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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Measuring Climate and Water Risk across the Bulk Power System

As climate impacts increase and power systems transition to renewables, planners and operators need insights into climate risks to power generation and infrastructure to ensure reliable decision-making in the short and long-term. We present a standardized, consistent mechanism for utilities and system operators to evaluate the climate- and water-related risks of their current and future grid assets. Using a risk-based approach on the combined outcomes of high-fidelity climate drivers together with water and power system models, we examine the temperature and water availability impacts within the contiguous United States to power system assets at the water basin level in three different time periods and report resulting outcomes on lost capacity across different expansion scenarios and climate models. The results indicate that air temperature has the highest effect on derating. Changes in streamflow do not have a large impact on generation capacity at the national level. Electric sector buildout scenarios each have a unique regional risk profile, depending on the technology mix and total capacity, although risks from high temperatures are significant for both traditional and renewable energy generation. Stakeholders can use this approach to monitor effects of generation capacity losses and potential impacts as climate, generation mix, and infrastructure change.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Protein–Ligand Binding Free-Energy Calculations with ARROW–A Purely First-Principles Parameterized Polarizable Force Field

Protein–ligand binding free-energy calculations using molecular dynamics (MD) simulations have emerged as a powerful tool for in silico drug design. Here, we present results obtained with the ARROW force field (FF)–a multipolar polarizable and physics-based model with all parameters fitted entirely to high-level ab initio quantum mechanical (QM) calculations. ARROW has already proven its ability to determine solvation free energy of arbitrary neutral compounds with unprecedented accuracy. The ARROW FF parameterization is now extended to include coverage of all amino acids including charged groups, allowing molecular simulations of a series of protein–ligand systems and prediction of their relative binding free energies. We ensure adequate sampling by applying a novel technique that is based on coupling the Hamiltonian Replica exchange (HREX) with a conformation reservoir generated via potential softening and nonequilibrium MD. ARROW provides predictions with near chemical accuracy (mean absolute error of ~0.5 kcal/mol) for two of the three protein systems studied here (MCL1 and Thrombin). The third protein system (CDK2) reveals the difficulty in accurately describing dimer interaction energies involving polar and charged species. Overall, for all of the three protein systems studied here, ARROW FF predicts relative binding free energies of ligands with a similar accuracy level as leading nonpolarizable force fields.

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

Role of Cation Ordering on Device Performance in (Ag,Cu)InSe 2 Solar Cells with KF Post-Deposition Treatment

CuInSe 2 (CIS) has been proposed as an attractive bottom cell candidate in tandem solar cells. However, to justify the coupling with high-performance top cells (e.g., perovskites, GaAs), significant work on improving the efficiency is required. To this extent, several authors have demonstrated the benefits of alkali post-deposition treatments (PDT) to increase device open-circuit voltage (V oc ) in CIS and how Ag alloying - (Ag,Cu)InSe 2 (ACIS) - reduces defect density and enhances current collection in devices. Herein, we present a detailed study of the role that KF-PDT plays on CIS and ACIS absorber composition and structure, and propose an explanation for the decreased V oc observed when silver and potassium coexist in the system (ACIS + KF). Through a suite of synchrotron-based techniques, we investigate the nanoscale chemical distribution of the films and the formation of secondary phases. Through photoluminescence imaging, we observed a high degree of passivation with the addition of KF, and synchrotron-based X-ray diffraction confirmed the absence of a KInSe 2 surface layer usually considered to be a passivating agent. Raman spectroscopy and synchrotron X-ray fluorescence show the increased presence of Cu- and Se-poor clusters in ACIS + KF, which are correlated to significantly reduced X-ray beam-induced current (XBIC). An increase in the intensity of the E/B 2 stretching mode of CIS is attributed to cation ordering near the junction and is found to track inversely to bulk V oc measurements. The cation ordering is hypothesized to arise from the formation and redistribution of defects that normally occur near the surfaces of CIS as a consequence of its polar character. Here, these defects compensate each other, and the overall inhomogeneity of the charge distribution generates electrostatic potential fluctuations that greatly increase the saturation current and hence reduce the open-circuit voltage of the device.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanistic Insights into the Interplay between Ion Intercalation and Water Electrolysis in Aqueous Batteries

