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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Efficient generation and extreme compression of multidimensional solitary states in molecular gas-filled hollow-core fibers driven by picosecond Yb lasers

We present an in-depth study on the impact of spatiotemporal Raman enhancement in molecular gas-filled hollow-core fibers (HCFs), demonstrating the efficient generation and post-compression of multidimensional solitary states (MDSS). Through different experimental scenarios—employing large-core HCFs filled with molecular gases (N 2 and N 2 O) and driven by high energy, sub-picosecond and picosecond Fourier transform-limited ytterbium laser pulses—this work leverages multimode propagation and enhanced spatiotemporal interactions to achieve significant spectral broadening and asymmetric redshift, contrasting sharply with self-phase modulation. Our findings reveal that, beyond the regime of maximum nonadiabatic molecular alignment, spatiotemporal nonlinear enhancement primarily governs spectral broadening for input pulse durations up to 1 ps. The process shows limited sensitivity to input pulse duration and the two investigated molecular gases (N 2 and N 2 O), with only subtle differences in broadening arising from their distinct Raman spectroscopic properties. Furthermore, post-compression of MDSS was achieved in various cases. Notably, using 7 mJ, 1 ps laser pulses, we generated 22 fs pulses with a 47% energy conversion efficiency of the input pulse energy. These results position MDSS as a powerful platform for generating high-energy, ultrashort pulses with tunable wavelengths, offering a robust solution for applications such as high harmonic generation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Abstraction of Hydride from Alkanes and Dihydrogen by the Perfluorotrityl Cation

Abstract Lewis acids play a central role in a large variety of chemical transformations. The reactivity of the strongest Lewis acids is typically studied in the context of affinity towards hard bases, such as fluoride or oxygenous species. Carbocations can be viewed as soft Lewis acids, possessing significant affinity for softer bases, such as hydride. This work presents the ambient‐temperature isolation of salts of the perfluorotrityl cation ((C 6 F 5 ) 3 C + or F 15 Tr + ) in combination with halogenated carborane anions. The F 15 Tr + cation exhibits remarkable hydride affinity, illustrated by the observation of hydride abstraction from dihydrogen, and of the rapid abstraction of hydride from −CH 2 −groups in alkanes. Theoretical studies support the favorability of hydride abstraction from dihydrogen, and indicate that the hydride abstraction from alkanes proceeds via a concerted hydride transfer process that is sensitive to steric effects.

Leong, Derek W. [Department of Chemistry Texas A&a↗
DOE OSTI2025

Abstraction of Hydride from Alkanes and Dihydrogen by the Perfluorotrityl Cation

Abstract Lewis acids play a central role in a large variety of chemical transformations. The reactivity of the strongest Lewis acids is typically studied in the context of affinity towards hard bases, such as fluoride or oxygenous species. Carbocations can be viewed as soft Lewis acids, possessing significant affinity for softer bases, such as hydride. This work presents the ambient‐temperature isolation of salts of the perfluorotrityl cation ((C 6 F 5 ) 3 C + or F 15 Tr + ) in combination with halogenated carborane anions. The F 15 Tr + cation exhibits remarkable hydride affinity, illustrated by the observation of hydride abstraction from dihydrogen, and of the rapid abstraction of hydride from −CH 2 −groups in alkanes. Theoretical studies support the favorability of hydride abstraction from dihydrogen, and indicate that the hydride abstraction from alkanes proceeds via a concerted hydride transfer process that is sensitive to steric effects.

