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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 865 records · Page 48

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Analyzing the co-evolution of green technology diffusion and consumers’ pro-environmental attitudes: An agent-based model

Massive diffusion of green technologies is significant for building a cleaner world. However, the process of technology diffusion is usually slow and complex. An in-depth understanding of the mechanism regarding green technology diffusion is an essential precondition for effectively stimulating this process. Green technology diffusion heavily involves both social and technological changes. Although existing studies have provided rich knowledge about identifying critical drivers and barriers affecting green technology diffusion, research that considers consumers’ pro-environmental attitudes and green technology diffusion as an evolving system is still sparse. Aiming at exploring the co-evolution of consumers’ pro-environmental attitudes and green technology diffusion, this paper builds an agent-based model that integrates the relative agreement model with technology diffusion theories to conduct a sequence of controlled numerical experiments, which progressively unveil how attitudinal and technological factors impact green technology diffusion. The main findings include that (1) improving consumers’ pro-environmental attitudes is prominently beneficial to green technology diffusion and maturation; (2) technology maturity has very limited impact on consumers’ first-time purchases but significantly affects consumers’ satisfaction, which would further impact consumers’ repeat purchases; (3) consumers that do not support green technologies frequently emerge during the evolution of attitudes (despite the high technology maturity), which corresponds to the emergence of the anti-environmental groups observed in the real world; (4) active interactions between non-adopters enable their attitudes to converge, which results in the polarization of consumers’ attitudes.

ABM↗

DOE OSTI2026

Theoretical Insights into Reaction-Induced Transformation and Tuning of Catalytic Behavior in Heterogenous Catalysis

Reaction-induced transformations in heterogenous catalysis represent diverse phenomena that challenge traditional views of static catalyst surfaces. From surface adsorbate dynamics, atomic rearrangements, to composition and phase transitions, these processes reveal the profound differences between idealized model systems under ultrahigh vacuum and the complex, evolving interfaces that govern real catalytic behaviors under reaction conditions. Here, this perspective reviews recent theoretical efforts to provide atomic-level mechanistic insights into significant reaction-induced transformations and their impact on catalytic activity and selectivity. It underscores the need for an integrated framework that combines predictive simulations with operando characterization to uncover active sites and mechanisms under realistic operating conditions. Achieving this requires accelerating existing simulations to fully capture diverse reaction-induced surface dynamics, enabling scalable and accurate modeling of catalysts as condition-dependent, dynamically evolving systems. Such approaches are critical to bridge the gap between theory and practice, offering a pathway to more impactful and predictive catalyst design.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Relativistic two-component projection-based quantum embedding for open-shell systems

In this work, we present a relativistic quantum embedding formalism capable of variationally treating relativistic effects, including scalar-relativity and spin–orbit coupling. We extend density functional theory (DFT)-in-DFT projection-based quantum embedding to a relativistic two-component formalism, where the full spin magnetization vector form is retained throughout the embedding treatment. To benchmark various relativistic embedding schemes, spin–orbit splitting of the nominally t 2g valence manifold of W(CO) 6 , exchange coupling of [(H 3 N) 4 Cr(OH) 2 Cr(NH 3 ) 4 ] 4+ , and the dissociation potential curve of WF 6 are investigated. The relativistic embedding formalism introduced in this work is well suited for efficient modeling of open-shell systems containing late transition metal, lanthanide, and actinide molecular complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1973

