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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dynamic and reversible transformations of subnanometre-sized palladium on ceria for efficient methane removal

Reversibly adjusting the active structures of supported metal catalysts in response to dynamic working conditions has long been pursued. Here we report the reaction-environment-modulated transformations of subnanometre-sized Pd on CeO 2 for efficient methane removal, leveraging the reaction environments at different stages of automotive exhaust aftertreatment. During the cold start of vehicles, inactive Pd 1 single atoms are readily transformed into PdO $x$ subnanometre clusters by CO even at room temperature with excess O 2 , resulting in boosted low-temperature CH 4 oxidation. At elevated temperatures, dispersion of PdO $x$ cluster into Pd 1 against metal sintering renders outstanding hydrothermal stability to the catalyst, to be activated during the next vehicle start. Combined experimental and computational studies elucidate the dynamically evolved Pd speciation on CeO 2 at an atomic level. In conclusion, modulating the reversible nature of supported metals helps overcome the long-existing trade-off between low-temperature activity and high-temperature stability, also providing a new paradigm for designing intelligent catalysts that brings single-atom/cluster catalysts closer to real applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Advancing equitable health and well-being across urban–rural sustainable infrastructure systems

Infrastructure systems have direct implications for how health and well-being evolve across urban–rural systems. Scientists, practitioners, and policy-makers use domain-specific methods and tools to characterize sectors of infrastructure, but these approaches do not capture the cascading effects across interrelated infrastructure and governance domains. We argue that the development and management of sustainable urban infrastructure must focus on interactions across urban and rural places to advance equitable health and well-being. We call for a research agenda that focuses on urban–rural infrastructure systems, addressing trade-offs and synergies, decision-making, institutional arrangements, and effective co-production of knowledge across the diverse places connected by infrastructure.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

N-type molecular doping of a semicrystalline conjugated polymer through cation exchange

Control of electrical doping is indispensable in any semiconductor device, and both efficient hole and electron doping are required for many devices. In organic semiconductors, however, electron doping has been essentially more problematic compared to hole doping because in general organic semiconductors have low electron affinities and require dopants with low ionization potentials that are often air-sensitive. Here, we adapt an efficient molecular doping method, so-called ion-exchange doping, to dope electrons in a polymeric semiconductor. We initially reduce the polymeric semiconductor using one electron transfer from molecular dopants, and then the ionized dopants in the resulting air-unstable films are replaced with secondary ions via cation exchange. Improved ambient stability and crystallinity of the doped polymeric semiconductors are achieved when a specific bulky molecular cation was chosen as the secondary ion, compared to conventional methods. The presented strategy can overcome the trade-off relationship between reducing capability and ambient stability in molecular dopants, and a wider selection of dopant ions will help to realize ambient-stable electron conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrolyte strategies for practically viable all-solid-state lithium-sulfur batteries

All-solid-state lithium-sulfur batteries are a promising platform due to their high gravimetric energy density and enhanced safety. However, they face numerous challenges that currently obstruct commercial adoption. The key to overcoming these challenges lies in the rational selection and targeted development of solid-state electrolytes, where different materials classes present distinct trade-offs between performance and practicality. We assert that sulfide electrolytes offer the best compatibility with the cathode and anode requirements for practical sulfur cells, with halides and borohydrides also showing potential for use in the cathode with further development. We provide cell-level target parameters to ensure that the field moves consistently towards commercial relevance. Looking forward, we call for the adoption of the chlorinated argyrodite with a composition range of Li 6-x PS 5-x Cl 1+x (x = 0 - 0.5) as a standardized solid-state electrolyte to enable rigorous benchmarking across the field and accelerate battery development.

25 ENERGY STORAGE↗
DOE OSTI2026

Achieving strength-ductility synergy in hierarchical aluminum metal matrix composites via friction extrusion

We report the fabrication of aluminum metal matrix composites (Al-MMCs) with hierarchical architectures via friction extrusion (FE), a scalable, single-step, solid-phase processing technique. Precursor pucks containing 0–15 vol% Al₂O₃ particles were extruded into fully dense AA6061-based composite rods. The FE induced a tree-ring-like architecture of concentric particle-rich and particle-lean bands, yielding refined grains in particle-rich regions and coarser grains elsewhere. At the nanoscale, magnesium in AA6061 selectively reacted with Al₂O₃ particles to form virus-like nodes, improving particle–matrix bonding. This multi-scale design strategy, combining mesoscale architecture, microscale grain refinement, and nanoscale interface engineering overcome the conventional strength–ductility trade-off. Tensile testing showed substantial increases in yield and ultimate tensile strengths while retaining high ductility ( > 20%). Enhanced strain hardening, driven by the accumulation of geometrically necessary dislocations at interfaces, contributed to the performance. The hierarchical microstructure produced by FE demonstrates a promising pathway for scalable fabrication of lightweight MMCs for structural applications requiring a combined high strength and ductility.

