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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials

Here we employed Density Functional Theory (DFT) to compute oxidation potentials of 1,400 homobenzylic ether molecules to search for the ideal sustainable redoxmer design. The generated data were used to construct an active learning model based on Bayesian optimization (BO) that targets candidates with desired oxidation potentials utilizing only a minimal number of DFT calculations. The active learning model demonstrated not only significant efficiency improvement over the random selection approach but also robust capability in identifying desired candidates in an untested set of 112,000 homobenzylic ether molecules. Our findings highlight the efficacy of quantum chemistry-informed active learning to accelerate the discovery of materials with desired properties from a vast chemical space.

25 ENERGY STORAGE↗
DOE OSTI2023

Bioderived Radical Polymers for Sustainable Energy Storage Materials

Organic mixed ionic and electronic conductors have emerged as promising materials for next-generation energy applications, and a variety of molecular designs have been implemented to push performance to higher levels. Importantly, nonconjugated redox-active radical polymers capable of charge transport offer benefits such as ready synthesis in large quantities and the capability to separate thermomechanical and electrochemical behaviors. This affords more freedom with respect to macromolecular backbone design; thus, the resultant materials properties make this class of polymers appealing alternatives for energy storage. However, these radical polymers often still rely on petrochemically derived polymer backbones. Here, we demonstrate the polymerization of the bioderived terpene β-myrcene and its functionalization by attaching stable radical pendant groups capable of mixed electronic and ionic conduction. The electrochemical enhancement of these materials was substantial as the addition of carbon black and doping of lithium salts electronic conductivities of ~60 S cm -1 were achieved for the composite systems. The addition of the lithium salts proved fruitful as the electric and ionic conductivities of the radical polymers surpassed 10 -4 S cm -1 at elevated temperatures when both lithium hexafluorophosphate and lithium chloride, a more bio and environmentally friendly material, where introduced to the system. Finally, these findings demonstrate a bioderived alternative for an organic mixed conductor serving as both potential cathode and polymer electrolyte for a more sustainable alternative for energy storage applications.

25 ENERGY STORAGE↗
DOE OSTI2022

Materials for a Sustainable Microelectronics Future: Electric Field Control of Magnetism with Multiferroics

This article is written on behalf of many colleagues, collaborators, and researchers in the field of complex oxides as well as current and former students and postdocs who continue to enable and undertake cutting-edge research in the field of multiferroics, magnetoelectrics, and the pursuit of electric-field control of magnetism. What I present is something that is extremely exciting from both a fundamental science and applications perspective and has the potential to revolutionize our world, particularly from a sustainability perspective. To realize this potential will require numerous new innovations, both in the fundamental science arena as well as translating these scientific discoveries into real applications. Thus, this article will attempt to bridge the gap between fundamental materials physics and the actual manifestations of the physical concepts into real-life applications. Further, I hope this article will help spur more translational research within the broad materials community.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sustainable Low-Carbon Building Materials Workshop Report

The virtual Sustainable Low-Carbon Building Materials Workshop, organized and held by the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL) on January 25, 2022, focused on identifying the technical barriers to the research, development, and deployment (RD&D) of low-carbon building materials, and on determining what can be done to overcome these technical barriers in the short-, mid-, and long-term future. The meeting brought together key players in the construction chain from industry, academia, and ORNL to promote collaborations that could help meet the goals of accelerating the development and deployment of low-carbon building materials in the United States, and of developing a net-zero (or even negative) carbon neighborhood in the Southeast United States by 2030.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Malleable Thermosets (Vitrimers) from CO 2 and Plants

Fiber-reinforced composite materials are increasingly used to replace heavy metal components in transportation applications for lightweighting purposes. Polymer matrix materials used in automotive parts, such as epoxies, nylons, and polypropylenes, are almost all produced from fossil fuels. Higher performance thermoset composites are generally not repairable and lower-cost thermoplastic composites do not have enough performance to replace steel. Vitrimers are a new class of polymer materials with long shelf life, low waste in production, ease of processing, and repairability that have the potential to break through the high-cost thermoset/low-performance thermoplastic barrier to vehicle light-weighting. Vitrimers also exhibit easier chemical recyclability than conventional thermosets with reversible chemical crosslinking that enables reprocessing of scrap from production and end of life components. Vitrimers are a new class of engineered plastics that are weldable, repairable and recyclable like thermoplastics but have high mechanical properties like thermosets. Bio-based vitrimers have only recently been reported in the academic and patent literature. These materials represent an unusual opportunity to meet both VTO light-weighting targets for low-density, high performance materials and BETO sustainability targets for value-added high-volume applications of bio-fuel byproducts. Also, PNNL researchers have previously demonstrated a process to convert CO 2 into potential vitrimer precursors. Washington State University (WSU) success in demonstration of bio-based vitrimers and recent steps toward commercialization of petroleum-based vitrimers support the opportunity for PNNL success in development of sustainable vitrimer materials for recyclable, high-performance fiber-reinforced composites for the transportation sectors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Accelerating Materials Discovery: Artificial Intelligence for Sustainable, High-Performance Polymers