Airborne Laser Polar Nephelometer

A polar nephelometer has been developed at NCAR to measure the angular variation of the intensity of light scattered by air molecules and particles. The system has been designed for airborne measurements using outside air ducted through a 5-cm diameter airflow tube; the sample volume is that which is common to the intersection of a collimated source beam and the detector field of view within the airflow tube. The source is a linearly polarized helium-neon laser beam. The optical system defines a collimated field-of-view (0.5deg half-angle) through a series of diaphragms located behind a I72-mm focal length objective lens. A photomultiplier tube is located immediately behind an aperture in the focal plane of the objective lens. The laser beam is mechanically chopped (on-off) at a rate of 5 Hz; a two-channel pulse counter, synchronized to the laser output, measures the photomultiplier pulse rate with the light beam both on and off. The difference in these measured pulse rates is directly proportional to the intensity of the scattered light from the volume common to the intersection of the laser beam and the detector field-of-view. Measurements can be made at scattering angles from 15deg to 165deg with reference to the direction of propagation of the light beam. Intermediate angles are obtained by selecting the angular increments desired between these extreme angles (any multiple of 0.1deg can be selected for the angular increment; 5deg is used in normal operation). Pulses provided by digital circuits control a stepping motor which sequentially rotates the detector by pre-selected angular increments. The synchronous photon-counting system automatically begins measurement of the scattered-light intensity immediately after the rotation to a new angle has been completed. The instrument has been flown on the NASA Convair 990 airborne laboratory to obtain data on the complex index of refraction of atmospheric aerosols. A particle impaction device is operated simultaneously to collect particles from the same airflow tube used to make the scattered-light measurements. A size distribution function is obtained by analysis of the particles collected by the impaction device. Calculated values of the angular variation of the scattered-light intensity are obtained by applying Mie scattering theory to the observed size distribution function and assuming different values of the complex index of refraction of the particles. The calculated values are then compared with data on the actual variation of the scattered-light intensity obtained with the polar nephelometer. The most probable value of the complex refractive index is that which provides the best fit between the experimental light scattering data and the parameters calculated from the observed size distribution function.

Grams, Gerald W.↗

DOE OSTI2024

Lithium Storage Mechanisms and Electrochemical Behavior of a Molybdenum Disulfide Nanoparticle Anode

This study investigates the electrochemical behavior of molybdenum disulfide (MoS 2 ) as an anode in Li-ion batteries, focusing on the extra capacity phenomenon. Employing advanced characterization methods such as in situ and ex situ X-ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy, and transmission electron microscopy, the research unravels the complex structural and chemical evolution of MoS 2 throughout its cycling. A key discovery is the identification of a unique Li intercalation mechanism in MoS 2 , leading to the formation of reversible Li x MoS 2 phases that contribute to the extra capacity of the MoS 2 electrode. Density function theory calculations suggest the potential for overlithiation in MoS 2 , predicting Li 5 MoS 2 as the most energetically favorable phase within the lithiation–delithiation process. Additionally, the formation of a Li-rich phase on the surface of Li 4 MoS 2 is considered energetically advantageous. After the first discharge, the battery system engages in two main reactions. One involves operation as a Li-sulfur battery within the carbonate electrolyte, and the other is the reversible intercalation and deintercalation of Li in Li x MoS 2 . The latter reaction contributes to the extra capacity of the battery. The incorporation of reduced graphene oxide as a conductive additive in MoS 2 electrodes notably improves their rate capability and cycling stability.

Lithium Rich Phase↗

DOE OSTI2025

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

Here, conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln 3+ ) interactions with coordination systems representing bulk solvent water and protein binding sites. Energy decomposition analysis (EDA) showed differences in the energetic components of Ln 3+ interaction with representatives of solvent (water, H 2 O) and protein binding sites (acetate, CH 3 COO – ), highlighting the importance of accurate description of electrostatics and polarization in computational modeling of REM interactions with biological and bioinspired molecules. Relative binding free energies were obtained for Ln 3+ with coordination complexes originating from binding sites in PDB structures of a lanthanum binding peptide (PDB entry 7CCO) and LanM, with explicit consideration of the first hydration shell waters, according to quasi-chemical theory (QCT). Beyond the first shell, the bulk solvent environment was represented with an implicit continuum model. Ln 3+ interactions with (H 2 O) 9 and both binding site models became more favorable, moving down the periodic series. This trend was more pronounced with the protein binding site models than with water, resulting in affinity increasing with periodic number, except for the last REM, Lu 3+ , which bound less favorably than the preceding element, Yb 3+ . Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. Conversely, the previously reported experimental data for LanM show a preference for the earlier lanthanides; this is likely due to longer-range interactions and cooperative effects, which are not represented by the reduced models. Using the truncated 7CCO binding site model, the magnitude and trend of the experimental Ln 3+ relative binding free energies for the whole 7CCO peptide were reproduced. In contrast to the previously reported experimental data for LanM, the peptide preferentially binds the earlier lanthanides. This difference likely arises due to longer-range interactions and cooperative effects not represented by the peptide. Further investigation of Ln 3+ interactions with whole proteins using polarizable molecular mechanics models with explicit solvent is warranted to understand the influence of longer-ranged interactions, cooperativity, and bulk solvent. Nevertheless, the present work provides new insights into Ln 3+ interactions with biomolecules and presents an effective computational platform for designing specific single-site REM binding peptides more efficiently.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Non-equilibrium signal integration in hydrogels

