on the as-made samples, albeit the decreases were smaller than aerogel equivalents of these samples from a previous study. All iodine-loaded Ag-based samples showed a mixture of β-AgI and γ-AgI. Comparisons of iodine-loading results with other Ag-based iodine sorbents show that the thiolated Ag 0 -xerogels in this work have one of the highest iodine-loading capacities (q e ) reported to date in saturated conditions with the thiolated Ag 0 -xerogel showing 522 mg iodine per g of the sorbent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A Probe-Enabled Approach for the Selective Isolation and Characterization of Functionally Active Subpopulations in the Gut Microbiome

Increasing evidence has shown that microorganisms present in the mammalian gut have a major impact on the metabolism of xenobiotics – chemicals foreign to the body including drugs and environmental contaminants – either by modulating host metabolism or by transforming xenobiotics or their metabolites directly. Being able to predict these interactions will be critical to develop precision medicine strategies utilizing the gut microbiota. However, current knowledge of which microbes are responsible for a given activity is severely limited and is further complicated by the sheer diversity of gut microbes between individuals. Current approaches including metagenomic and metatranscriptomic analyses can only identify enzymes and organisms that have the potential to catalyze a specific reaction, but cannot determine if an enzyme is truly active within the gut. To identify the microorganisms that are directly responsible for an activity in the gut of an individual, new functional approaches are needed. Here, we present an activity-based probe (ABP) approach to define the microbial populations responsible for a specific xenobiotic metabolizing activity. We developed an ABP for β-glucuronidases, enzymes capable of reversing a major pathway in phase II metabolism that is responsible for xenobiotic elimination. Using this ABP, we covalently labelled active β-glucuronidases both in vitro and in bacterial cells in the mouse gut microbiota. Cells possessing β-glucuronidase activity were then fluorescently labeled, isolated using fluorescence-activated cell sorting (FACS), and identified by sequencing. We found that glucuronidase active bacteria in the murine gut are taxonomically diverse, and even within phyla the taxa displaying function are highly disparate. Perturbation of the gut microbiota with vancomycin decreased but did not eliminate β-glucuronidase activity, which corresponded to a shift in the β-glucuronidase active population. These data demonstrate that the metabolic activity of the gut microbiota can be plastic and that during perturbation, functional capacity may be maintained by phylogenetically disparate populations. This work highlights the utility of ABPs to identify currently unknown functional microbial subpopulations responsible for a specific activity of interest within the gut of an individual.

Whidbey, Christopher↗
DOE OSTI2021

Efficient diffusion of superdense lithium via atomic channels for dendrite-free lithium–metal batteries

The non-uniform aggregation of fast-diffused Li on an anode surface would aggravate its tip-effect-induced nucleation/growth, leading to the notorious dendrite growth in Li metal batteries (LMBs). Tuning the Li diffusion on the anode surface has been regarded previously as a mainstream method to induce its uniform deposition, while the diffusion of Li in the anode bulk is usually ignored. In this study, conceptually different from the classic surface modification, we propose a molecular tunnelling strategy to construct atomic channels in graphite bulk, which enables the fast diffusion of superdense Li. Density functional theory calculations and ab initio molecular dynamics simulations prove that the bulk diffusion through atomic channels could become a new and dominating path. Its reversible and efficient diffusion has been further visualized by in situ transmission electron microscopy. As a result, when coupled with high-loading LiFePO 4 cathodes (20 mg cm –2 ), a high areal capacity and 100% capacity retention are achieved over 370 cycles. Through this work a new strategy is developed based on the bulk-diffusion of superdense Li for dendrite-free LMBs, which can be pervasive in other high-performance energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2024

Enhancing carbon dioxide capture under humid conditions by optimizing the pore surface structure