PolyID enables the discovery of polymers with advanced performance and greater sustainability while reducing material development timelines. The material design space is immense and cannot be reasonably probed using an Edisionian approach. High-throughput property prediction, enabled by artificial intelligence provides a hypothesis driven approach for down selection of candidate polymers to pursue experimentally. To aid experimentalists in the down selection of material targets this high-throughput, machine learning-based tool is capable of predicting polymer properties simply from molecular structures. Currently, transport, thermal, and mechanical properties across 7 polymer class (polyamides, polyesters, polycarbonates, polyimides, polyolefins, polyacrylates, and polyurethanes) can be predicted, and the PolyID platform has been flexibly designed so new materials and properties can be added.

artificial intelligence↗
NASA NTRS2003

Upward Flammability Testing: A Probabilistic Measurement

Examination of NASA-STD-6001 Test 1 data suggests burn length outcome for a given environment has a large statistical variation from run to run. Large data sets show that burn length data form cumulative probability distribution curves, which describe a material's characteristic to burn in a specific environment, suggesting that the current practice of testing three samples at specific conditions is inadequate. Sufficient testing can establish material characteristics probability curves to provide the probability that a material will sustain a burn length of at least 15.24 cm (6.0 in.) or will sustain burning until all material is consumed. A simple pasdfail criterion may not be possible or practical. Future application of flammability data for some material classes may require the engineer to assess risk based on the probability of an occurrence and the probable outcome with different materials as characterized with cumulative burn length distributions for specific use conditions.

Davis, Samuel E.↗
DOE OSTI2024

High–Energy Earth–Abundant Cathodes with Enhanced Cationic/Anionic Redox for Sustainable and Long–Lasting Na–Ion Batteries

Layered iron/manganese-based oxides are a class of promising cathode materials for sustainable batteries due to their high energy densities and earth abundance. However, the stabilization of cationic and anionic redox reactions in these cathodes during cycling at high voltage remain elusive. Here, an electrochemically/thermally stable P2-Na 0.67 Fe 0.3 Mn 0.5 Mg 0.1 Ti 0.1 O 2 cathode material with zero critical elements is designed for sodium-ion batteries (NIBs) to realize a highly reversible capacity of ≈210 mAh g –1 at 20 mA g –1 and good cycling stability with a capacity retention of 74% after 300 cycles at 200 mA g –1 , even when operated with a high charge cut-off voltage of 4.5 V versus sodium metal. Combining a suite of cutting-edge characterizations and computational modeling, it is shown that Mg/Ti co-doping leads to stabilized surface/bulk structure at high voltage and high temperature, and more importantly, enhances cationic/anionic redox reaction reversibility over extended cycles with the suppression of other undesired oxygen activities. This work fundamentally deepens the failure mechanism of Fe/Mn-based layered cathodes and highlights the importance of dopant engineering to achieve high-energy and earth-abundant cathode material for sustainable and long-lasting NIBs.

25 ENERGY STORAGE↗
NASA NTRS2019

NASA’s In-Space Manufacturing Project: Update on Manufacturing Technologies and Materials to Enable More Sustainable and Safer Exploration