Kalsar, Rajib [Pacific Northwest National Laborato↗
DOE OSTI2021

Statistically bias-corrected and downscaled climate models underestimate the adverse effects of extreme heat on U.S. maize yields

Abstract Efforts to understand and quantify how a changing climate can impact agriculture often rely on bias-corrected and downscaled climate information, making it important to quantify potential biases of this approach. Here, we use a multi-model ensemble of statistically bias-corrected and downscaled climate models, as well as the corresponding parent models from the Coupled Model Intercomparison Project Phase 5 (CMIP5), to drive a statistical panel model of U.S. maize yields that incorporates season-wide measures of temperature and precipitation. We analyze uncertainty in annual yield hindcasts, finding that the CMIP5 models considerably overestimate historical yield variability while the bias-corrected and downscaled versions underestimate the largest weather-induced yield declines. We also find large differences in projected yields and other decision-relevant metrics throughout this century, leaving stakeholders with modeling choices that require navigating trade-offs in resolution, historical accuracy, and projection confidence.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Joint optimization of land carbon uptake and albedo can help achieve moderate instantaneous and long-term cooling effects

Abstract Both carbon dioxide uptake and albedo of the land surface affect global climate. However, climate change mitigation by increasing carbon uptake can cause a warming trade-off by decreasing albedo, with most research focusing on afforestation and its interaction with snow. Here, we present carbon uptake and albedo observations from 176 globally distributed flux stations. We demonstrate a gradual decline in maximum achievable annual albedo as carbon uptake increases, even within subgroups of non-forest and snow-free ecosystems. Based on a paired-site permutation approach, we quantify the likely impact of land use on carbon uptake and albedo. Shifting to the maximum attainable carbon uptake at each site would likely cause moderate net global warming for the first approximately 20 years, followed by a strong cooling effect. A balanced policy co-optimizing carbon uptake and albedo is possible that avoids warming on any timescale, but results in a weaker long-term cooling effect.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Ptychography at all wavelengths

Ptychography is a computational imaging technique that operates across multiple wavelength regimes, from electron (picometres) to X-ray (~0.1 nm), extreme ultraviolet (~10 nm) and visible light (micrometres). By reconstructing both amplitude and phase from diffraction patterns, ptychography enables high-resolution, quantitative imaging without conventional limitations imposed by lens-based optics. Ptychography has enabled advances across a range of scales: achieving deep-sub-angstrom resolution with electron microscopy, becoming an indispensable tool at X-ray synchrotron facilities worldwide and overcoming the trade-offs between resolution and field-of-view in optical imaging. This Primer provides a unified treatment of ptychography across these wavelength regimes. First, we discuss theoretical foundations, reconstruction algorithms, experimental considerations and wavelength-specific challenges. We then give examples of raw and processed data from various configurations and wavelengths. Next, we highlight key applications of ptychography in life sciences, materials science and industry. We also discuss data standards, open-source software implementations and best practices for ensuring reproducibility across different wavelength regimes. Finally, we consider limitations and future opportunities for ptychography. Together with accompanying datasets and code implementations, this Primer aims to serve newcomers and experienced practitioners in the field, facilitating broader adoption of ptychography across different disciplines.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Quantum approximate multi-objective optimization

The goal of multi-objective optimization is to understand optimal trade-offs between competing objective functions by finding the Pareto front, that is, the set of all Pareto-optimal solutions, where no objective can be improved without degrading another one. Multi-objective optimization can be challenging classically, even if the corresponding single-objective optimization problems are efficiently solvable. Thus, multi-objective optimization represents a compelling problem class to analyze with quantum computers. Here we use a low-depth quantum approximate optimization algorithm to approximate the optimal Pareto front of certain multi-objective weighted maximum-cut problems. We demonstrate its performance on an IBM Quantum computer, as well as with matrix product state numerical simulation, and show its potential to outperform classical approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Benchmarking greenhouse gas emissions from US wastewater treatment for targeted reduction