Abstract Materials that perform complex chemical signal processing are ubiquitous in living systems. Their synthetic analogs would transform developments in biomedicine, catalysis, and many other areas. By drawing inspiration from biological signaling dynamics, we show how simple hydrogels have a previously untapped capacity for non-equilibrium chemical signal processing and integration. Using a common polyacrylic acid hydrogel, with divalent cations and acid as representative stimuli, we demonstrate the emergence of non-monotonic osmosis-driven spikes and waves of expansion/contraction, as well as traveling color waves. These distinct responses emerge from different combinations of rates and sequences of arriving stimuli. A non-equilibrium continuum theory we developed quantitatively captures the non-monotonic osmosis-driven deformation waves and determines the onset of their emergence in terms of the input parameters. These results suggest that simple hydrogels, already built into numerous systems, have a much larger sensing space than currently employed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

High Pressure Synthesis of Rubidium Superhydrides

Through laser-heated diamond anvil cell experiments, we synthesize a series of rubidium superhydrides and explore their properties with synchrotron x-ray powder diffraction and Raman spectroscopy measurements, combined with density functional theory calculations. Upon heating rubidium monohydride embedded in H 2 at a pressure of 18 GPa, we form RbH 9 − I , which is stable upon decompression down to 8.7 GPa, the lowest stability pressure of any known superhydride. At 22 GPa, another polymorph, RbH 9 − II is synthesised at high temperature. Unique to the Rb-H system among binary metal hydrides is that further compression does not promote the formation of polyhydrides with higher hydrogen content. Instead, heating above 87 GPa yields RbH 5 , which exhibits two polymorphs ( RbH 5 − I and RbH 5 − II ). All of the crystal structures comprise a complex network of quasimolecular H 2 units and H − anions, with RbH 5 providing the first experimental evidence of linear H 3 − anions. Published by the American Physical Society 2025

Kuzovnikov, Mikhail A.↗

DOE OSTI2021

First principles calculations in support of Pu aging: calculating the effects of lattice imperfections on thermodynamics

Plutonium (Pu) has, in theory, well defined crystal structures: its atoms are arranged in regular spatial patterns. But Pu is radioactive, and as its nuclei decay those regular spatial patterns are interrupted. The interruptions are lattice imperfections, which are known to affect how materials respond to their environment. To adequately model Pu, we need to know which lattice imperfections are present, how they interact with each other, and how they affect the material’s response to its environment. The work presented here aims to use density functional theory (DFT) calculations to begin to answer the latter, in particular, how individual lattice imperfections affect measurable effects including thermal expansion (the change in volume in response to a change in temperature), heat capacity (the amount of thermal energy needed to change a material’s temperature), and elastic moduli (a material’s resistance to applied stresses). Pu poses many computational challenges. The $\textit{f}$ electrons require special attention. Of all the elements, Pu has the largest number of electrons that must be included in the calculations. Thermal effects require calculating the phonons (the lattice vibrations), which for systems containing lattice imperfections demand large, complex computational cells - but computational resources limit the size and complexity. With careful restructuring of how the calculations are performed, all these challenges have been met to enable calculations that provide insight into how lattice imperfections affect Pu’s response to its environment. Reported here are the computational challenges and the advances developed to meet them, along with the first results showing the strong effect that one prototype lattice imperfection (an interstitial Pu atom in a delta-phase Pu lattice) has on Pu’s response to its environment.

36 MATERIALS SCIENCE↗

DOE OSTI2021

High-Entropy Ceramic Coatings: Transformative New Materials for Environmentally-Compatible Thin-Film Insulators against High-T Molten Salts

An emerging new class of promising materials, High-Entropy Ceramics (HECs) or Compositionally-Complex Ceramics (CCCs), have been successfully fabricated in the last three years. This project evaluates HECs/CCCs in the concentrated solar power (CSP) context. In this project, we have identified a couple of simple, and key descriptors governing thermal conductivity in HECs. Size disorder among the cations was found to have a strong influence on the thermal conductivity across multiple systems and throughout a vast compositional space. Since identifying this, we have optimized previous compositions to achieve low thermal conductivities of $k$~$1-1.4Wm{-1}K{-1}$. We have further reduced our selection of promising compositions based on project guidelines and applied a theory that can potentially predict reactivity with molten salts to identify a small set of HECs that are suitable for further molten salt heat transfer media (HTM) stability testing. Many compositions reveal poor resistance to molten chloride salt after being exposed for 24 h compared to the reference structural alloy, Haynes 230. However, after 100 h, a few HECs/CCCs show strong parabolic rate constant effects and provide greater resistance to chloride salt compared to Haynes 230 alloy, which shows more linear kinetics. Postmortem characterization of the microstructure reveals the parabolic rate constant originates from a dense reaction layer form at the interface. This feature is absent in Haynes 230, which only shows grain boundary infiltration. The HECs/CCCs were also put in contact with the metal alloy under Ar for 800 h at 800°C and show negligible interaction. Lastly, parabolic rate constant HECs/CCCs also have low thermal conductivity $(<2 Wm^{-1} K^{-1})$ at 800°C. These specimens satisfy all project requirements and demonstrate their promising application in next-generation CSP.