NASA’s In-Space Manufacturing (ISM) project seeks to develop the materials, processes, and manufacturing technologies needed to provide an on-demand manufacturing capability for deep space exploration missions. The ability to manufacture and recycle some parts on demand rather than launch them from earth has the potential to reduce logistics requirements on long duration missions and enhance crew safety. With the launch of the first 3D printer (built and operated by Made in Space through a Small Business Innovative Research – SBIR -- contract) to the International Space Station (ISS) in 2014, the ISM project demonstrated the feasibility of operating an on-demand manufacturing system in a microgravity environment. This paper will provide an update on recent advancements in ISM under three key technology areas: manufacturing, recycling, and development of a design database. ISM continues to pursue development of manufacturing technologies for space applications and use the ISS as a critical test bed to prove out these technologies before deploying them on next generation exploration systems. Activities under this focus area include: characterization of materials manufactured using the Additive Manufacturing Facility (AMF), the second generation commercial 3D-printer on ISS, also owned and operated by Made in Space; development of prototype payloads for metal manufacturing through phase II SBIR contracts with Tethers Unlimited, Made in Space, and Ultra Tech Machinery; development of a multi-material fabrication laboratory capable of processing metals and providing inspection of manufactured parts through a Broad Agency Announcement (Techshot, Interlog, and Tethers Unlimited); an in-line sensing system for ISM platforms; and development of higher strength feedstocks for 3D polymer printers. In the area of recycling, the Tethers Unlimited Refabricator payload (an integrated 3D printer and recycler for ULTEM 9085) launched to ISS in November 2018 and began operating in early 2019. This payload represents the first demonstration of on-orbit recycling; down massed specimens will assess material degradation in the polymer over multiple recycling cycles to define limits on material re-use. Other work in the recycling area includes development of common use materials intended to be reused and recycled on space missions (Tethers Unlimited and Cornerstone Research Group) and a sterilization capability for multiple-use materials (ERASMUS from Tethers Unlimited). Concurrent with manufacturing technology and materials development work is creation of a design database, a curated list of parts that can be manufactured using the suite of In-Space Manufacturing capabilities.

Tracie Prater↗
NASA NTRS2024

Life Cycle Assessment and Design of LignoBlock: A Lignin Bound Block on the Path Towards a Green Transition of the Construction Industry

Lignin-based biopolymer-bound soil composites (BSCs) are a new class of sustainable construction materials that utilize a bio-based biopolymer — lignin — as a binder. Prior use of lignin suggests that lignin is a promising candidate for the development of bio-based construction materials. Inspired by these applications, lignin-based BSCs were developed using lignoboost lignin, lignoforce lignin, alkali lignin, and hydrolysis lignin. Uni-axial compressive testing of lignin-based BSC shows that the compressive strength for these BSCs range from 1.6–8.1 MPa, which makes them appropriate for low compressive strength construction applications. We performed a life cycle assessment (LCA) of lignin-based BSC, with the functional unit being a CMU-sized block ( V =6423 cm -3 ). The major advantage of BSC lies in the elimination of ordinary portland cement, which is common to many construction materials, including many forms of concrete. Furthermore, the use of lignin in lignin-based BSC results in carbon sequestration (lignin ≈ 60 wt% carbon), potentially making construction materials made from lignin-based BSC carbon negative. Additionally, a design guide for estimating the life cycle carbon footprint of lignin-based BSC for a required compressive strength was developed. By utilizing the results from material tests and the LCA, designers are now able to use lignin effectively in construction applications, as they can now design lignin-based BSC for a target compressive strength with a full understanding of the life cycle carbon footprint implications.

Lignin↗
NASA NTRS1996

Thermal Model of the Promoted Combustion Test

Flammability of metals in high pressure, pure oxygen environments, such as rocket engine turbopumps, is commonly evaluated using the Promoted Combustion Test (PCT). The PCT emphasizes the ability of an ignited material to sustain combustion, as opposed to evaluating the sample's propensity to ignite in the first place. A common arrangement is a rod of the sample material hanging in a chamber in which a high pressure, pure oxygen environment is maintained. An igniter of some energetically combusting material is fixed to the bottom of the rod and fired. This initiates combustion, and the sample burns and melts at its bottom tip. A ball of molten material forms, and this ball detaches when it grows too large to be supported by surface tension with the rod. In materials which do not sustain combustion, the combustion then extinguishes. In materials which do sustain combustion, combustion re-initiates from molten residue left on the bottom of the rod, and the melt ball burns and grows until it detaches again. The purpose of this work is development of a PCT thermal simulation model, detailing phase change, melt detachment, and the several heat transfer modes. Combustion is modeled by a summary rate equation, whose parameters are identified by comparison to PCT results. The sensitivity of PCT results to various physical and geometrical parameters is evaluated. The identified combustion parameters may be used in design of new PCT arrangements, as might be used for flammability assessment in flow-dominated environments. The Haynes 214 nickel-based superalloy, whose PCT results are applied here, burns heterogeneously (fuel and oxidizer are of different phases; combustion takes place on the fuel surface). Heterogeneous combustion is not well understood. (In homogeneous combustion, the metal vaporizes, and combustion takes place in an analytically treatable cloud above the surface). Thermal modeling in heterogeneous combustion settings provides a means for linking test results more directly to detailed combustion mechanics, leading to improved data analysis, and improved understanding of heterogeneous combustion phenomena.

Jones, Peter D.↗