Here, in this study, to assess the national climate impact of wastewater treatment and inform decarbonization, we assembled a comprehensive greenhouse gas inventory of 15,863 facilities in the contiguous USA. Considering location and treatment configurations, we modelled on-site CH 4 , N 2 O and CO 2 production and emissions associated with energy, chemical inputs and solids disposal. Using Monte Carlo simulations, we estimated median national emissions at 47 million tonnes of CO 2 equivalent per year, with on-site process CH 4 and N 2 O emissions exceeding current government estimates by 41%. Treatment configurations with anaerobic digesters are responsible for 16 million tonnes of CO 2 equivalent per year of fugitive methane, outweighing benefits achieved through on-site electricity generation. Systems designed for nutrient removal have the highest greenhouse gas emissions intensity, attributable to energy requirements and N 2 O production, demonstrating current trade-offs between meeting water quality and climate objectives. We analysed key sensitivities and included a geospatial analysis to highlight the scale and distribution of opportunities for reducing life cycle greenhouse gas emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Multi-scale physics of bipolar membranes in electrochemical processes

Bipolar membranes (BPMs) enable control of ion concentrations and fluxes in electrochemical cells suitable for a wide range of applications. Here, in this work, we present the multi-scale physics of BPMs in an electrochemical engineering context and articulate design principles to drive the development of advanced BPMs. The chemistry, structure, and physics of BPMs are illustrated and related to the thermodynamics, transport phenomena, and chemical kinetics that dictate ion and species fluxes and selectivity. These interactions give rise to emergent structure–property–performance relationships that yield design criteria for BPMs that achieve high permselectivity, durability, and voltaic efficiency. The resulting performance trade-offs for BPMs are presented in the context of emerging applications in energy conversion or storage, and environmental remediation. By connecting the fundamental physical phenomena in BPMs to device-level performance and engineering, we aim to facilitate the development of next-generation BPMs for sustainable electrochemical processes.

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

Exploring CO 2 reduction and crossover in membrane electrode assemblies

Electrochemical CO 2 reduction (CO 2 R) using renewable electricity is a key pathway toward synthesizing fuels and chemicals. In this study, multi-physics modeling is used to interpret experimental data obtained for CO 2 R to CO using Ag catalysts in a membrane electrode assembly. The one-dimensional model is validated using measured CO 2 crossover and product formation rates. The kinetics of CO formation are described by Marcus–Hush–Chidsey kinetics, which enables accurate prediction of the experimental data by accounting for the reorganization of the solvent during CO 2 R. Further, the results show how the performance is dictated by competing phenomena including ion formation and transport, CO 2 solubility, and water management. The model shows that increasing the ion-exchange capacity of the membrane and surface area of the catalyst increases CO formation rates by >100 mA cm –2 without negatively impacting CO 2 utilization. Here we provide insights into how to manage the trade-off between productivity and CO 2 utilization in CO 2 electrolyzers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Flow through negatively charged, nanoporous membranes separates Li + and K + due to induced electromigration

Flow through negatively charged nanopores separates Li + and K + with selectivities of up to 70 and Li + passages from 20% to above 100%. Remarkably, both the Li + /K + selectivity and Li + passage initially increase with flow rate, breaking the permeability/selectivity trade-off. Modelling demonstrates that flow through the membranes creates electric fields that retard transport of cations. Selectivity increases with flow rate because the K + electromigration velocity exceeds its convective velocity, but for Li + electromigration is weaker than convection. Here, modelling also shows the importance of controlling concentration polarization. With further work, related separations might provide highly pure Li salts for battery manufacturing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Advanced fuels from ethanol – a superstructure optimization approach

We develop a superstructure framework for the design of biorefineries for ethanol upgrading into advanced biofuels to replace gasoline, jet fuel or diesel. The framework integrates catalysis, process synthesis, and fuel property modelling towards the design of biorefineries producing fuels with specified properties. The proposed framework is applied to identify strategies for the upgrading of ethanol into one or more fuels with specific properties. We discuss the trade-off between profit and biorefinery complexity, as well as the relation among fuel property constraints, the optimal upgrading strategy selected, and process economics. Lastly, we show how to find the optimal biorefinery associated with a particular chemistry or catalyst. The results presented constitute the first systematic study of ethanol upgrading considering, simultaneously, fuel and process design.

