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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Cooperative and bifunctional Ga-Ca-Cr 2 O 3 @CaO structured monoliths as versatile platform for reactive capture of CO 2 and its subsequent conversion to ethylene

Cooperative and bifunctional materials (BFMs) that integrate adsorbents and catalysts offer a promising strategy for the reactive capture of CO 2 to produce valuable fuels and chemicals. In this study, we developed structured BFMs via 3D printing that combine CaO as an adsorbent with Ga–Ca–Cr 2 O 3 metal oxides as the catalyst for the reactive capture of CO 2 and its subsequent conversion to C 2 H 4 via the oxidative dehydrogenation of C 2 H 6 (CO 2 -ODHE). Three different Ga–Ca compositions were used to modify the catalyst surface characteristics and enhance C 2 H 4 selectivity. In these formulations, Ga ions stabilize the oxygen lattice of the BFM, while Ca ions interact strongly with Cr to form CaCrO 4 , thereby altering the oxygen species and enhancing the material’s basic properties. Under adsorption–reaction conditions at 600–650 °C, the optimal BFM achieved an excellent C 2 H 4 selectivity of 96.4 %, attributed to a balanced redox process and improved basicity that facilitate efficient C 2 H 6 conversion and rapid desorption of C 2 H 4 without excessive oxidation. Overall, this work provides new insights into the formulation of BFMs monoliths and highlights the critical role of catalytic surface modification in enhancing C 2 H 4 selectivity in the CO 2 -ODHE reactive capture process.

C2H4 production↗
DOE OSTI2021

Grand Challenges of Hydrologic Modeling for Food-Energy-Water Nexus Security in High Mountain Asia

Climate-influenced changes in hydrology affect water-food-energy security that may impact up to two billion people downstream of the High Mountain Asia (HMA) region. Changes in water supply affect energy, industry, transportation, and ecosystems (agriculture, fisheries) and as a result, also affect the region's social, environmental, and economic fabrics. Sustaining the highly interconnected food-energy-water nexus (FEWN) will be a fundamental and increasing challenge under a changing climate regime. High variability in topography and distribution of glaciated and snow-covered areas in the HMA region, and scarcity of high resolution (in-situ) data make it difficult to model and project climate change impacts on individual watersheds. We lack basic understanding of the spatial and temporal variations in climate, surface impurities in snow and ice such as black carbon and dust that alter surface albedo, and glacier mass balance and dynamics. These knowledge gaps create challenges in predicting where and when the impact of changes in river flow will be the most significant economically and ecologically. In response to these challenges, the United States National Aeronautics and Space Administration (NASA) established the High Mountain Asia Team (HiMAT) in 2016 to conduct research to address knowledge gaps. This paper summarizes some of the advances HiMAT made over the past 5 years, highlights the scientific challenges in improving our understanding of the hydrology of the HMA region, and introduces an integrated assessment framework to assess the impacts of climate changes on the FEWN for the HMA region. The framework, developed under a NASA HMA project, links climate models, hydrology, hydropower, fish biology, and economic analysis. The framework could be applied to develop scientific understanding of spatio-temporal variability in water availability and the resultant downstream impacts on the FEWN to support water resource management under a changing climate regime.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Ultralow platinum loading for redox-flow battery by electrospinning the electrocatalyst and the ionomer in core-shell fibers

Hydrogen Bromine Redox Flow Batteries (HBRFB) are promising candidates for large scale energy storage, having an excellent balance of system, inexpensive and abundant electrolytes, high power density and near zero kinetic limitations. However, they suffer from corrosion of the hydrogen electrode due to bromine species crossover, which requires a high loading of precious group metal (PGM) electrocatalyst. Herein, a standard catalyst has been used in an electrospun (ES) fiber mat electrode, allowing for a significant (six-fold) reduction in platinum loading from 0.3 mg Pt /cm 2 down to 0.05 mg Pt /cm 2 . At this very low loading, the electrospun electrode attained an impressive specific power of 11.5W/mg Pt , and exhibited excellent durability, with constant power output for 140 charge/discharge cycles. Further, the excellent performance of the electrospun hydrogen electrode is attribute to its unique core-shell nanofiber structure, which improves the stability of the catalyst by preventing bromide species from reaching the catalyst surface.