Metal–organic frameworks (MOFs) exhibit significant potential for mitigating carbon emissions due to their high porosity and tunability. Despite numerous reports on CO 2 capture by MOF sorbents, a common challenge is their poor selectivity for CO 2 over water. Moreover, in-depth studies are much needed to elucidate the relationships among the pore surface structure, hydrophobicity, and CO 2 uptake capacity/selectivity. In this work, we investigate the factors influencing CO 2 adsorption capacity and selectivity under humidity in a series of isoreticular pillar-layer structures, Ni 2 (L) 2 (dabco) (L = bdc, ndc, adc). Our study shows that increasing ligand conjugation not only results in increased hydrophobicity, decreased pore size and BET surface area, but also leads to the change of primary binding sites of water molecules and higher binding energy of CO 2 , all of which contribute to largely increased CO 2 uptake capacity under humid conditions. Additionally, increasing ligand conjugation and consequently hydrophobicity slow down and reduce competitive water adsorption drastically. Notably, the MOF made of ligand with the highest conjugation, Ni 2 (adc) 2 (dabco), exhibits significantly enhanced CO 2 adsorption in N 2 /CO 2 binary mixtures under relatively high humidity (50% RH), with an increase of ~31% and ~36% for the composition of 15/85 and 50/50, respectively, compared to dry conditions. An experimental FTIR study and DFT theoretical calculations confirm that H 2 O occupies different primary binding site in Ni 2 (bdc) 2 (dabco) and Ni 2 (adc) 2 (dabco), and under humid conditions a higher binding energy of CO 2 is achieved with preferential H 2 O/CO 2 co-adsorption in Ni 2 (adc) 2 (dabco), potentially creating additional adsorption sites for CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Cellulose synthase complexes display distinct dynamic behaviors during xylem transdifferentiation

Significance Cellulose, the most abundant biopolymer on earth, is the major constituent of plant cell walls and is ubiquitously used by industry. This biopolymer is made by plasma membrane-localized CELLULOSE SYNTHASE (CESA) enzymes. To transit from deposition of a growing primary cell wall to a strong secondary cell wall, xylem cells must remodel the CESA machinery to express a new set of CESA isoforms specific to secondary cell wall synthesis. We outline a detailed framework for how this change in cellulose synthesis occurs. Our work provides the principles for how plants change their capacity to produce cellulose and therefore plant biomass.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Solvent selection criteria for temperature-resilient lithium–sulfur batteries

All-climate temperature operation capability and increased energy density have been recognized as two crucial targets, but they are rarely achieved together in rechargeable lithium (Li) batteries. Herein, we demonstrate an electrolyte system by using monodentate dibutyl ether with both low melting and high boiling points as the sole solvent. Its weak solvation endows an aggregate solvation structure and low solubility toward polysulfide species in a relatively low electrolyte concentration (2 mol L −1 ). These features were found to be vital in avoiding dendrite growth and enabling Li metal Coulombic efficiencies of 99.0%, 98.2%, and 98.7% at 23 °C, −40 °C, and 50 °C, respectively. Pouch cells employing thin Li metal (50 μm) and high-loading sulfurized polyacrylonitrile (3.3 mAh cm −2 ) cathodes (negative-to-positive capacity ratio = 2) output 87.5% and 115.9% of their room temperature capacity at −40 °C and 50 °C, respectively. This work provides solvent-based design criteria for a wide temperature range Li-sulfur pouch cells.

25 ENERGY STORAGE↗
DOE OSTI2023

Solving the electronic structure problem for over 100000 atoms in real space

Using a real-space high-order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent field convergence of a system with over 100000 atoms: a Si 107,641 ⁢H 9,084 nanocluster with a diameter of 16 nm. Our approach uses Chebyshev-filtered subspace iteration to speed up the convergence of the eigenspace, and blockwise Hilbert space-filling curves to speed up sparse matrix-vector multiplications, all of which are implemented in the parsec code. For the largest system, we utilized 2048 nodes (114 688 cores) on the Frontera machine in the Texas Advanced Computing Center. Our quantitative analysis of the electronic structure shows how it gradually approaches its bulk counterpart as a function of nanocluster size. The band gap is enlarged due to quantum confinement in nanoclusters, but decreases as the system size increases, as expected. In conclusion, our work serves as a proof of concept for the capacity of the real-space approach in efficiently parallelizing very large calculations using high-performance computer platforms, which can straightforwardly be replicated in other systems with more than 10 5 atoms.