09 BIOMASS FUELS↗
DOE OSTI2020

Foldable semi-ladder polymers: novel aggregation behavior and high-performance solution-processed organic light-emitting transistors

A critical issue in developing high-performance organic light-emitting transistors (OLETs) is to balance the trade-off between charge transport and light emission in a semiconducting material. Although traditional materials for organic light-emitting diodes (OLEDs) or organic field-effect transistors (OFETs) have shown modest performance in OLET devices, design strategies towards high-performance OLET materials and the crucial structure–performance relationship remain unclear. Our research effort in developing cross-conjugated weak acceptor-weak donor copolymers for luminescent properties lead us to an unintentional discovery that these copolymers form coiled foldamers with intramolecular H-aggregation, leading to their exceptional OLET properties. An impressive external quantum efficiency (EQE) of 6.9% in solution-processed multi-layer OLET devices was achieved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Integrated linker-regulation and ring-fusion engineering for efficient additive-free non-fullerene organic solar cells

The rational molecular design and structural modification of quasi-two-dimensional fused perylene diimide (quasi-2D FPDI) acceptors have received growing attention for application in non-fullerene organic solar cells (NF-OSCs). Herein, we designed and synthesized two pairs of FPDI acceptors, one in the form of FPDI–π-bridge–FPDI with the π-bridge being either an axisymmetric thiophene (T) or a centrosymmetric thienothiophene (TT) unit, and the other being the corresponding ring-fusion counterpart. Additionally, four small molecule acceptors, namely T-FPDI, TT-FPDI, FT-FPDI and FTT-FPDI, were paired with a common PTB7-Th polymeric electron donor as active materials for a comparative study of the effects of linkers and ring fusion on their photovoltaic performances. The T-FPDI-based NF-OSC exhibited a decent power conversion efficiency (PCE) of 5.50%, while a higher PCE of 7.17% with a simultaneous enhancement in the open circuit voltage ( V oc ), the short-circuit current density ( J sc ) and the fill factor (FF) was achieved for the TT-FPDI-based solar cells. The solar cells based on the ring-fused FT-FPDI and FTT-FPDI acceptors displayed PCEs of 6.75% and 7.66%, respectively, both higher than those of the corresponding non-fused counterparts. Notably, the trade-off between the J sc and V oc , commonly observed in fullerene OSCs, is alleviated in these systems. It is also worth noting that the NF-OSCs based on these FPDI acceptors do not need any solvent additives. Overall, this successful molecular engineering based on novel quasi-2D FPDI building blocks may inspire the development of emergent electron acceptors for high performance additive-free NF-OSCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Analytical comparisons of handheld LIBS and XRF devices for rapid quantification of gallium in a plutonium surrogate matrix

This work compares a portable laser-induced breakdown spectroscopy (LIBS) analyzer to a portable X-ray fluorescence (XRF) device for quantification of gallium (Ga) in a plutonium surrogate matrix of cerium (Ce) for the first time. Calibration methods are developed with spectra of Ce–Ga samples from both devices. Here, metrics such as limit of detection (LoD) and mean average percent error (MAPE) are examined to evaluate calibration performance. While the portable LIBS device can yield a nearly instantaneous analytical measurement, its accuracy is hampered by self-absorption. By employing a self-absorption correction and increasing gating delay, LIBS calibrations with errors in the low single percents and LoDs of 0.1% Ga were constructed. The XRF device produces calibrations with superlative sensitivity, yielding LoDs for gallium in the low tens of parts-per-million (ppm), two orders of magnitude lower than the corrected LIBS models. However, a clear trade-off of measurement fidelity is established between the instantaneous analysis of the LIBS device and the minutes-long XRF measurement yielding superior detection limits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Effect of photon counting shot noise on total internal reflection microscopy

Total internal reflection microscopy (TIRM) measures changes in the distance between a colloidal particle and a transparent substrate by measuring the scattering intensity of the particle illuminated by an evanescent wave. From the distribution of the recorded separation distances, the height-dependent effective potential φ(z) between the colloidal particle and the substrate can be measured. In this work, we show that spatial resolution with which TIRM can measure φ(z) is limited by the photon counting statistics of the scattered laser light. Here, we develop a model to evaluate the effect of photon counting statistics on different potential profiles using Brownian dynamics simulations and experiments. Our results show that the effect of photon counting statistics depends on spatial gradients ∂φ/∂z of the potential, with the result that sharp features tend to be significantly blurred. We further establish the critical role of photon counting statistics and the intensity integration time τ in TIRM measurements, which is a trade-off between narrowing the width of the photon counting distribution and capturing the instantaneous position of the probe particle.

47 OTHER INSTRUMENTATION↗