25 ENERGY STORAGE↗
DOE OSTI2024

Carboxylating Elastomer via Thiol‐Ene Click Reaction to Improve Miscibility with Conjugated Polymers for Mechanically Robust Organic Solar Cells with Efficiency of 19%

Abstract Incorporating flexible insulating polymers is a straightforward strategy to enhance the mechanical properties of rigid conjugated polymers, enabling their use in flexible electronic devices. However, maintaining electronic characteristics simultaneously is challenging due to the poor miscibility between insulating polymers and conjugated polymers. This study introduces the carboxylation of insulating polymers as an effective strategy to enhance miscibility with conjugated polymers via surface energy modulation and hydrogen bonding. The carboxylated elastomer, synthesized via a thiol‐ene click reaction, closely matches the surface energy of the conjugated polymer. This significantly improves the mechanical properties, achieving a high crack‐onset strain of 21.48%, surpassing that (5.93%) of the unmodified elastomer:conjugated polymer blend. Upon incorporating the carboxylated elastomer into PM6:L8‐BO‐based organic solar cells, an impressive power conversion efficiency of 19.04% is attained, which top‐performs among insulating polymer‐incorporated devices and outperforms devices with unmodified elastomer or neat PM6:L8‐BO. The superior efficiency is attributed to the optimized microstructures and enhanced crystallinity for efficient and balanced charge transport, and suppressed charge recombination. Furthermore, flexible devices with 5% carboxylated elastomer exhibit superior mechanical stability, retaining ≈88.9% of the initial efficiency after 40 000 bending cycles at a 1 mm radius, surpassing ≈83.5% for devices with 5% unmodified elastomer.

Chemistry↗
DOE OSTI2021

Silicon-silicon oxide-carbon composites for lithium battery electrodes and methods for forming the composites

Composite silicon based materials are described that are effective active materials for lithium ion batteries. The composite materials comprise processed, e.g., high energy mechanically milled, silicon suboxide and graphitic carbon in which at least a portion of the graphitic carbon is exfoliated into graphene sheets. The composite materials have a relatively large surface area, a high specific capacity against lithium, and good cycling with lithium metal oxide cathode materials. The composite materials can be effectively formed with a two step high energy mechanical milling process. In the first milling process, silicon suboxide can be milled to form processed silicon suboxide, which may or may not exhibit crystalline silicon x-ray diffraction. In the second milling step, the processed silicon suboxide is milled with graphitic carbon. Composite materials with a high specific capacity and good cycling can be obtained in particular with balancing of the processing conditions.

Anguchamy, Yogesh Kumar↗
DOE OSTI2026

Eddy Covariance Theory: A Review

Eddy covariance (EC), the gold standard for measuring ecosystem scale gas and heat exchanges, has transformed our understanding of the breathing of the biosphere, and thus global change biology. Despite numerous methodological improvements and insights gained from the technique, the community faces persistent challenges that have been present since the first EC measurements. Here, we review the theoretical developments underpinning EC. We present theoretical developments in four important areas that have relevance to EC measurements of the net ecosystem exchanges (NEE) of gases and heat from a single tower: (i) measuring the total vertical flux density, (ii) flux attenuation, (iii) coordinate rotations, and (iv) energy balance closure. Persistent problems with EC measurements, such as the inability to close the energy budget, led us to identify two priorities for revisiting the theory underlying: (i) sensible heat flux calculations, and (ii) constraining the mean vertical wind velocity. We present a framework for improved calculation of sensible heat flux derived from first principles of fluid mechanics and thermodynamics that considers coupled heat and mass transfer so that conservation of both is obeyed. These refinements are motivated by the need for unbiased measurements of energy and mass transfer between the land surface and atmosphere for ecosystem research and to validate satellite observations and land surface models.

ecosystem fluxes↗
DOE OSTI2023

Methods for forming silicon-silicon oxide-carbon composites for lithium ion cell electrodes

Composite silicon based materials are described that are effective active materials for lithium ion batteries. The composite materials comprise processed, e.g., high energy mechanically milled, silicon suboxide and graphitic carbon in which at least a portion of the graphitic carbon is exfoliated into graphene sheets. The composite materials have a relatively large surface area, a high specific capacity against lithium, and good cycling with lithium metal oxide cathode materials. The composite materials can be effectively formed with a two-step high energy mechanical milling process. In the first milling process, silicon suboxide can be milled to form processed silicon suboxide, which may or may not exhibit crystalline silicon x-ray diffraction. In the second milling step, the processed silicon suboxide is milled with graphitic carbon. Composite materials with a high specific capacity and good cycling can be obtained in particular with balancing of the processing conditions.