Improving electrolyte stability to suppress water electrolysis represents a basic principle for designing aqueous batteries. Herein, we investigate counterintuitive roles that water electrolysis plays in regulating intercalation chemistry. Using the Na x Fe[Fe(CN) 6 ]∥NaTi 2 (PO 4 ) 3 (x < 1) aqueous battery as a platform, we report that high-voltage overcharging can serve as an electrochemical activation approach to achieving concurrent Na-ion intercalation and an electrolytic oxygen evolution reaction. When the cell capacity is intrinsically limited by deficient cyclable Na ions, the electrolytic water oxidation on the cathode allows for extra Na-ion intercalation from the electrolyte to the NaTi 2 (PO 4 ) 3 anode, leading to a major increase in cyclable Na ions and specific capacity. Furthermore, the parasitic oxygen generation and potential transition-metal dissolution, as proved by our synchrotron and imaging tools, can be significantly mitigated with a simple reassembling approach, which enables stable electrochemical performance and sheds light on manipulating ion intercalation and water electrolysis for battery fast charging and recycling.

25 ENERGY STORAGE↗
DOE OSTI2023

Oxidative Grafting for Catalyst Synthesis in Surface Organometallic Chemistry

The development of new methods of catalyst synthesis with the potential to generate active site structures orthogonal to those accessible by traditional protocols is of great importance for discovering new materials for addressing challenges in the evolving energy and chemical economy. Here, in this work, the generality of oxidative grafting of organometallic and well-defined molecular metal precursors onto redox-active surfaces such as manganese dioxide (MnO 2 ) and lithium manganese oxide (LiMn 2 O 4 ) is investigated. Nine molecular metal precursors are explored, spanning groups 4–11 and each of the three periods of the transition metal series. The byproducts of the oxidative grafting reaction, a mixture of protodemetalation and ligand homocoupling for several organometallic precursors, was found to provide insights into the mechanism of the grafting reaction, suggesting oxidation of both the metal d-orbitals, as well as the metal–carbon σ-bonds, resulting in ejection of the ligand radical fragment. Analysis of the supported structures and oxidation state by X-ray absorption spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS) suggests that several of the chemisorbed metal ions are intercalated into interstitial vacancies of the surface structure while other complexes form intact molecular fragments on the surface. Proof of concept for the use of this metalation protocol to generate diverse, metal-dependent catalytic performance is demonstrated by the application of these materials in the conversion of cyclohexane to K/A oil (cyclohexanol and cyclohexanone) with tert-butyl hydroperoxide, as well as in the low-temperature (T ≤ 50 °C) oxidation of carbon monoxide to carbon dioxide.

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

Operando Mechanistic Studies of CO 2 Hydrogenation by Ruthenium Complexes Using High-Pressure NMR Spectroscopy

As a result of increased energy demands, the ability to both reduce carbon dioxide with dihydrogen to formate and conduct the reverse reaction with the same catalyst is of interest as a method for potential fuel generation and use. Ruthenium bis(diphosphine) complexes with and without pendant amines were reacted with mixtures of CO 2 /H 2 gases in the presence of added base to catalytically yield formate; when the base was triethylamine, the reaction was found to be reversible. The reactions were monitored using high-pressure operando 1 H and 31 P{ 1 H} NMR spectroscopy at 18 °C in THF under 40 atm of a 1:1 mixture of H 2 and CO 2 . The rate of production of formate was correlated with the observation of specific organometallic species by NMR spectroscopy under catalytic conditions, including a hydrido–dihydrogen complex. From this operando study, a mechanism is proposed with two competing catalytic cycles for which the predominant cycle is dependent on which base and catalyst are used. Finally, the role of the base is shown to be vital for both catalytic rate and reversibility of the chemical transformation, indicating base selection should be carefully considered.

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

Physics-Guided Continual Learning for Predicting Emerging Aqueous Organic Redox Flow Battery Material Performance

Aqueous organic redox flow batteries (AORFBs) have gained popularity in renewable energy storage due to their low cost, environmental friendliness and scalability. The rapid discovery of aqueous soluble organic (ASO) redox-active materials necessitates efficient machine learning surrogates for predicting battery performance. The physics-guided continual learning (PGCL) method proposed in this study can incrementally learn data from new ASO electrolytes while addressing catastrophic forgetting issues in conventional machine learning. Using a AORFB database with a thousand potential materials generated by a 780 $\text{cm}^2$ interdigitated cell model, PGCL incorporates AORFB physics to optimize the continual learning task formation and training strategies to retain previously learned battery material knowledge. Finally, the trained PGCL demonstrates its capability in assessing emerging ASO materials within the established parameter space when evaluated with the dihydroxyphenazine isomers.