Leong, Derek W. [Department of Chemistry Texas A&a↗
DOE OSTI2020

Techno-Economic Analysis and Global Warming Potential of a Novel Offshore Macroalgae Biorefinery

The success of a large scale macroalgae-based biorefinery is dependent on the demonstration of favorable system economics and environmental sustainability. This study uses detailed process modeling to quantify the mass and energy flows through the various unit operations required for a novel free-floating macroalgae biorefinery concept. The modular process model served as the foundation for the techno-economic and global warming potential analyses used to quantify the sustainability of the proposed concept. This work includes detailed techno-economic results for a complete macroalgae cultivation and conversion system with multiple hatchery configurations and several emerging technologies. System optimization was achieved through the evaluation of various technology options for each unit operation. Technologies considered include traditional twine and textile substrate hatchery configurations, drone assisted seeding and biomass transport, mechanized line seeding and harvesting, adhesive spore mixtures that simplify seeding operations and improve hatchery energetics, and hydrothermal liquefaction to produce upgradable biocrude. Outputs from the system include renewable diesel (R100), naphtha, biochar, nitrogen and phosphorus fertilizers, and aqueous/solid waste streams. Three different system pathways were explored, yielding a biomass production cost ranging from $210 to $565 per dry metric ton and a minimum fuel selling price from $1.35 to $2.91 per liter of gasoline equivalent. Stochastic manipulation of the process model and sensitivity analyses support these results. The global warming potential analysis shows net greenhouse gas emissions ranging from 14 to 29 gCO2-eq MJ-1, supported by stochastic and sensitivity analyses. The recommendations from this work highlight critical areas for research and development investment such that a sustainable macroalgae cultivation and conversion system can be realized.

NOMAD seaweed cultivation, techno-economic analysi↗
DOE OSTI2021

Component-wise reduced order model lattice-type structure design

Lattice-type structures can provide a combination of stiffness with light weight that is desirable in a variety of applications. Design optimization of these structures must rely on approximations of the governing physics to render solution of a mathematical model feasible. In this paper, we propose a topology optimization (TO) formulation that approximates the governing physics using component-wise reduced order modeling as introduced in Huynh et al. (2013); Eftang and Patera (2013), which can reduce solution time by multiple orders of magnitude over a full-order finite element model while providing a relative error in the solution of 1%. In addition, the offline training data set from such component-wise models is reusable, allowing its application to many design problems for only the cost of a single offline training phase, and the component-wise method is nearly embarrassingly parallel. We also show how the parameterization chosen in our optimization allows a simplification of the component-wise reduced order model (CWROM) not noted in previous literature, for further speedup of the optimization process. Furthermore, the sensitivity of the compliance with respect to the particular parameterization is derived solely at the component level. In numerical examples, we demonstrate a 1000x speedup over a full-order FEM model with relative error of 1% and show minimum compliance designs for two different cantilever beam examples, one smaller and one larger. Finally, error bounds for the displacement field, compliance, and compliance sensitivity of the CWROM are derived.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Binder-jetted AISI M2 tool steel during hot isostatic pressing: Densification and carbide transformation

Binder jetting (BJ) enables fabrication of complex components from high-alloy steels such as AISI M2; however, residual porosity after sintering limits mechanical performance. This study investigates the coupled effects of binder chemistry, sintering conditions, cooling rate, and subsequent hot isostatic pressing (HIP) on densification, microstructure, and mechanical response in binder-jetted M2 tool steel. HIP increased relative density from ∼93 to 95% to >99% and improved compressive strength by ∼40-70%. Densification was governed by initial pore morphology, where closed porosity was effectively eliminated, while interconnected porosity limited full consolidation. Microstructural analysis (XRD, EBSD, SEM) shows that HIP promotes dissolution of metastable carbides and redistribution of alloying elements (W, Mo, V), transforming heterogeneous carbide networks into finer and more uniformly distributed M 2 C, MC, and M 6 C phases through diffusion-assisted homogenization. Among the investigated conditions, the FluidFuse binder combined with sintering at 1270 °C for 60 min and furnace cooling produced the most balanced response, achieving ∼99.7% density, ∼855 HV hardness, ∼4130 MPa compressive strength, and ∼24% strain. In contrast, higher sintering temperatures promoted carbide coarsening, reducing ductility despite high density. HIP reduces microstructural heterogeneity and drives the system toward a near-equilibrium state with reduced sensitivity to prior processing history. A comparative assessment with conventional and additive manufacturing routes (LPBF, DED, EBM, FFF) shows that the BJ-HIP approach achieves competitive densification and mechanical performance. These findings provide a mechanistic basis for controlling densification and microstructure in high-alloy steels processed via BJAM.