Anguchamy, Yogesh Kumar↗
DOE OSTI2023

New High-Entropy Perovskite Oxides with Increased Reducibility and Stability for Thermochemical Hydrogen Generation

This project aims to design, synthesize, and test a transformative class of High-Entropy Perovskite Oxides (HEPOs) as redox oxides to enable thermochemical hydrogen generation with improved stability, kinetics, and efficiency. These developed HEPOs are expected to demonstrate improved kinetics with oxygen surface exchange coefficient ( k > 7.5×10 -4 cm/s) in Budget Period (BP) 1, retain its structural stability in a broad range of oxygen non-stoichiometry (Δδ > 0.15) at a low operating reduction temperature of T red < 1400°C in BP 2, and deliver a H 2 yield of over 400 µmol per gram of oxide and high stability with less than 20% degradation after at least 50 cycles in BP 3. This project is feasible due to the unique thermodynamic properties (simultaneously increased reducibility and phase stability) and kinetic characters (stability against particle coarsening and potentially enhanced oxygen transport and surface reaction kinetics) of such HEPOs, and it is enabled by a unique active learning computational design approach. Computational studies have been conducted to investigate the oxygen vacancy formation in complex perovskite systems. * Accurate prediction of V O .. concentration with disordered A-site cations in Fe-based high-entropy perovskite oxides * Combined MC/DFT computation elucidates the mechanism of Co preference on the redox due to the strain introduced by local distortion. In this project, we explored a large number (~150) of perovskite compositions, which are listed in Tables 2 – 4). * All perovskite specimens have been synthesized through a high-throughput high-energy ball milling process, followed by the conventional sintering process. * XRD, SEM/EDS and TGA were performed to confirm the crystal structure, phase homogeneity and oxygen non-stoichiometry for compositionally complex perovskite oxides (CCPOs). * 110 compositions show single-phase from XRD * Unusual aliovalent doping effects in medium-entropy perovskite compositions. * V-shape relation between Δδ vs. x (La 1-x Sr x )(Mn 1/3 Fe 1/3 Ti 1/3 )O 3 * The highest reported hydrogen production for the CCPOs made in this project ( T re = 1350 ºC 30 min, T Ox = 1100 ºC 30 min) * B-site mixing (La 0.8 Sr 0.2 )(Mn 0.2 Fe 0.2 Co 0.4 Al 0.2 )O 3 : 89.97 ± 2.73 mmol H2 /mol oxide (395 ± 10 μmol/g oxide ) (i) No phase transformation during reactions when Co molar ratio is less than 61% (ii) Balance between intrinsic kinetics (oxygen surface exchange) and thermodynamics (oxygen non-stoichiometry) (iii) Preference of Co identified by in-situ XPS * A-site mixing (La 1/6 Pr 1/6 Nd 1/6 Gd 1/6 Ba 1/6 Sr1/6)MnO 3 : 98.48 mmol H2 /mol oxid e (~415 μmol/g oxide )

08 HYDROGEN↗
DOE OSTI2021

Layer-structured triple-conducting electrocatalyst for water-splitting in protonic ceramic electrolysis cells: Conductivities vs. activity

Electron, proton and oxygen-triple-conducting materials are becoming the dominant steam electrode candidate to break the rate limit on the water-splitting reaction that throttles the performance of protonic ceramic electrolysis cells (PCECs). In this study, based on Pr 2 NiO 4+δ Ruddlesden-Popper phase, we manipulate these conductivities by Pr-site Ba substitution to probe the correlation of each conductivity with the kinetics of the elementary reaction steps. It is found that the proton conductivity is vital to sustain an extended active surface area for faster adsorption of reactants and desorption of products. The effect of oxygen conductivity is surprisingly found insignificant in the water-splitting reaction. On the contrary, surface oxygen removal is discovered as the most rate-limiting process. The electronic conductivity is not a direct limiting factor. However, an electron transfer process between the current collector and the electrode junction could introduce extra resistance that is perceptible at a high operating temperature range. The best water-splitting activity is obtained on a proton conductivity/oxygen surface desorption capability well-balanced sample after Ba substitution. As a result, a water-splitting reaction resistance of 0.022 Ωcm 2 , a current density of 1.96 A/cm 2 at 700 °C is achieved on Pr 1.7 Ba 0.3 NiO 4+δ , one of the best performances for PCECs.

