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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Price formation in zero-carbon electricity markets - fundamentals, challenges, and research needs

Future power systems dominated by zero-carbon generation resources may require significant revisions to electricity market designs to ensure capacity adequacy and market efficiency. Here, in this paper, we first conceptually outline key fundamentals underlying electricity market design and price formation in U.S. electricity markets. We then discuss a set of potential market design challenges related to price formation in a grid dominated by zero-carbon resources with marginal cost profiles that differ compared to traditional thermal resources. Next, we review electricity market design solutions that have been proposed in the literature to ensure market efficiency in zero-carbon systems, and the associated implications for price formation. We conclude by summarizing key observations and establishing a set of research questions that should be addressed to improve our understanding of market design, price formation, and market efficiency in zero-carbon power systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Temporal characterization of fundamental plasma parameters in pulsed liquid electrode plasma (LEP) optical emission spectrometry

The fundamental characteristics of liquid electrode plasma (LEP), a pulsed plasma source for optical emission spectrometry, were investigated. Two distinct phases were observed during the process of pulsed plasma generation, namely bubble generation and active plasma discharge. Additionally the ionization efficiency of the LEP, with Mg as a representative analyte, was gauged from the ratio of Mg II 279.553 nm to Mg I 285.213 nm emission and was found to increase from about 5% to 20% in a close-to-linear fashion with the discharge voltage from 800 V to 1200 V. The Mg II/Mg I ratio of the LEP was 2.5 to 3 orders of magnitude less than that typically offered by an inductively coupled plasma (ICP) but was comparable to other solution-based glow discharges. It was found that an off-time interval of more than 150 ms between successive discharge pulses was required to obtain a stable pulse-to-pulse discharge current. Temporally resolved emissions of Mg II 279.6 nm, Mg I 285.2 nm, Fe I 373.5 nm, OH band head at 306 nm, and Hα line at 656.3 nm showed that the background species (OH band and Hα line) reached their maximum emission intensities at around 0.5 ms to 0.7 ms with respect to the onset of the discharge pulse whereas the maximum emissions were observed between 0.7 ms to 0.9 ms for analyte species (Mg and Fe lines). The electron density observed in the present work was in the range from 5.7 × 10 15 cm -3 to 8.2 × 10 15 cm -3 , which was similar to those found in an analytical ICP. The temporal averaged OH rotational temperature was 3300 K, which was comparable to the values of an analytical ICP and solution-based glow discharges. By contrast, the temporally averaged Fe I excitation temperature was around 8900 K, which was even higher than that of an analytical ICP and roughly triple the values obtained by techniques based on glow discharge of liquid samples.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Elementary results for the fundamental representation of SU(3)

A general group element for the fundamental representation of SU(3) can always be expressed as a second order polynomial in a Hermitian generating matrix H, with coefficients consisting of elementary trigonometric functions dependent on the sole invariant det(H), in addition to the group parameter.

Cayley↗
DOE OSTI2024

A Free-Standing Boron-Doped Diamond Grid Electrode for Fundamental Spectroelectrochemistry

Spectroelectrochemistry (SEC) is a powerful technique that enables a variety of redox properties to be studied, including formal potential (E o ), thermodynamic values (ΔG, ΔH, ΔS), diffusion coefficient (D), electron transfer stoichiometry (n), and others. SEC requires an electrode which light can pass through while maintaining sufficient electrical conductivity. This has been traditionally composed of metal or metal oxide films atop transparent substrates like glass, quartz, or metallic mesh. Robust electrode materials like boron-doped diamond (BDD) could help expand the environments in which SEC can be performed, but most designs are limited to thin films (~100–200 nm) on transparent substrates less resilient than free-standing BDD. Here, this work presents a free-standing BDD grid electrode (G-BDD) for fundamental SEC measurements, using the well-characterized Fe(CN) 6 3–/4– redox couple as proof-of-concept. With a combination of cyclic voltammetry (CV), thin-layer SEC, and chronoabsorptometry, several of the redox properties mentioned above were calculated and compared. For E o' , n, and D, similar results were obtained when comparing the CV [E o' = +0.279 (±0.002) V vs Ag/AgCl; n = 0.97; D = 4.1 × 10 –6 cm 2 ·s –1 ] and SEC [E o' = +0.278 (±0.001) V vs Ag/AgCl; n = 0.91; D = 5.2 × 10 –6 cm 2 ·s –1 ] techniques. Both values align with what has been previously reported. To calculate D from the SEC data, modification of the classical equation used in chronoabsorptometry was required to accommodate the G-BDD electrode geometry. Overall, this work expands on the applicability of SEC techniques and BDD as a versatile electrode material.