AISI M2 tool steel↗
DOE OSTI2022

Investigating the role of strangeness in baryon–antibaryon annihilation at the LHC

Annihilation dynamics plays a fundamental role in the baryon–antibaryon interaction ($B–\bar{B}$) at low-energy and its strength and range are crucial in the assessment of possible baryonic bound states. Experimental data on annihilation cross sections are available for the $p–\bar{p}$ system but not in the low relative momentum region. Data regarding the $B–\bar{B}$ interaction with strange degrees of freedom are extremely scarce, hence the modeling of the annihilation contributions is mainly based on nucleon–antinucleon ($N–\bar{N}$) results, when available. In this letter we present a measurement of the $p–\bar{p}$, $p–\bar{Λ}$⊕$p–{Λ}$ and $Λ–\bar{Λ}$ interaction using correlation functions in the relative momentum space in high-multiplicity triggered pp collisions at $\sqrt{s}$=13 TeV recorded by ALICE at the LHC. In the $p–\bar{p}$ system the couplings to the mesonic channels in different partial waves are extracted by adopting a coupled-channel approach with recent χEFT potentials. The inclusion of these inelastic channels provides good agreement with the data, showing a significant presence of the annihilation term down to zero momentum. Predictions obtained using the Lednický–Lyuboshits formula and scattering parameters obtained from heavy-ion collisions, hence mainly sensitive to elastic processes, are compared with the experimental $p–\bar{Λ}$⊕$p–{Λ}$ and $Λ–\bar{Λ}$ correlations. The model describes the $Λ–\bar{Λ}$ data and underestimates the $p–\bar{Λ}$⊕$p–{Λ}$ data in the region of momenta below 200 MeV/c. The observed deviation indicates a different contribution of annihilation channels to the two systems containing strange hadrons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Mixing and detonation structure in a rotating detonation engine with an axial air inlet

High-fidelity simulations of an experimental rotating detonation engine with an axial air inlet were conducted. The system operated with hydrogen as fuel at globally stoichiometric conditions. Instantaneous data showed that the detonation front is highly corrugated, and is considerably weaker than an ideal Chapman–Jouguet wave. Regions of deflagration are present ahead of the wave, caused by mixing with product gases from the previous cycle, as well as the injector recovery process. It is found that as the post-detonation high pressure flow expands, the injectors recover unsteadily, leading to a transient mixing process ahead of the next cycle. The resulting flow structure not only promotes mixing between product and reactant gases, but also increases likelihood of autoignition. These results show that the detonation process is very sensitive to injector design and the transient behavior during the detonation cycle. Phase-averaged statistics and conditionally averaged data are used to understand the overall reaction structure. As a result, comparisons with available experimental data on this configuration show remarkable good agreement of the predicted reacting flow structure.