0-dimensional systems↗
DOE OSTI2013

ADIOS Visualization Schema: A First Step Towards Improving Interdisciplinary Collaboration in High Performance Computing

Scientific communities have benefitted from a significant increase of available computing and storage resources in the last few decades. For science projects that have access to leadership scale computing resources, the capacity to produce data has been growing exponentially. Teams working on such projects must now include, in addition to the traditional application scientists, experts in various disciplines including applied mathematicians for development of algorithms, visualization specialists for large data, and I/O specialists. Sharing of knowledge and data is becoming a requirement for scientific discovery, providing useful mechanisms to facilitate this sharing is a key challenge for e-Science. Our hypothesis is that in order to decrease the time to solution for application scientists we need to lower the barrier of entry into related computing fields. We aim at improving users' experience when interacting with a vast software ecosystem and/or huge amount of data, while maintaining focus on their primary research field. In this context we present our approach to bridge the gap between the application scientists and the visualization experts through a visualization schema as a first step and proof of concept for a new way to look at interdisciplinary collaboration among scientists dealing with big data. The key to our approach is recognizing that our users are scientists who mostly work as islands. They tend to work in very specialized environment but occasionally have to collaborate with other researchers in order to take full advantage of computing innovations and get insight from big data. We present an example of identifying the connecting elements between one of such relationships and offer a liaison schema to facilitate their collaboration.

Computer Science↗
DOE OSTI2026

Endpoint Slippage Analysis in the Presence of Impedance Rise and Loss of Active Material

Endpoint slippage analysis can be used to quantify the reduction and oxidation side-reactions occurring in rechargeable batteries. Application of this technique often disregards the interference of additional aging modes, such as impedance rise and loss of active material (LAM). Here, we show that these modes can themselves induce slippage of endpoints, making the direct determination of parasitic reactions more difficult. We provide equations that describe the slippages caused by LAM and impedance rise. We show that these equations can, in principle, account for the contribution of these additional modes to endpoint slippage, enabling “correction” of testing data to quantify the side-reactions of interest. However, the challenge with this approach is that it requires information about the average Li+ content of disconnected active material domains, which is, in many cases, unknowable. The present work explores mathematical connections between measurable quantities (such as capacity fade and endpoint slippages) and the extent of LAM or impedance rise endured by the cell, and discuss how the tracking of endpoints can better serve battery diagnostics.

Rodrigues, Marco-Tulio F. [Argonne National Labora↗
DOE OSTI2017

Mechanistic Analysis of Mechano-Electrochemical Interaction in Silicon Electrodes with Surface Film

High-capacity anode materials for lithium-ion batteries, such as silicon, are prone to large volume change during lithiation/delithiation which may cause particle cracking and disintegration, thereby resulting in severe capacity fade and reduction in cycle life. In this work, a stochastic analysis is presented in order to understand the mechano-electrochemical interaction in silicon active particles along with a surface film during cycling. Amorphous silicon particles exhibiting single-phase lithiation incur lower amount of cracking as compared to crystalline silicon particles exhibiting two-phase lithiation for the same degree of volumetric expansion. Rupture of the brittle surface film is observed for both amorphous and crystalline silicon particles and is attributed to the large volumetric expansion of the silicon active particle with lithiation. The mechanical property of the surface film plays an important role in determining the amount of degradation in the particle/film assembly. A strategy to ameliorate particle cracking in silicon active particles is proposed.

25 ENERGY STORAGE↗
DOE OSTI2014

Long-term soil warming and Carbon Cycle Feedbacks to the Climate System

The primary objective of the proposed research was to quantify and explain the effects of a sustained in situ 5°C soil temperature increase on net carbon (C) storage in a northeastern deciduous forest ecosystem. The research was done at an established soil warming experiment at the Harvard Forest in central Massachusetts – Barre Woods site established in 2001. In the field, a series of plant and soil measurements were made to quantify changes in C storage in the ecosystem and to provide insights into the possible relationships between C-storage changes and nitrogen (N) cycling changes in the warmed plots. Field measurements included: 1) annual woody increment; 2) litterfall; 3) carbon dioxide (CO 2 ) efflux from the soil surface; 4) root biomass and respiration; 5) microbial biomass; and 6) net N mineralization and net nitrification rates. This research was designed to increase our understanding of how global warming will affect the capacity of temperate forest ecosystems to store C. The work explored how soil warming changes the interactions between the C and N cycles, and how these changes affect land-atmosphere feedbacks. This core research question framed the project – What are the effects of a sustained in situ 5°C soil temperature increase on net carbon (C) storage in a northeastern deciduous forest ecosystem? A second critical question was addressed in this research – What are the effects of a sustained in situ 5°C soil temperature increase on nitrogen (N) cycling in a northeastern deciduous forest ecosystem?