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

Pseudocapacitance: From Fundamental Understanding to High Power Energy Storage Materials

There is an urgent global need for electrochemical energy storage that includes materials that can provide simultaneous high power and high energy density. One strategy to achieve this goal is with pseudocapacitive materials that take advantage of reversible surface or near-surface Faradaic reactions to store charge, surpassing the capacity limitations of electrical double-layer capacitors and mass transfer limitations of batteries. The past decade has seen tremendous growth in the understanding of pseudocapacitance as well as materials that exhibit this phenomenon. The purpose of this study is to examine the fundamental development of the concept of pseudocapacitance and how it came to prominence in electrochemical energy storage as well as to describe new classes of materials whose electrochemical energy storage behavior can be described as pseudocapacitive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Modeling Single-Crystal Battery Materials: From Fundamental Understanding to Performance Evaluation

The performance of rechargeable batteries is fundamentally influenced by the physicochemical properties and microstructural features of their key material components. Recent experimental advancements have highlighted the potential of single-crystal (SC) morphologies to address inherent limitations of polycrystalline (PC) electrodes and solid-state electrolytes, offering tunable charge transport kinetics and improved cell cycling performance. Here, this review examines how state-of-the-art computational modeling, from atomistic and mesoscale to continuum-level approaches, including machine learning methodologies, has been utilized to investigate the critical factors governing the electrochemical behavior of SC battery materials. We explore how predictive modeling can elucidate the processing–structure–property–performance relationships of SC cathodes, anodes, and solid-state electrolytes, with a focus on unique SC characteristics such as crystallographic anisotropy, size effects, and facet-dependent properties. Additionally, we identify limitations in commonly used modeling techniques and discuss strategies to address these challenges. By integrating high-fidelity simulations with experimental insights, this review aims to outline a clear path for the rational design and optimization of SC battery components, paving the way for accelerated advancements in energy storage technologies.

Materials science↗
DOE OSTI2016

Fundamental Understanding of the Interaction of Acid Gases with CeO 2 : From Surface Science to Practical Catalysis

Acid gases including CO 2 , SO 2 , and NO x are ubiquitous in large-scale energy applications including heterogeneous catalysis. The adverse environmental and health effects of these acid gases have resulted in high interest in the research and development of technologies to remove or convert these acid gases. The main challenge for the development of these technologies is to develop catalysts that are highly efficient, stable, and cost-effective, and many catalysts have been reported in this regard. CeO 2 and CeO 2 -based catalysts have gained prominence in the removal and conversion of CO 2 , SO 2 , and NO x because of their structural robustness and redox and acid–base properties. In this article, we provide a brief overview of the application of CeO 2 and CeO 2 -based catalysts for the removal of CO 2 , SO 2 , and NO x gases with an emphasis on the fundamental understanding of the interactions of these acid gases with CeO 2 . The studies summarized in this review range from surface science using single crystals and thin films with precise crystallographic planes to practical catalysis applications of nanocrystalline and polycrystalline CeO 2 materials with defects and dopants. After an introduction to the properties of CeO 2 surfaces, their catalytic properties for conversions of different acid gases are reviewed and discussed. Lastly, we find that the surface atomic structure, oxygen vacancies, and surface acid–base properties of CeO 2 play vital roles in the surface chemistry and structure evolution during the interactions of acid gases with CeO 2 and CeO 2 -based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces

Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2×1) and Ge(111)-(2×1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory.

Sagredo, Francisca↗
DOE OSTI2020

Absolute Band Intensity of the Iodine Monochloride Fundamental Mode for Infrared Sensing and Quantitative Analysis

Iodine monochloride (ICl) is a gaseous off-product of molten salt reactors; monitoring this heteronuclear diatomic is of great interest for both environmental and safety purposes. In this paper we investigate the possibility of infrared monitoring of ICl by measuring the far-infrared absorption cross section of its fundamental band near 381 cm -1 . We have performed quantitative studies of the neat gas in a 20 cm cell at 25, 35, 50 and 70 oC at multiple pressures up to ~ 9 Torr and investigated the temperature and pressure dependence of the band’s infrared cross section. Quantitative measurements were problematic due to sample adhesion to the cell walls and windows as well as reactions/possible hydrolysis of ICl to form HCl gas. Effects were mitigated by measuring only the neat gas, using short measurement times and subtracting out the partial pressure of the HCl(g). The integrated band strength is shown to be temperature independent and was found to be equal to 9.1 x 10 -19 (cm 2 /molecule) cm-1. As expected, the temperature dependence of the band profile showed only a small effect over this limited temperature range. Furthermore, we have also investigated using the absorption data along with inverse least squares multivariate methods for the quantitative monitoring of ICl effluent concentrations under different scenarios using infrared (standoff) sensing and compare these results with traditional Beer’s Law (univariate) techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Assignment of the Fundamental Modes of Hydroxyacetone Using Gas-Phase Infrared, Far-Infrared, Raman, and ab Initio Methods: Band Strengths for Atmospheric Measurements