42 ENGINEERING↗
DOE OSTI2024

Homomolecular Triplet–Triplet Annihilation in Metalloporphyrin Photosensitizers

Metalloporphyrins are ubiquitous in their applications as triplet photosensitizers, particularly for promoting sensitized photochemical upconversion processes. In this study, bimolecular excited state triplet–triplet quenching kinetics, termed homomolecular triplet–triplet annihilation (HTTA), exhibited by the traditional triplet photosensitizers–zinc(II) tetraphenylporphyrin (ZnTPP), palladium(II) octaethylporphyrin (PdOEP), platinum(II) octaethylporphyrin (PtOEP), and platinum(II) tetraphenyltetrabenzoporphyrin (PtTPBP)–were revealed using conventional transient absorption spectroscopy. Nickel(II) tetraphenylporphyrin was used as a control sample as it is known to be rapidly quenched intramolecularly through ligand-field state deactivation and, therefore, cannot result in triplet–triplet annihilation (TTA). The single wavelength transients associated with the metalloporphyrin triplet excited state decay–measured as a function of incident laser pulse energy in toluene–were well modeled using parallel first- and second-order kinetics, consistent with HTTA being operable. The combined transient kinetic data enabled the determination of the first-order rate constants (k T ) for excited triplet decay in ZnTPP (4.0 × 10 3 s –1 ), PdOEP (3.6 × 10 3 s –1 ), PtOEP (1.2 × 10 4 s –1 ), and PtTPBP (2.1 × 10 4 s –1 ) as well as the second-order rate constant (k TT ) for HTTA in ZnTPP (5.5 × 10 9 M –1 s –1 ), PdOEP (1.1 × 10 10 M –1 s –1 ), PtOEP (7.1 × 10 9 M –1 s –1 ), and PtTPBP (1.6 × 10 10 M –1 s –1 ). In most instances, triplet excited state extinction coefficients are either reported for the first time or have been revised using ultrafast transient absorption spectroscopy and singlet depletion: ZnTPP (78,000 M –1 cm –1 ) at 470 nm, PdOEP (67,000 M –1 cm –1 ) at 430 nm, PtOEP (51,000 M –1 cm –1 ) at 418 nm, and PtTPBP (100,000 M –1 cm –1 ) at 460 nm. Furthermore, the combined experimental results establish competitive time scales for homo- and heteromolecular TTA rate constants, implying the significance of considering HTTA processes in future research endeavors harnessing TTA photochemistry using common metalloporphyrin photosensitizers.

14 SOLAR ENERGY↗
DOE OSTI2020

Dynamic Ligand Surface Chemistry of Excited PbS Quantum Dots

The ligand shell around colloidal quantum dots mediates the electron and energy transfer processes that underpin their use in optoelectronic and photocatalytic applications. In this work, we show that the surface chemistry of carboxylate anchoring groups of oleate ligands passivating PbS quantum dots undergoes significant changes when the quantum dots are excited to their excitonic states. Additionally, we directly probe the changes of surface chemistry using time-resolved mid-infrared spectroscopy that records the evolution of the vibrational frequencies of carboxylate groups following excitation of the electronic states. The data reveal a reduction of the Pb-O coordination of carboxylate anchoring groups to lead atoms at the quantum dot surfaces. The dynamic surface chemistry of the ligands may increase their surface mobility in the excited state and enhance the ability of molecular species to penetrate the ligand shell to undergo energy and charge transfer processes that depend sensitively on distance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling

Methane activation on stepped Ni(511) surfaces involves the rearrangement of surface atoms as the chemical reaction proceeds. This process is particularly sensitive to temperature. Using machine-learned interatomic potentials (MLIPs) coupled with enhanced sampling techniques, we investigate the activation of methane under realistic operando conditions. Our analysis reveals that methane dissociation occurs predominantly at step-edge nickel atoms. As CH x (where x = 3 or 4) species bind to additional surface nickel atoms, their reduced mobility leads to entropic penalties that suppress certain configurations and transition states. This is reflected in the underlying free energy surfaces, where configurations such as methyl binding to hollow sites and activation routes involving two nickel atoms become unfavorable as temperature increases. At elevated temperatures, methane activation extends from step-edge sites to terrace regions because of reduced free-energy barriers and enhanced surface dynamics. By decomposing the free-energy into enthalpic and entropic contributions, we uncover temperature-dependent shifts in the preferences of methane for the relevant active sites and arrive at a detailed molecular picture of methane activation.