25 ENERGY STORAGE↗
DOE OSTI2024

Chemical Long-Range Disorder in Prussian Blue Analogues for Potassium Storage

Ordered Prussian blue analogues (PBAs) are vital cathode materials for ion storage, but strong interactions between the framework and host ions, especially large ions like K + , hinder ion migration, leading to poor diffusion kinetics and reduced reaction activity. Here, in this study, we present an approach to overcome this challenge by constructing chemical long-range disorder (LRD) in PBAs, involving maintaining inherent local coordination while introducing disorder over long-range spatial dimensions. Order control is achieved by introducing a large-sized lattice to disrupt the original lattice growth during synthesis. Unlike traditional monocrystalline particles, the abundant grain boundaries in the obtained LRD structure create significant potential fluctuations, generating additional electric fields that enhance ion transport. Furthermore, the short lattice coherence length reduces interaction between the framework and K + . These factors collectively contribute to the improved electrochemical activity of LRD PBAs during K + storage. This finding opens new avenues for designing PBA structures and offers insights into their structure-electrochemical performance relationship.

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

Influence of Tundra Polygon Type and Climate Variability on CO 2 and CH 4 Fluxes Near Utqiagvik, Alaska

Arctic tundra has the potential to generate significant climate feedbacks, but spatial complexity makes it difficult to quantify the impacts of climate on ecosystem-atmosphere fluxes, particularly in polygonal tundra comprising wetter and drier polygon types on the scale of tens of meters. We measured CO 2 , CH 4 , and energy fluxes using eddy covariance for 7 yr (April to November, 2013–2019) in polygonal tundra near Utqiagvik, Alaska. This period saw the earliest snowmelt, latest snow accumulation, and hottest summer on record. To estimate fluxes by polygon type, we combined a polygon classification with a flux-footprint model. Methane fluxes were highest in the summer months but were also large during freeze-up and increased with the warming trend in August–November temperatures. While CO 2 respiration had a consistent, exponential relationship with temperature, net ecosystem exchange was more variable among years. CO 2 and CH 4 exchange (June–September) ranged between -0.83 (Standard error [SE] = 0.03) and -1.32 (SE = 0.04) μmol m -2 s-1 and 13.92 (SE = 0.26)—23.42 (SE = 0.45) nmol m -2 s -1 , respectively, and varied interannually (p ≤ 0.05). The maximum-influence method effectively attributed fluxes to polygon types. Areas dominated by low-centered polygons had higher CO 2 fluxes except in 2016–2017. Methane fluxes were highest in low-centered polygons 2013–2015 and in flat-centered polygons in subsequent years, possibly due to increasing temperature and precipitation. Sensible and latent heat fluxes also varied significantly among polygon types. Accurate characterization of Arctic fluxes and their climate dependencies requires spatial disaggregation and long term observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Structure of a biohybrid photosystem I-platinum nanoparticle solar fuel catalyst

Biohybrid solar fuel catalysts leverage natural light-driven enzymes to produce valuable fuel products. One useful biological platform for such a system is photosystem I, a pigment-protein complex that captures sunlight and converts it into chemical energy with near unity quantum efficiency, which generates low potential reducing equivalents for metabolism. Realizing and understanding the molecular basis for an approach that utilizes those electrons and stores solar energy as a fuel is therefore appealing. Here, we report the 2.27-Å global resolution cryo-EM structure of a photosystem I complex with bound platinum nanoparticles that catalyzes light-driven H 2 production. The platinum nanoparticle binding sites and possible stabilizing interactions are described. Overall, the investigation reveals a direct structural look at a photon-to-fuels photosynthetic biohybrid system.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

The potential of carbon markets to accelerate green infrastructure based water quality trading

