Search NASA⌕ Search

SEARCH · Search NASA

Results for “Energy materials”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

To satisfy the need for catalyst materials with high activity, selectivity, and stability for energy conversion, material design and discovery guided by theoretical insights are a necessity. In the past decades, the rise in theoretical investigations into the properties of catalyst materials, reaction mechanisms, and catalyst design principles has shed light on the catalysis field. Quantitative structure–activity relationships have been developed through incorporating spectroscopic simulations, electronic structure calculations, and reaction mechanistic studies. Here, in this review, we report the state-of-the-art computational approaches to catalyst materials characterization for supported single-atom and cluster catalysts utilizing spectroscopic simulations, i.e., XANES simulation, and material properties investigation via electronic-structure calculations. Furthermore, approaches regarding reaction mechanisms, focusing on active site heterogeneity, are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Advanced Aerospace Materials by Design

The advances in the emerging field of nanophase thermal and structural composite materials; materials with embedded sensors and actuators for morphing structures; light-weight composite materials for energy and power storage; and large surface area materials for in-situ resource generation and waste recycling, are expected to :revolutionize the capabilities of virtually every system comprising of future robotic and :human moon and mars exploration missions. A high-performance multiscale simulation platform, including the computational capabilities and resources of Columbia - the new supercomputer, is being developed to discover, validate, and prototype next generation (of such advanced materials. This exhibit will describe the porting and scaling of multiscale 'physics based core computer simulation codes for discovering and designing carbon nanotube-polymer composite materials for light-weight load bearing structural and 'thermal protection applications.

Srivastava, Deepak↗
NASA NTRS2012

Actuation Using Piezoelectric Materials: Application in Augmenters, Energy Harvesters, and Motors

Piezoelectric actuators are used in many manipulation, movement, and mobility applications as well as transducers and sensors. When used at the resonance frequencies of the piezoelectric stack, the actuator performs at its maximum actuation capability. In this Space Grant internship, three applications of piezoelectric actuators were investigated including hammering augmenters of rotary drills, energy harvesters, and piezo-motors. The augmenter shows improved drill performance over rotation only. The energy harvesters rely on moving fluid to convert mechanical energy into electrical power. Specific designs allow the harvesters more freedom to move, which creates more power. The motor uses the linear movement of the actuator with a horn applied to the side of a rotor to create rotational motion. Friction inhibits this motion and is to be minimized for best performance. Tests and measurements were made during this internship to determine the requirements for optimal performance of the studied mechanisms and devices.

drills↗
DOE OSTI2023

UMERC Materials and Manufacturing Workshop

On October 4, 2023, DOE's Water Power Technology Office (WPTO) hosted a half-day workshop as part of the annual UMERC conference. The workshop brought together universities, industry, DOE offices, and national labs sharing their work, outcomes, capabilities, and critical gaps around materials and manufacturing (M&M) in the marine energy industry. There were breakout sessions for groups to make connections and explore paths forward to advance marine energy. The stated objectives included the following: 1) identify developers and universities highest priority M&M needs to reduce cost and improve performance to inform future DOE funding priorities; 2) raising awareness across the industry, around universities' M&M capabilities and key M&M projects, around developers' M&M needs, around national labs' M&M projects, capabilities, and opportunities to support research and deployment, and around TEAMER, IEC TC114, and other DOE offices that can support M&M research through resources and financial assistance.

manufacturing↗
DOE OSTI2024

High Power Density Thermal Energy Storage With Phase Change Material in Enhanced Compact Heat Exchangers

Abstract Performance of a novel ultracompact thermal energy storage (TES) heat exchanger, designed as a microchannel finned-tube exchanger is presented. With water as the heating–cooling fluid in the microchannels, a salt hydrate phase change material (PCM), lithium nitrate trihydrate (LiNO3 · 3H2O), was encased on the fin side. To establish the hypothesis that small-length-scale encasement (<3 mm) of PCM substantially enhances heat transfer to yield very high power-density energy storage, heat exchanger designs with 10 and 24 fins/inch were considered. They were subjected to thermal cycling, or repeated heating (melting) and cooling (freezing), with inlet fluid flow mimicking diurnal variation between 42 °C and 25 °C (representing typical arid-region conditions) over an accelerated time period. By employing salt self-seeding to obviate subcooling during cooling or recrystallization, the TES was found to exhibit stable long-term (100 heating–cooling cycles) operation with very high PCM-side heat transfer coefficients (∼100–500 W/m2 K) and storage power density (∼160–175 kW/m3). In fact, with optimization of heating–cooling fluid flowrate for given charging–discharging time period and exchanger size, power density >300 kW/m3 can be achieved. The results clearly establish that highly compact heat exchangers used as TES units can provide very high-performance alternatives to conventional ones.

Engineering↗
DOE OSTI2024

From Chaos to Clarity: Autonomous Materials Discovery for Extreme Environments [Slides]

The pursuit of advanced functional materials for energy applications demands an understanding of their behavior under the most challenging conditions. Extreme environments, characterized by intense radiation, high temperatures, and corrosive chemistries, push materials to their limits, often revealing unexpected behaviors and degradation pathways. Traditional materials research approaches, relying on trial-and-error experimentation, are often slow and resource-intensive, ill-suited to the complexities of extreme environments. This talk will explore the transformative potential of autonomous materials science in revolutionizing our understanding of materials synthesis and degradation in extreme environments. By integrating advanced microscopy techniques, artificial intelligence, and robotic experimentation, we can accelerate the discovery and design of resilient materials for a sustainable future. The presentation will highlight recent breakthroughs in autonomous microscopy, computer vision, and machine learning, showcasing their ability to unravel complex material transformations at the atomic scale. The talk will also delve into the challenges and opportunities associated with deploying autonomous systems to probe extreme environments, emphasizing the importance of robust algorithms, real-time data analysis, and adaptive experimentation. The ultimate goal is to empower scientists with unprecedented capabilities to explore, understand, and engineer materials that can withstand the harshest conditions, paving the way for innovations in energy, aerospace, and beyond.