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

Photochemical Ligand-Based CO 2 Reduction Mediated by Ruthenium Formyl Species

Here, a new, ligand-based strategy for CO 2 reduction to formate has been demonstrated. This approach relies on the photochemical generation of a coordinatively saturated transient ruthenium metalloformyl species, Ru-CHO, capable of reducing CO 2 to free formate directly. Under this paradigm, a highly reactive radical cation which is capable of facile formal hydrogen atom transfer (HAT) is generated via reductive quenching of an excited-state photosensitizer. Sequential electron transfer (ET) and HAT steps to a ruthenium carbonyl complex subsequently yield the Ru-CHO species, which upon further reduction undergoes fast hydride transfer to CO 2 , producing free formate. High formate selectivity (up to 98%) and impressive catalytic performance (TON ~5300; TOF ~0.1 s -1 ) was observed. Detailed mechanistic studies revealed that the overall process is highly sensitive to the identity of the radical cation, with divergent reactivity observed when HAT thermodynamics are altered. These findings provide new insights into ligand-based hydride transfer mechanisms and establish a foundation for the rational design of selective CO 2 reduction catalysts.

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

Global Patterns and Controls of Nutrient Immobilization on Decomposing Cellulose in Riverine Ecosystems

Microbes play a critical role in plant litter decomposition and influence the fate of carbon in rivers and riparian zones. When decomposing low-nutrient plant litter, microbes acquire nitrogen (N) and phosphorus (P) from the environment (i.e., nutrient immobilization), and this process is potentially sensitive to nutrient loading and changing climate. Nonetheless, environmental controls on immobilization are poorly understood because rates are also influenced by plant litter chemistry, which is coupled to the same environmental factors. Here we used a standardized, low-nutrient organic matter substrate (cotton strips) to quantify nutrient immobilization at 100 paired stream and riparian sites representing 11 biomes worldwide. Immobilization rates varied by three orders of magnitude, were greater in rivers than riparian zones, and were strongly correlated to decomposition rates. In rivers, P immobilization rates were controlled by surface water phosphate concentrations, but N immobilization rates were not related to inorganic N. The N:P of immobilized nutrients was tightly constrained to a molar ratio of 10:1 despite wide variation in surface water N:P. Immobilization rates were temperature-dependent in riparian zones but not related to temperature in rivers. However, in rivers nutrient supply ultimately controlled whether microbes could achieve the maximum expected decomposition rate at a given temperature. Collectively, we demonstrated that exogenous nutrient supply and immobilization are critical control points for decomposition of organic matter.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Dissipation and Bathymetric Sensitivities in an Unstructured Mesh Global Tidal Model

Abstract The mechanisms and geographic distribution of global tidal dissipation in barotropic tidal models are examined using a high resolution unstructured mesh finite element model. Mesh resolution varies between 2 and 25 km and is especially focused on inner shelves and steep bathymetric gradients. Tidal response sensitivities to bathymetric changes are examined to put into context response sensitivities to frictional processes. We confirm that the Ronne Ice Shelf dramatically affects Atlantic tides but also find that bathymetry in the Hudson Bay system is a critical control. We follow a sequential frictional parameter optimization process and use TPXO9 data‐assimilated tidal elevations as a reference solution. From simulated velocities and depths, dissipation within the global model is estimated and allows us to pinpoint dissipation at high resolution. Boundary layer dissipation is extremely focused with 1.4% of the ocean accounting for 90% of the total. Internal tide friction is much more distributed with 16.7% of the ocean accounting for 90% of the total. Often highly regional dissipation can impact basin‐scale and even ocean wide tides. Optimized boundary layer friction parameters correlate very well with the physical characteristics of the locality with high friction factors associated with energetic tidal regions, deep ocean island chains, and ice covered areas. Global complex M 2 tide errors are 1.94 cm in deep waters. Total global boundary layer and internal tide dissipation are estimated, respectively, at 1.83 and 1.49 TW. This continues the trend in the literature toward attributing more dissipation to internal tides.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Climate Warming Alters Nutrient Storage in Seasonally Dry Forests: Insights From a 2,300 m Elevation Gradient