25 ENERGY STORAGE↗
DOE OSTI2022

Evaporative water loss of 1.42 million global lakes

The evaporative loss from global lakes (natural and artificial) is a critical component of the terrestrial water and energy balance. However, the evaporation volume of these water bodies—from the spatial distribution to the long-term trend—is as of yet unknown. Here, using satellite observations and modeling tools, we quantified the evaporation volume from 1.42 million global lakes from 1985 to 2018. We find that the long-term average lake evaporation is 1500 ± 150 km 3 year -1 and it has increased at a rate of 3.12 km 3 year -1 . The trend attributions include an increasing evaporation rate (58%), decreasing lake ice coverage (23%), and increasing lake surface area (19%). While only accounting for 5% of the global lake storage capacity, artificial lakes (i.e., reservoirs) contribute 16% to the evaporation volume. Our results underline the importance of using evaporation volume, rather than evaporation rate, as the primary index for assessing climatic impacts on lake systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Boundary-Layer Gradients in New Particle Formation Field Campaign Report

Atmospheric new particle formation (NPF) followed by growth of the particles to ~50-150 nm is estimated to account for over 50% of the particles that can activate cloud droplets. As such, NPF and the subsequent growth plays a critical role in our ability to understand how aerosols affect cloud life cycle, properties, and processes and more generally the Earth’s radiative balance. NPF and growth is known to occur throughout the troposphere including in both the boundary layer and the free troposphere. The majority of NPF and growth observations, however, come from surface-based measurements within the boundary layer. Measurements of the vertical distribution of NPF and growth are sparse and thus insufficient to test many of the hypotheses that attempt to explain connections between NPF and boundary-layer transport and meteorology. The purpose of this campaign was to investigate the vertical distribution of NPF and growth at the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Southern Great Plains (SGP) observatory.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A comparison of surrogate constitutive models for viscoplastic creep simulation of HT-9 steel

Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex – often involving coupled differential equations describing the effect of specific deformation modes – their associated computational costs can become prohibitive, particularly in optimization or uncertainty quantification tasks that require numerous model evaluations. To address this challenge, surrogate constitutive models that balance accuracy and computational efficiency are highly desirable. Data-driven surrogate models, that learn the constitutive relation directly from data, have emerged as a promising solution. In this work, we develop two local surrogate models for the viscoplastic response of a steel: a piecewise response surface method and a mixture of experts model. These surrogates are designed to adapt to complex material behavior, which may vary with material parameters or operating conditions. The surrogate constitutive models are applied to creep simulations of HT-9 steel, an alloy of considerable interest to the nuclear energy sector due to its high tolerance to radiation damage, using training data generated from viscoplastic self-consistent (VPSC) simulations. In conclusion, we define a set of test metrics to numerically assess the accuracy of our surrogate models for predicting viscoplastic material behavior, and show that the mixture of experts model outperforms the piecewise response surface method in terms of accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

New Particle Formation and Growth Dynamics for α-Pinene Ozonolysis in a Smog Chamber and Implications for Ambient Environments

Secondary organic aerosol (SOA) plays an important role in the Earth’s energy balance and air quality. Understanding the formation of SOA accompanying the oxidation of volatile organic compounds (VOCs) remains incomplete because of the complex reactions and partitioning mechanisms. In this study, we investigated new particle formation (NPF) of SOA derived from α-pinene ozonolysis in the Harvard Environmental Chamber using the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC) with the condensing species as two products, one of lower volatility (LVOC, 0.01 μg m –3 ) and one of higher volatility (SVOC, 1.0 μg m –3 ). A module for the classical nucleation theory was included. The surface tension (σ), bulk diffusivity (D b ), and mass accommodation coefficient (α) were varied until convergence between the simulated and observed particle number size distributions. α of LVOC was constrained as 0.03–0.1 with the reported σ of α-pinene-ozonolysis-derived SOA and Tolman surface correction (~23.0–27.5 mN m –1 ) and Db from 10 –15.5 to >10 –11 cm 2 s –1 . The observed particle number size distribution of α-pinene ozonolysis was well-simulated to derive the physical parameters, including σ, Db, and α, suggesting the possible application to group the reported complex oxidation products and further application for other atmospheric-related oxidations for quantifying NPF.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Understanding cation-disordered rocksalt oxyfluoride cathodes

Partial fluorine (F) substitution into the oxygen (O) sublattice has been shown to improve cycling stability of cation-disordered Li-excess rocksalt oxide (DRX) cathodes. Detailed understanding on failure mechanisms and key optimization knowledge of fluorinated-DRX (F-DRX), however, are lacking. In the present study, we incorporate different amounts of F into a baseline DRX system, Li 1.2 Ti 0.4 Mn 0.4 O 2 (LTMO3.0, 3.0 denotes nominal Li/Mn ratio), and synthesize two oxyfluoride compounds, Li-rich Li 1.3 Ti 0.3 Mn 0.4 O 1.7 F 0.3 (LTMOF3.25) and Mn-rich Li 1.2 Ti 0.2 Mn 0.6 O 1.8 F 0.2 (LTMOF2.0) with an increased and reduced Li/Mn ratio of 3.25 and 2.0, respectively. Through careful monitoring of chemical and structural evolution, we show that cycling-induced changes are manifested not only by Mn reduction and degradation of its local coordination environment, but also by F enrichment and formation of LiF-type of domains on the surface. A “concerted-densification” based failure mechanism, involving atomic-level changes in both transition-metal cationic sublattice and oxygen/fluorine anionic sublattice, is proposed for the degradation in F-DRX cathode materials. The study reveals that increasing F content accompanied by reduced Li/Mn ratio mitigates the degradation process, offering key design strategies in achieving balanced cathode capacity and stability.