Green infrastructure solutions can improve in-stream water quality in lieu of building electricity-consuming gray infrastructure. Permitted under the United States Clean Water Act, these programs allow regulated utilities to trade point-source water quality obligations with non-point source mitigation efforts in the watershed. Carbon financing can provide an incentive for water quality trading. Here we combine data on impaired waters, treatment technologies, and life cycle greenhouse gas emissions in the Contiguous United States, and compare traditional treatment technologies to alternative green infrastructure. We find green infrastructure could save $\$15.6$ billion dollars, 21.2 terawatt-hours of electricity, and 29.8 million tonnes of carbon dioxide equivalent emissions per year while sequestering over 4.2 million tonnes CO2e per year over a 40 year time horizon. Green infrastructure solutions may have the potential to generate $\$679$ million annually in carbon credit revenue (at $\$20$ per credit), which represents a unique opportunity to help accelerate water quality trading.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Analysis of multi-electron, multi-step homogeneous catalysis by rotating disc electrode voltammetry: theory, application, and obstacles

Rotating disc electrode (RDE) voltammetry has been widely adopted for the study of heterogenized molecular electrocatalysts for multi-step fuel-forming reactions but this tool has never been comprehensively applied to their homogeneous analogues. Here, the utility and limitations of RDE techniques for mechanistic and kinetic analysis of homogeneous molecular catalysts that mediate multi-electron, multi-substrate redox transformations are explored. Using the ECEC' reaction mechanism as a case study, two theoretical models are derived based on the Nernst diffusion layer model and the Hale transformation. Current–potential curves generated by these computational strategies are compared under a variety of limiting conditions to identify conditions under which the more minimalist Nernst Diffusion Layer approach can be applied. Based on this theoretical treatment, strategies for extracting kinetic information from the plateau current and the foot of the catalytic wave are derived. RDEV is applied to a cobaloxime hydrogen evolution reaction (HER) catalyst under non-aqueous conditions in order to experimentally validate this theoretical framework and explore the feasibility of RDE as a tool for studying homogeneous catalysts. Importantly, analysis of the foot-of-the-wave via this theoretical framework provides rate constants for elementary reaction steps that agree with those extracted from stationary voltammetric methods, supporting the application of RDE to study homogeneous fuel-forming catalysts. Lastly, obstacles encountered during the kinetic analysis of cobaloxime, along with the voltammetric signatures used to diagnose this reactivity, are discussed with the goal of guiding groups working to improve RDE set-ups and help researchers avoid misinterpretation of RDE data.

08 HYDROGEN↗
DOE OSTI2021

Plasma expansion and relativistic filamentation in intense laser-irradiated cone targets

We report that compound parabolic concentrator (CPC) cone targets have been shown to produce increased MeV photons on the NIF-ARC by 10× over flat targets. Multiple x-ray frames can potentially be generated by firing the NIF-ARC's beamlets into distinct cone targets at few nanosecond relative delays. This requires that the cone targets with delayed beams are not degraded by their proximity to previous targets. One concern is that the spatial wings of a beam fired into one target can fall on neighboring targets, producing a preformed plasma that may interfere with laser light reaching the tip of the cone. In this work, 3D hydra simulations of realistic targets and beam parameters show that hundreds of micrometer scale length preplasmas are produced in cones within 1 mm of the laser spot. 2D particle-in-cell simulations of the intense main pulse in this preplasma indicate a density threshold for the onset of relativistic filamentation in our conditions. Applying our modeling approach to a NIF-ARC shot with an intentional 15 J prepulse yields good agreement with experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

First principles simulation of reacting hypersonic flow over a blunt wedge

This article presents molecular-level analysis of a reactive, near-continuum, Mach 21 nitrogen flow over a blunt wedge using the direct molecular simulation (DMS) method. The flow conditions lead to internal energy excitation and dissociation in the flow field, resulting in thermal and chemical nonequilibrium in the flow. Thermal nonequilibrium in the vibrational mode is observed to extend to the molecular level, where the vibrational energy distributions at various points in the flow field are observed to be non-Boltzmann. Furthermore, this is the first reactive DMS calculation where the wall is assumed to be isothermal and full momentum accommodation of the particles is enforced, hence incorporating viscous wall effects. Since the DMS method uses a quantum mechanically generated interaction potential as its only modeling input, all thermochemical and transport properties of the flow field can directly be attributed to the ab initio potential energy surface. Using the DMS solution as a benchmark, this article assesses the performance of Navier–Stokes computational fluid dynamics solutions using lower fidelity two-temperature models. Two models are chosen as points of comparison: the well-known Park two-temperature model and the recently developed modified Marrone and Treanor model.