Hydroxyacetone (acetol) is a simple organic molecule of interest in both the astrophysical and atmospheric communities, having recently been observed in biomass burning events, as well as a known degradation product of isoprene oxidation. However, its vibrational assignment has never been fully completed, and few quantitative data are available for its detection via infrared spectroscopy. Our recent acquisition of both the pressure-broadened gas-phase data and the far-IR spectra now allow for unambiguous assignment of several (new) bands. In particular, the observed C-type bands of several fundamentals (particularly in the far-infrared) and a few combination bands demonstrate that the monomer is in a planar (Cs) conformation, at least a majority of the time. As suggested by other researchers, the monomer is a cis-cis conformer stabilized by an intramolecular O—H···O=C hydrogen bond forming a five-membered planar ring structure. Band assignments in the Cs point group are justified (at least for a good fraction of the molecules in the ensemble) by the presence of the C-type bands. The results and band assignments are well confirmed by both ab initio MP2-ccpvtz calculations as well as GAMESS (B3LYP) theoretical calculations. In addition, using vetted methods for quantitative measurements, we report the first IR absorption band strengths of acetol (also in electronic format) that can be used for atmospheric monitoring and other applications.

Lindenmaier, Rodica↗
DOE OSTI2018

Optical and Chemical Characterization of Uranium Dioxide (UO 2 ) and Uraninite Mineral: Calculation of the Fundamental Optical Constants

Quantitative infrared single-angle reflectance spectroscopic measurements using a calibrated Fourier transform infrared spectrometer were performed on synthetic uranium dioxide (UO2), high-purity crystalline uraninite, and massive uraninite mineral. The massive uraninite mineral was found to contain not only UO2 but also large amounts of calcite and silicates. From the experimentally measured reflectance spectra across two spectral domains (the far- and mid-infrared) the fundamental optical constants n and k were calculated using the Kramers-Kronig transformation for each species. We discuss both the derived n and k results for these species as well as the careful sample preparation needed in order to mount, polish, and measure such samples through a wide spectral range using modern instrumentation and data processing techniques. Our results for the optical constants n and k of synthetic UO2 differ significantly from previously published literature values. This is attributed to both improved spectroscopic resolution but also to a better understanding of potential surface oxidation effects on the measured reflectance values, and hence the calculated optical constants.

DeVetter, Brent M.↗
DOE OSTI2026

Leveraging Large Language Models for Understanding Fundamental Principles of Catalysis

Heterogeneous catalysis presents a distinct challenge for artificial intelligence (AI). Data sets are often small and inconsistently reported, catalyst representations are not standardized, and extracting fundamental knowledge requires integrating performance data, spectroscopic characterizations, and mechanistic models across multiple scales. Language offers a unifying representation across these modalities, making catalysis well suited for leveraging large language models (LLMs). By standardizing how catalytic data is represented, LLMs make dispersed experimental results more accessible to downstream statistical modeling. In this perspective, we focus our discussion around three opportunities where LLMs can significantly contribute to catalysis: (1) text to properties; (2) text to structure; and (3) text to mechanistic models. The discussion is followed by a perspective section on LLM-readiness of data, aligning LLM outputs with scientific correctness, and bridging lab-scale discovery to industrial deployment. Across each area, the most productive applications couple dispersed chemical knowledge with physics-grounded validation to produce verifiable hypotheses and actionable representations.

Catalysts↗
DOE OSTI2020

Fundamentals of Au(111) Surface Dynamics: Coarsening of Two-Dimensional Au Islands

Au(111) surfaces play a central role in many applications, yet studies of fundamental aspects of their dynamics are limited. Thus, using scanning tunneling microscopy (STM) at 300 K, we analyze the coarsening of first-layer 2D Au islands directly on the Au(111) substrate and also of second-layer 2D Au islands. Specifically, we monitor the decay of Au first-layer islands with areas of about 100–500 nm 2 in the vicinity of larger islands or extended step edges over a period of approximately 40 h, the relevant time scale for this process. Experimentally observed behavior is captured by analytical theory for terrace-diffusion-limited decay incorporating DFT results for the Au terrace diffusion barrier and the adatom formation energy.Lastly, experimental observations of second-layer island decay are also compared with appropriate analytical theory and stochastic simulations, thereby determining the effective Ehrlich–Schwoebel barrier for Au on Au(111).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Light-Emitting Organic Semiconductor-Incorporated Perovskites: Fundamental Properties and Device Applications