14 SOLAR ENERGY↗

NASA NTRS2002

Multiagent Work Practice Simulation: Progress and Challenges

Modeling and simulating complex human-system interactions requires going beyond formal procedures and information flows to analyze how people interact with each other. Such work practices include conversations, modes of communication, informal assistance, impromptu meetings, workarounds, and so on. To make these social processes visible, we have developed a multiagent simulation tool, called Brahms, for modeling the activities of people belonging to multiple groups, situated in a physical environment (geographic regions, buildings, transport vehicles, etc.) consisting of tools, documents, and computer systems. We are finding many useful applications of Brahms for system requirements analysis, instruction, implementing software agents, and as a workbench for relating cognitive and social theories of human behavior. Many challenges remain for representing work practices, including modeling: memory over multiple days, scheduled activities combining physical objects, groups, and locations on a timeline (such as a Space Shuttle mission), habitat vehicles with trajectories (such as the Shuttle), agent movement in 3d space (e.g., inside the International Space Station), agent posture and line of sight, coupled movements (such as carrying objects), and learning (mimicry, forming habits, detecting repetition, etc.).

Clancey, William J.↗

DOE OSTI2024

Computational Advances in Ionic Liquid Applications for Green Chemistry: A Critical Review of Lignin Processing and Machine Learning Approaches

The valorization and dissolution of lignin using ionic liquids (ILs) is critical for developing sustainable biorefineries and a circular bioeconomy. This review aims to critically assess the current state of computational and machine learning methods for understanding and optimizing IL-based lignin dissolution and valorization processes reported since 2022. The paper examines various computational approaches, from quantum chemistry to machine learning, highlighting their strengths, limitations, and recent advances in predicting and optimizing lignin-IL interactions. Key themes include the challenges in accurately modeling lignin’s complex structure, the development of efficient screening methodologies for ionic liquids to enhance lignin dissolution and valorization processes, and the integration of machine learning with quantum calculations. These computational advances will drive progress in IL-based lignin valorization by providing deeper molecular-level insights and facilitating the rapid screening of novel IL-lignin systems.

09 BIOMASS FUELS↗

DOE OSTI2020

Horizon constraints on holographic Green’s functions

We explore a new class of general properties of thermal holographic Green’s functions that can be deduced from the near-horizon behaviour of classical perturbations in asymptotically anti-de Sitter spacetimes. We show that at negative imaginary Matsubara frequencies and appropriate complex values of the wavenumber the retarded Green’s functions of generic operators are not uniquely defined, due to the lack of a unique ingoing solution for the bulk perturbations. From a boundary perspective these ‘pole-skipping’ points correspond to locations in the complex frequency and momentum planes at which a line of poles of the retarded Green’s function intersects with a line of zeroes. As a consequence the dispersion relations of collective modes in the boundary theory at energy scales ω ~ T are directly constrained by the bulk dynamics near the black-brane horizon. For the case of conserved U(1) current and energy-momentum tensor operators we give examples where the dispersion relations of hydrodynamic modes pass through a succession of poleskipping points as real wavenumber is increased. We discuss implications of our results for transport, hydrodynamics and quantum chaos in holographic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Data for: Subsurface Interface Structure Controlling Local Electronic Properties of Epitaxial Graphene on SiC(0001)

Recently realized high-mobility semiconducting epitaxial graphene on silicon carbide, provided an important step towards integration of the graphene-based system into active components in post-silicon micro- and nano-electronics. However, the exact atomic-scale structure and the complex bonding configurations of the first epitaxial graphene carbon layer remain an open problem. Our recent report has shed new light on understanding this interface, where the external transverse electric field-dependent dynamic switching behavior of the Cbuffer-SiC bonds was observed. Here, using scanning tunneling microscopy and spectroscopy (STM and STS), we present the direct evidence of silicon (Si) vacancies at the interface and provide their distribution at the topmost reconstructed SiC(0001) layer. Experimental STM and density functional theory modeling data were used in the preparation of figures in a published article in the Journal of Physical Chemistry Letters. Files related to the figures and supplementary materials in the article are present in this dataset in .txt format.