Mechanics↗
DOE OSTI2023

Creating large Fock states and massively squeezed states in optics using systems with nonlinear bound states in the continuum

The quantization of the electromagnetic field leads directly to the existence of quantum mechanical states, called Fock states, with an exact integer number of photons. Despite these fundamental states being long-understood, and despite their many potential applications, generating them is largely an open problem. For example, at optical frequencies, it is challenging to deterministically generate Fock states of order two and beyond. Here, we predict the existence of an effect in nonlinear optics, which enables the deterministic generation of large Fock states at arbitrary frequencies. The effect, which we call an n-photon bound state in the continuum, is one in which a photonic resonance (such as a cavity mode) becomes lossless when a precise number of photons n is inside the resonance. Based on analytical theory and numerical simulations, we show that these bound states enable a remarkable phenomenon in which a coherent state of light, when injected into a system supporting this bound state, can spontaneously evolve into a Fock state of a controllable photon number. This effect is also directly applicable for creating (highly) squeezed states of light, whose photon number fluctuations are (far) below the value expected from classical physics (i.e., shot noise). In conclusion, we suggest several examples of systems to experimentally realize the effects predicted here in nonlinear nanophotonic systems, showing examples of generating both optical Fock states with large n (n > 10), as well as more macroscopic photonic states with very large squeezing, with over 90% less noise (10 dB) than the classical value associated with shot noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Electric fields imbue enzyme reactivity by aligning active site fragment orbitals

It is broadly recognized that intramolecular electric fields, produced by the protein scaffold and acting on the active site, facilitate enzymatic catalysis. This field effect can be described by several theoretical models, each of which is intuitive to varying degrees. In this contribution, we show that a fundamental effect of electric fields is to generate electrostatic potentials that facilitate the energetic alignment of reactant frontier orbitals. We apply this model to demystify the impact of electric fields on high-valent iron–oxo heme proteins: catalases, peroxidases, and peroxygenases/monooxygenases. Specifically, we show that this model easily accounts for the observed field-induced changes to the spin distribution within peroxidase active sites and explains the transition between epoxidation and hydroxylation pathways seen in Cytochrome P450 active site models. Thus, for the intuitive interpretation of the chemical effect of the field, the strategy involves analyzing the response of the orbitals of active site fragments, and their energetic alignment. We note that the energy difference between fragment orbitals involved in charge redistribution acts as a measure for the chemical hardness/softness of the reactive complex. This measure, and its sensitivity to electric fields, offers a single parameter model from which to quantitatively assess the effects of electric fields on reactivity and selectivity. Thus, the model provides an additional perspective to describe electrostatic preorganization and offers ways for its manipulation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Minimal realizations of Dirac neutrino mass from generic one-loop and two-loop topologies at d =5

We carry out a systematic investigation for the minimal Dirac neutrino mass models emerging from generic one-loop and two-loop topologies that arise from d = 5 effective operator with a singlet scalar, σ. To ensure that the tree-level Dirac mass, as well as Majorana mass terms at all orders, are absent for the neutrinos, we work in the framework where the Standard Model is supplemented by the well-motivated U(1)B-L gauge symmetry. At the one-loop level, we analyze six possible topologies, out of which two of them have the potential to generate desired Dirac neutrino mass. Adopting a systematic approach to select minimal models, we construct seventeen viable one-loop Dirac neutrino mass models. By embracing a similar methodical approach at the two-loop, we work out twenty-three minimal candidates. Among the forty selected economical models, the majority of the models proposed in this work are new. In our search, we also include the scenarios where the particles in the loop carry charges under the color group. Furthermore, we discuss the possible dark matter candidates within a given model, if any, without extending the minimal particle content.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Dynamical preparation of an atomic condensate in a Hofstadter band

The creation of a Hamiltonian in the quantum regime which has nontrivial topological features is a central goal of the cold-atom community, enabling widespread exploration of novel phases of quantum matter. A general scheme to synthesize such Hamiltonians is based on dynamical modulation of optical lattices which thereby generate vector potentials. At the same time, the modulation can lead to heating and serious difficulties with equilibration. Here we show that these challenges can be overcome by demonstrating how a Hofstadter Bose-Einstein condensate (BEC) can be dynamically realized, using experimental protocols. From Gross-Pitaevskii simulations our study reveals a complex, multistage evolution; this includes a chaotic intermediate "heating" stage followed by a spontaneous reentrance to the BEC. The observed behavior is reminiscent of evolution in cosmological models.

74 ATOMIC AND MOLECULAR PHYSICS↗