Recently, organic semiconductor-incorporated perovskites (OSiPs) have emerged as a new subclass of next-generation organic–inorganic hybrid materials. OSiPs combine the advantages of organic semiconductors, such as large design windows and tunable optoelectronic functionalities, with the excellent charge-transport properties of the inorganic metal-halide counterparts. OSiPs provide a new materials platform for the exploitation of charge and lattice dynamics at the organic–inorganic interfaces for various applications. This Perspective reviews recent achievements in OSiPs highlighting the benefits from organic semiconductor incorporation and elucidates the fundamental light-emitting mechanism, energy transfer, as well as band alignment structures at the organic–inorganic interface. Finally, insights on the emission tunability lead toward a discussion of the potential of OSiPs in light-emitting applications, such as perovskite light-emitting diodes or lasing systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Inverse oxide/metal catalysts in fundamental studies and practical applications: A perspective of recent developments

Inverse oxide/metal catalysts have shown to be excellent systems for studying the role of the oxide and oxide–metal interface in catalytic reactions. These systems can have special structural and catalytic properties due to strong oxide–metal interactions difficult to attain when depositing a metal on a regular oxide support. Oxide phases that are not seen or are metastable in a bulk oxide can become stable in an oxide/metal system opening the possibility for new chemical properties. Using these systems, it has been possible to explore fundamental properties of the metal–oxide interface (composition, structure, electronic state), which determine catalytic performance in the oxidation of CO, the water–gas shift and the hydrogenation of CO 2 to methanol. Recently, there has been a significant advance in the preparation of oxide/metal catalysts for technical or industrial applications. In conclusion, one goal is to identify methods able to control in a precise way the size of the deposited oxide particles and their structure on the metal substrate.

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

Fundamentals of Using Cracked Film Lithography to Pattern Transparent Conductive Metal Grids for Photovoltaics

The fundamentals of using cracked film lithography (CFL) to fabricate metal grids for transparent contacts in solar cells were studied. The underlying physics of drying-induced cracks were well-predicted by an empirical correlation relating crack spacing to capillary pressure. CFL is primarily controlled by varying the crack template thickness, which establishes a three-way tradeoff between the areal density of cracks, crack width, and spacing between cracks, which in turn determine final grid transmittance, grid sheet resistance, and the semiconductor resistance for a given solar cell. Since CFL uses a lift-off process, an additional constraint is that the metal thickness must be less than 1/3 of the crack template thickness. Furthermore, the transmittance/grid sheet resistance/wire spacing tradeoffs measured in this work were used to calculate solar cell performance: CFL-patterned grids should outperform screen-printed grids for narrow cells (0.5–2 cm wide) and/or cells with high semiconductor sheet resistance (=100 O/sq), making CFL attractive for monolithically integrated thin-film photovoltaic modules.

14 SOLAR ENERGY↗
DOE OSTI2020

Perspectives for Polymer Electrolytes: A View from Fundamentals of Ionic Conductivity

We present a brief overview of current developments in the field of polymer electrolytes, with the focus on single-ion conducting polymers. The latter have significant advantages relative to electrolytes with dual-ion conductivity for use in energy storage devices. First we discuss various mechanisms of ionic conductivity in polymers and fundamental limitations imposed by these mechanisms. We also emphasize the role of ion–ion correlations in conductivity that are not negligible in concentrated and semidilute ionic systems. Next we discuss several classes of polymer electrolytes (gels, block copolymers, and composites) that are already employed or have good potential to be employed in current battery technologies. At the end we discuss perspectives for the design of dry single-ion conducting polymer electrolytes with required room temperature conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Unraveling the fundamental mechanisms of solvent-additive-induced optimization of power conversion efficiencies in organic photovoltaic devices

The realization of controllable morphologies of bulk heterojunction (BHJ) in organic photovoltics (OPVs) is one of the key factors in obtaining high-efficiency devices. Here via simultaneous monitoring of the three-dimensional nanostructural modifications in BHJ correlated with the optical analysis and theoretical modeling of charge transport, we provide new insights into the fundamental mechanisms essential for the optimization of (power conversion efficiency) PCEs with additive processing. Our results demonstrate how a trace amount of diiodooctane (DIO) remarkably changes the vertical phase morphology of the active layers resulting in formation of a well-mixed donor-acceptor compact film, augments charge transfer and PCEs. In contrast, excess amount of DIO promotes a massive reordering and results loosely packed mixed phase vertical phase morphology with large clusters leading to deterioration in PCEs. Theoretical modeling of charge transport reveals that DIO increases the mobility of electrons and holes (the charge carriers) by affecting the energetic disorder and electric field dependence of the mobility. Our results show the significant of phase separation and carrier transport pathways to achieve optimal device performances.

14 SOLAR ENERGY↗