14 SOLAR ENERGY↗
DOE OSTI2021

Graph-Based Approaches for Predicting Solvation Energy in Multiple Solvents: Open Datasets and Machine Learning Models

The solvation properties of molecules, often estimated using quantum chemical simulations, are important in the synthesis of energy storage materials, drugs, and industrial chemicals. Here, we develop machine learning models of solvation energies to replace expensive quantum chemistry calculations with inexpensive-to-compute message-passing neural network models that require only the molecular graph as inputs. Our models are trained on a new database of solvation energies for 130,258 molecules taken from the QM9 dataset computed in five solvents (acetone, ethanol, acetonitrile, dimethyl sulfoxide, and water) via an implicit solvent model. Our best model achieves a mean absolute error of 0.5 kcal/mol for molecules with nine or fewer non-hydrogen atoms and 1 kcal/mol for molecules with between 10 and 14 non-hydrogen atoms. We make the entire dataset of 651,290 computed entries openly available and provide simple web and programmatic interfaces to enable others to run our solvation energy model on new molecules. This model calculates the solvation energies for molecules using only the SMILES string and also provides an estimate of whether each molecule is within the domain of applicability of our model. We envision that the dataset and models will provide the functionality needed for the rapid screening of large chemical spaces to discover improved molecules for many applications.

25 ENERGY STORAGE↗
DOE OSTI2023

Polarons and electrical leakage in BaZrO 3 and BaCeO 3

The proton conductors barium zirconate (BaZrO 3 , or BZO), barium cerate (BaCeO 3 , or BCO), and their alloys have attracted considerable interest as solid-state electrolytes in solid-oxide fuel and electrolysis cells. However, the reasons for their non-negligible electrical conductivity, which can limit their performance, are not fully understood. To address that question, we use first-principles calculations based on density functional theory to study the properties of hole and electron polarons in BZO and BCO. We confirm that hole polarons form in both materials, slightly more favorably in BCO. Electron polarons, on the other hand, are stable only in BCO and in Ce-containing alloys; in pure BZO, electron polaron states are unfavorable relative to free carriers, though they become accessible when Ce impurities are introduced. In general, doped BZO and BCO will have negligible electron concentrations, but larger concentrations of holes and hole polarons may be present. Avoiding extreme O-rich conditions and limiting dopant concentrations are key strategies for reducing significant p -type electrical leakage. Furthermore, our results provide physical insights into the different electronic behaviors of BZO and BCO, which can be used to optimize their performance as pure ionic conductors.

08 HYDROGEN↗
DOE OSTI2025

Characterizing Disorders Within Cathode Materials of Lithium‐Ion Batteries

The demand for developing high-energy density cathode materials has been increasing. The energy densities of cathode materials have been improved by adapting structural deviation from the ideal fully ordered α-NaFeO2 type, but that led to limitations in terms of structural stability and safety. Although disorders in cathode materials are closely related to their electrochemical properties, unfortunately, characterizing the disorder itself in cathode materials has been challenging due to its complex parasitic reaction and strong correlation with other disorders occurring during charge/discharge. In this review, we categorize various disorders by their scales of ordering from short-range to long-range. We addressed the principles of various characterization tools to figure out how they can help to identify the structural disorder in cathode materials. Specifically, we focused on the underlying principles of each characterization technique to correlate different disorder-driven phenomena through several case studies. It underscores the substantial importance of disorder-property relationships and the corresponding characterization methods, which can provide novel research strategies for developing high-energy density cathode materials with decent structural stability.

Lee, Hakwoo↗
DOE OSTI2023

Structure and lithium insertion in oxides of molybdenum

Oxides of molybdenum, MoO x , have a rich structural chemistry arising from the accommodation of oxygen deficiency as MoO 3 is reduced and varied redox behavior arising from the ability of Mo to take on several different oxidation states. We review MoO 3 , MoO 2 , and all the reduced Mo oxides with intermediate compositions for their performance as Li-ion battery electrode materials. These reduced oxides are perhaps the most structurally diverse in the field of energy storage materials, taking on structures ranging from ones with crystallographic shear to bronze-like structures and distorted rutile. The crystal structure can have a significant impact on the performance of battery materials, which makes the reduced Mo oxides a promising domain of study. Electrochemical studies of these oxides from as early as 1971 to as recently as 2022 are compiled, and characteristics of capacity, capacity retention, and rate performance are compared. We find that certain oxides indeed display promising and highly reversible capacities for Li + storage. Typical redox voltages for Mo oxides lie in a regime that hinders maximizing energy density when they are paired with higher-voltage cathodes or lower-voltage anodes. The possibility of decreasing the redox voltage in the future will expand the promise of these materials while offering an alternative to more critical elements such as Nb.

25 ENERGY STORAGE↗