25 ENERGY STORAGE↗
DOE OSTI2021

Advanced Zonal Infiltration Measurement Method for Multifamily Buildings: A Novel Test Procedure to Determine Air Leakage Through External and Internal Surfaces

Measuring air infiltration through the external building envelope as well as between adjacent zones within a building is important since air leakage is related to increased energy use and poor indoor air quality (IAQ). State of the art methods can determine both leakages, however it can be both time consuming and labor intensive as it requires running both guarded and compartmentalization tests. This paper presents our work on developing a simplified testing procedure to determine power law flow equation leakage parameters of both external and internal boundaries of tested zones. The proposed Zonal Multipoint Pressure Test (ZMPT) method modulates airflow in the zone using a variable airflow measurement panel (mounted in either a window or the door), and solving the mass balance equations for the leakage parameters. ZMPT results were compared to conventional test results and found to correlate to within +/-7%.

Jayarathne, Tharanga↗
DOE OSTI2023

Nickel Isonicotinate Framework with Optimal Pore Structure for Complete Discrimination of Hexane Isomers

Efficient separation of physicochemically similar alkanes is of vital importance. Adsorptive separation utilizing porous materials such as metal–organic frameworks with tunable pore structure and surface functionality represents an energy-efficient technology. In this study, we demonstrate successful separation of alkanes with varying degree of branching using a microporous nickel isonicotinate framework, Ni(4-PyC) 2 . Its 2-fold interpenetrated diamondoid structure with well-suited pore size enables selective adsorption of linear and monobranched hexane isomers, while excluding dibranched isomer. Breakthrough experiments validated its capability to completely discriminate all three hexane isomers. Ab initio calculations combined with in situ infrared spectroscopic analysis unveiled the nature of host–guest interactions and differences in the binding energies and diffusion barriers among the isomers. Furthermore, having well-balanced adsorption uptakes (146 and 79 mg g –1 of nHEX and 3MP), high nHEX/DMB uptake ratio (12.2) and fast kinetics, Ni(4-PyC) 2 stands out as a promising adsorbent for complete separation of hexane isomers under ambient conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

On the predictability of turbulent fluxes from land: PLUMBER2 MIP experimental description and preliminary results

Accurate representation of the turbulent exchange of carbon, water, and heat between the land surface and the atmosphere is critical for modelling global energy, water, and carbon cycles in both future climate projections and weather forecasts. Evaluation of models' ability to do this is performed in a wide range of simulation environments, often without explicit consideration of the degree of observational constraint or uncertainty and typically without quantification of benchmark performance expectations. We describe a Model Intercomparison Project (MIP) that attempts to resolve these shortcomings, comparing the surface turbulent heat flux predictions of around 20 different land models provided with in situ meteorological forcing evaluated with measured surface fluxes using quality-controlled data from 170 eddy-covariance-based flux tower sites. Predictions from seven out-of-sample empirical models are used to quantify the information available to land models in their forcing data and so the potential for land model performance improvement. Sites with unusual behaviour, complicated processes, poor data quality, or uncommon flux magnitude are more difficult to predict for both mechanistic and empirical models, providing a means of fairer assessment of land model performance. When examining observational uncertainty, model performance does not appear to improve in low-turbulence periods or with energy-balance-corrected flux tower data, and indeed some results raise questions about whether the energy balance correction process itself is appropriate. In all cases the results are broadly consistent, with simple out-of-sample empirical models, including linear regression, comfortably outperforming mechanistic land models. In all but two cases, latent heat flux and net ecosystem exchange of CO 2 are better predicted by land models than sensible heat flux, despite it seeming to have fewer physical controlling processes. Land models that are implemented in Earth system models also appear to perform notably better than stand-alone ecosystem (including demographic) models, at least in terms of the fluxes examined here. The approach we outline enables isolation of the locations and conditions under which model developers can know that a land model can improve, allowing information pathways and discrete parameterisations in models to be identified and targeted for future model development.

54 ENVIRONMENTAL SCIENCES↗