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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Thermal analyses of high-power advanced thermoacoustic radioisotope power system for future space exploration missions

This paper presents the results of 3-D thermal analyses of the heat source assembly of a 440 We advanced radioisotope power system (RPS) for future space exploration missions. This high thermal efficiency RPS employs a heat source assembly of eight Step 2 General Purpose Heat Source (GPHS) modules and four Thermoacoustic Power Converter (TAPC) units. Each unit is thermally coupled to two GPHS modules. Here, the analyses investigated the temperatures of the Iridium (Ir) alloy cladding of the 238 PuO 2 fuel pellets and the surface of the Fine Weave Pierced Fabric (FWPF) aeroshell in the GPHS modules to ensure reliable operation and safety in case of an unlikely reentry. Conductive coupling of the GPHS modules to the heater heads of the TAPC units produces relatively uniform axial and azimuthal distributions of heat flux and temperature. However, for this case the temperature of the Ir alloy cladding is lower than the desired values of 1173 K to maintain sufficient ductility. Adding a 5 mm wide He filled gap and decreasing the thickness of the graphite sleeve to 10 mm increased Ir cladding temperature to 1197–1174 K, which are in the desired range. The maximum surface temperatures of the FWPF graphite aeroshell of 1022–1131 K is well below the NASA specified limit of 1373 K. In addition, the total mass of the heat source assembly decreased by 19.6 kg, ~43% saving compared to original design.

42 ENGINEERING↗
DOE OSTI2022

The 3-dimensional distribution of quarks in momentum space

We present the distribution of unpolarized quarks in a transversely polarized proton in three-dimensional momentum space. Our results are based on the extractions of the unpolarized and Sivers transverse momentum dependent parton distributions (TMDs) in a fully consistent TMD framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Fossil fuel CO 2 emissions over metropolitan areas from space: A multi-model analysis of OCO-2 data over Lahore, Pakistan

Urban areas, where gathering more than 55% of the global population, alone contributed to more than 70% of anthropogenic fossil fuel carbon dioxide (CO 2ff ) emissions. Accurate quantification of CO 2ff emissions from urban areas is of great importance to the formulation of global warming mitigation policies to achieve carbon neutrality by 2050. Satellite-based inversion techniques are unique among “top-down” approaches, potentially allowing us to track CO 2ff emission changes over cities globally. However, its accuracy is still limited by incomplete background information, cloud blockages, aerosol contaminations, and uncertainties in models and emission inventories used as prior. To evaluate the current potential of space-based quantification techniques, we present the first attempt to monitor long-term changes in CO 2ff emissions based on the OCO-2 satellite measurements of column-averaged dry-air mole fractions of CO 2 (X CO2 ) over a fast-growing Asian metropolitan area: Lahore, Pakistan. We first examined the OCO-2 data availability at global scale. About 17% of OCO-2 soundings are marked as high-quality soundings by quality flags over the global 70 most populated cities over the period 2014-2019. Cloud blockage and aerosol contamination are the two main causes of data loss. As an attempt to recover additional soundings, we evaluated the effectiveness of OCO-2 quality flags at the city level by comparing three flux quantification methods (WRF-Chem, X-STILT, and flux cross-sectional integration method), all based on the Open-Data Inventory for Anthropogenic Carbon dioxide (ODIAC) product. The satellite/bottom-up emissions (OCO-2/ODIAC) ratios of the high-quality tracks better converged across the three methods compared to the all-data tracks with reduced uncertainties in emissions. Thus, OCO-2 quality flags are useful filters of low-quality OCO-2 retrievals at local scales, although originally designed for global-scale studies. All three methods consistently suggested that the ratio medians are greater than 1, which implies that the ODIAC slightly underestimated the CO2ff emissions over Lahore. Additionally, our estimation of the a posteriori CO2ff emission trend was about 734 kt C/year (i.e., an annual 6.7% increase). 10,000 Monte Carlo simulations of the Mann-Kendall upward trend test showed that less than 10% prior uncertainty for 8 tracks (or less than 20% prior uncertainty for 25 tracks) is required to achieve a greater-than-50% trend significant possibility at a 95% confidence level. It implies that the trend is driven by the prior and not due to the assimilation of OCO-2 retrievals. The key to improving the role of satellite data in CO 2 emission trend detection lies in collecting more frequent high-quality tracks near metropolitan areas to achieve significant constraints from X CO2 retrievals.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

COVID-19 pandemic underscores role of green space in urban carbon dynamics

For Detroit Michigan the arrival of COVID-19 led to intensive measures to prevent further spread of the virus resulting in consequent changes in traffic and energy use. Here, we take advantage of these different emission scenarios to explore CO 2 dynamics in a postindustrial city with a declining population and increasing green space. We present atmospheric CO 2 concentration and net urban ecosystem exchange of CO 2 (NUE) from a typical eddy covariance system and canopy greenness from a field camera on the Wayne State University campus in midtown Detroit. We categorized our study period (January 18, 2020–July 31, 2020) into three subperiods associated with the state-wide shelter-in-place order. Our results support that the city was a net carbon source throughout the period, particularly during the shelter-in-place period, although reduced traffic lowered CO 2 concentrations and NUE. However, during the post-order period when traffic was highest, atmospheric CO 2 concentrations and NUE were lowest, suggesting that the greening of urban vegetation may have greater carbon mitigation potential than lowering anthropogenic carbon emissions through traffic reductions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A bimodular PKS platform that expands the biological design space