Condensed matter imaging↗

DOE OSTI2025

Data for: Subsurface Interface Structure Controlling Local Electronic Properties of Epitaxial Graphene on SiC(0001)

Condensed matter imaging↗

NASA NTRS2001

Multiagent Work Practice Simulation: Progress and Challenges

Modeling and simulating complex human-system interactions requires going beyond formal procedures and information flows to analyze how people interact with each other. Such work practices include conversations, modes of communication, informal assistance, impromptu meetings, workarounds, and so on. To make these social processes visible, we have developed a multiagent simulation tool, called Brahms, for modeling the activities of people belonging to multiple groups, situated in a physical environment (geographic regions, buildings, transport vehicles, etc.) consisting of tools, documents, and a computer system. We are finding many useful applications of Brahms for system requirements analysis, instruction, implementing software agents, and as a workbench for relating cognitive and social theories of human behavior. Many challenges remain for representing work practices, including modeling: memory over multiple days, scheduled activities combining physical objects, groups, and locations on a timeline (such as a Space Shuttle mission), habitat vehicles with trajectories (such as the Shuttle), agent movement in 3D space (e.g., inside the International Space Station), agent posture and line of sight, coupled movements (such as carrying objects), and learning (mimicry, forming habits, detecting repetition, etc.).

Clancey, William J.↗

NASA NTRS2002

The Retrospective Iterated Analysis Scheme for Nonlinear Chaotic Dynamics

Atmospheric data assimilation is the name scientists give to the techniques of blending atmospheric observations with atmospheric model results to obtain an accurate idea of what the atmosphere looks like at any given time. Because two pieces of information are used, observations and model results, the outcomes of data assimilation procedure should be better than what one would get by using one of these two pieces of information alone. There is a number of different mathematical techniques that fall under the data assimilation jargon. In theory most these techniques accomplish about the same thing. In practice, however, slight differences in the approaches amount to faster algorithms in some cases, more economical algorithms in other cases, and even give better overall results in yet some other cases because of practical uncertainties not accounted for by theory. Therefore, the key is to find the most adequate data assimilation procedure for the problem in hand. In our Data Assimilation group we have been doing extensive research to try and find just such data assimilation procedure. One promising possibility is what we call retrospective iterated analysis (RIA) scheme. This procedure has recently been implemented and studied in the context of a very large data assimilation system built to help predict and study weather and climate. Although the results from that study suggest that the RIA scheme produces quite reasonable results, a complete evaluation of the scheme is very difficult due to the complexity of that problem. The present work steps back a little bit and studies the behavior of the RIA scheme in the context of a small problem. The problem is small enough to allow full assessment of the quality of the RIA scheme, but it still has some of the complexity found in nature, namely, its chaotic-type behavior. We find that the RIA performs very well for this small but still complex problem which is a result that seconds the results of our early studies.

Todling, Ricardo↗

DOE OSTI2020

Insights into Molecular Magnetism in Metal–Metal Bonded Systems as Revealed by a Spectroscopic and Computational Analysis of Diiron Complexes

A pair of bimetallic compounds featuring Fe–Fe bonds, [Fe( i PrNPPh 2 ) 3 FeR] (R = PMe 3 , ≡N t Bu), have been investigated using High-Frequency Electron Paramagnetic Resonance (HFEPR) as well as field- and temperature-dependent 57 Fe nuclear γ resonance (Mössbauer) spectroscopy. To gain insight into the local site electronic structure, we have concurrently studied a compound containing a single Fe(II) in a geometry analogous to that of one of the dimer sites. Our spectroscopic studies have allowed for the assessment of the electronic structure via the determination of the zero-field splitting and 57 Fe hyperfine parameters for the entire series. We also report on our efforts to correlate structure with physical properties in metal–metal bonded systems using ligand field theory guided by quantum chemical calculations. Through the insight gained in this study, we discuss strategies for the design of single-molecule magnets based on polymetallic compounds linked via direct metal–metal bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