Understanding potential response of forest carbon (C) and nutrient storage to warming is important for climate mitigation policies. Unfortunately, those responses are difficult to predict in seasonally dry forests, in part, because ecosystem processes are highly sensitive to both changes in temperature and precipitation. We investigated how warming might alter stocks of C, nitrogen (N), and phosphorus (P) in vegetation and the entire regolith (soil + weathered bedrock or “saprock”) using a space-for-time substitution along a bioclimatic gradient in the Sierra Nevada, California. The pine-oak and mixed-conifer forests between 1,160–2,015 m elevation have more optimal climates (not too dry or hot) for ecosystem productivity, soil weathering, and cycling of essential elements than the oak savannah (405 m) and subalpine forest (2,700 m). We found decreases in overstory vegetation nutrient stocks with decreasing elevation because of enhanced water limitation and greater occurrence of disturbances. Stocks of C, N, and P in the entire regolith peaked at the pine-oak and mixed-conifer forests across the bioclimatic gradient, driven by thicker regolith profiles and greater nutrient input rates. These observations suggest long-term warming will decrease ecosystem nutrient storage at the warmer, transitional pine-oak zone, but will increase nutrient storage at the colder, subalpine zone. Assuming steady-state conditions, we found the mean residence time of ecosystem C decreased with projected rising air temperatures and increased following a major drought event across the bioclimatic gradient. Our study emphasizes potentially elevation-dependent changes in nutrient storage and C persistence with warming in seasonally dry forests.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

How Well Does the DOE Global Storm Resolving Model Simulate Clouds and Precipitation Over the Amazon?

This study assesses a 40-day 3.25-km global simulation of the Simple Cloud-Resolving E3SM Model (SCREAMv0) using high-resolution ground-based observations from the Atmospheric Radiation Measurement (ARM) Green Ocean Amazon (GoAmazon) field campaign. SCREAMv0 reasonably captures the diurnal timing of boundary layer clouds yet underestimates the boundary layer cloud fraction and mid-level congestus. SCREAMv0 well replicates the precipitation diurnal cycle, however it exhibits biases in the precipitation cluster size distribution compared to scanning radar observations. Specifically, SCREAMv0 overproduces clusters smaller than 128 km, and does not form enough large clusters. Such biases suggest an inhibition of convective upscale growth, preventing isolated deep convective clusters from evolving into larger mesoscale systems. This model bias is partially attributed to the misrepresentation of land-atmosphere coupling. This study highlights the potential use of high-resolution ground-based observations to diagnose convective processes in global storm resolving model simulations, identify key model deficiencies, and guide future process-oriented model sensitivity tests and detailed analyses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Imaging solid–electrolyte interphase dynamics using operando reflection interference microscopy

The quality of the solid–electrolyte interphase is crucial for the performance of most battery chemistries, but its formation dynamics during operation are not well understood due to a lack of reliable operando characterization techniques. Herein, we report a dynamic, non-invasive, operando reflection interference microscope to enable the real-time imaging of the solid–electrolyte interphase during its formation and evolution processes with high sensitivity. The stratified structure of the solid–electrolyte interphase formed during four distinct steps includes the emergence of a permanent inner inorganic layer enriched in LiF, a transient assembly of an interfacial electrified double layer and a consequent emergence of a temporary outer organic-rich layer whose presence is reversible with electrochemical cycling. Reflection interference microscope imaging reveals an inverse correlation between the thicknesses of two interphasial subcomponents, implying that the permanent inorganic-rich inner layer dictates the organic-rich outer layer formation and lithium nucleation. In conclusion, the real-time visualization of solid–electrolyte interphase dynamics provides a powerful tool for the rational design of battery interphases.

77 NANOSCIENCE AND NANOTECHNOLOGY↗