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1978

Engineering Model 8-cm Thruster System

Development of an Engineering Model 8-cm Mercury Ion Thruster System for Satellite Control has been successfully completed. This system operates at a specific impulse in excess of 2600 sec, produces a thrust of 5 mN with a total input power of 165 W; it has a dry mass of 16.6 kg and a mercury-propellant-reservoir capacity of 8.75 kg. This paper summarizes the development work, the system characteristics and performance, and the testing undertaken to verify the design.

Herron, B. G.↗
NASA NTRS2011

Molecular Adsorber Coating

A document discusses a zeolite-based sprayable molecular adsorber coating that has been developed to alleviate the size and weight issues of current ceramic puck-based technology, while providing a configuration that more projects can use to protect against degradation from outgassed materials within a spacecraft, particularly contamination-sensitive instruments. This coating system demonstrates five times the adsorption capacity of previously developed adsorber coating slurries. The molecular adsorber formulation was developed and refined, and a procedure for spray application was developed. Samples were spray-coated and tested for capacity, thermal optical/radiative properties, coating adhesion, and thermal cycling. Work performed during this study indicates that the molecular adsorber formulation can be applied to aluminum, stainless steel, or other metal substrates that can accept silicate-based coatings. The coating can also function as a thermal- control coating. This adsorber will dramatically reduce the mass and volume restrictions, and is less expensive than the currently used molecular adsorber puck design.

Straka, Sharon↗
NASA NTRS2013

Transitioning Resolution Responsibility between the Controller and Automation Team in Simulated NextGen Separation Assurance

As part of an ongoing research effort on separation assurance and functional allocation in NextGen, a controller- in-the-loop study with ground-based automation was conducted at NASA Ames' Airspace Operations Laboratory in August 2012 to investigate the potential impact of introducing self-separating aircraft in progressively advanced NextGen timeframes. From this larger study, the current exploratory analysis of controller-automation interaction styles focuses on the last and most far-term time frame. Measurements were recorded that firstly verified the continued operational validity of this iteration of the ground-based functional allocation automation concept in forecast traffic densities up to 2x that of current day high altitude en-route sectors. Additionally, with greater levels of fully automated conflict detection and resolution as well as the introduction of intervention functionality, objective and subjective analyses showed a range of passive to active controller- automation interaction styles between the participants. Not only did the controllers work with the automation to meet their safety and capacity goals in the simulated future NextGen timeframe, they did so in different ways and with different attitudes of trust/use of the automation. Taken as a whole, the results showed that the prototyped controller-automation functional allocation framework was very flexible and successful overall.

NextGen↗
DOE OSTI2014

Artificial Solid Electrolyte Interphase to Address the Electrochemical Degradation of Silicon Electrodes

Electrochemical degradation on Si anodes prevents them from being successfully used in lithium-ion full cells. Unlike the case of graphite anodes, natural solid electrolyte interphase (SEI) films generated from carbonate electrolyte do not self-passivate on Si and causes continuous electrolyte decomposition. In this work we aim at solving the issue of electrochemical degradation by fabricating artificial SEI films using a solid electrolyte material, lithium phosphor oxynitride (Lipon), that conducts Li ions and blocks electrons. For Si anodes coated with Lipon of 50 nm or thicker, significant effect is observed in suppressing the electrolyte decomposition, while Lipon of thinner than 40 nm has little effect. Ionic and electronic conductivity measurement reveals that the artificial SEI is effective when it is a pure ionic conductor, and the electrolyte decomposition is not suppressed when the artificial SEI is a mixed electronic-ionic conductor. The critical thickness for this transition in conducting behavior is found to be 40~50 nm. This work provides guidance for designing artificial SEI for high capacity lithium-ion battery electrodes using solid electrolyte materials.

anodes↗