Traditionally engineered to produce novel bioactive molecules, Type I modular polyketide synthases (PKSs) could be engineered as a new biosynthetic platform for the production of de novo fuels, commodity chemicals, and specialty chemicals. Previously, our investigations manipulated the first module of the lipomycin PKS to produce short chain ketones, 3-hydroxy acids, and saturated, branched carboxylic acids. Building upon this work, we have expanded to multi-modular systems by engineering the first two modules of lipomycin to generate unnatural polyketides as potential biofuels and specialty chemicals in Streptomyces albus. First, we produce 20.6 mg/L of the ethyl ketone, 4,6 dimethylheptanone through a reductive loop exchange in LipPKS1 and a ketoreductase knockouts in LipPKS2. Furthermore, we then show that an AT swap in LipPKS1 and a reductive loop exchange in LipPKS2 can produce the potential fragrance 3-isopropyl-6-methyltetrahydropyranone. Highlighting the challenge of maintaining product fidelity, in both bimodular systems we observed side products from premature hydrolysis in the engineered first module and stalled dehydration in reductive loop exchanges. Collectively, our work expands the biological design space and moves the field closer to the production of "designer" biomolecules.

09 BIOMASS FUELS↗
DOE OSTI2021

On the violation of the zeroth law of turbulence in space plasmas

The zeroth law of turbulence states that, for fixed energy input into large-scale motions, the statistical steady state of a turbulent system is independent of microphysical dissipation properties. This behaviour, which is fundamental to nearly all fluid-like systems from industrial processes to galaxies, occurs because nonlinear processes generate smaller and smaller scales in the flow, until the dissipation – no matter how small – can thermalise the energy input. Using direct numerical simulations and theoretical arguments, we show that in strongly magnetised plasma turbulence such as that recently observed by the Parker Solar Probe spacecraft, the zeroth law is routinely violated. Namely, when such turbulence is ‘imbalanced’ – when the large-scale energy input is dominated by Alfvénic perturbations propagating in one direction (the most common situation in space plasmas) – nonlinear conservation laws imply the existence of a ‘barrier’ at scales near the ion gyroradius. This causes energy to build up over time at large scales. The resulting magnetic-energy spectra bear a strong resemblance to those observed in situ , exhibiting a sharp, steep kinetic transition range above and around the ion-Larmor scale, with flattening at yet smaller scales. The effect thus offers a possible solution to the decade-long puzzle of the position and variability of ion-kinetic spectral breaks in plasma turbulence. The existence of the ‘barrier’ also suggests that, how a plasma is forced at large scales (the imbalance) may have a crucial influence on thermodynamic properties such as the ion-to-electron heating ratio.

Physics↗
DOE OSTI2022

Mapping the space of quasisymmetric stellarators using optimized near-axis expansion

A method is demonstrated to rapidly calculate the shapes and properties of quasi-axisymmetric and quasi-helically symmetric stellarators. In this approach, optimization is applied to the equations of magnetohydrodynamic equilibrium and quasisymmetry, expanded in the small distance from the magnetic axis, as formulated by Garren & Boozer [ Phys. Fluids B, vol. 3, 1991, p. 2805]. Due to the reduction of the equations by the expansion, the computational cost is significantly reduced, to times of the order of 1 cpu second, enabling wide and high-resolution scans over parameter space. In contrast to traditional stellarator optimization, here, the cost function serves to maximize the volume in which the expansion is accurate. A key term in the cost function is $\| \boldsymbol {\nabla }\boldsymbol B \|$ , the norm of the magnetic field gradient, to maximize scale lengths in the field. Using this method, a database of $5\times 10^5$ optimized configurations is calculated and presented. Quasisymmetric configurations are observed to exist in continuous bands, varying in the ratio of the magnetic axis length to average major radius. Several qualitatively new types of configuration are found, including quasi-helically symmetric fields in which the number of field periods is two or more than six.

Landreman, Matt (ORCID:000000027233577X)↗
DOE OSTI2024

Exploration of the parameter space of quasisymmetric stellarator vacuum fields through adjoint optimisation

Optimising stellarators for quasisymmetry leads to strongly reduced collisional transport and energetic particle losses compared with unoptimised configurations. Although stellarators with precise quasisymmetry have been obtained in the past, it remains unclear how broad the parameter space is where good quasisymmetry may be achieved. We study the range of aspect ratios and rotational transform values for which stellarators with excellent quasisymmetry on the boundary can be obtained. A large number of Fourier harmonics is included in the boundary representation, which is made computationally tractable by the use of adjoint methods to enable fast gradient-based optimisation and by the direct optimisation of vacuum magnetic fields, which converge more robustly compared with solutions from magnetohydrostatics. Several novel configurations are presented, including stellarators with record levels of quasisymmetry on a surface, three field period quasiaxisymmetric stellarators with substantial magnetic shear, and compact quasisymmetric stellarators at low aspect ratios similar to tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Detecting shearless phase-space transport barriers in global gyrokinetic turbulence simulations with test particle map models

In magnetically confined fusion plasmas, the role played by zonal 𝐸 x 𝐵 flow shear layers in the suppression of turbulent transport is relatively well understood. However, less is understood about the role played by the weak shear regions that arise in the non-monotonic radial electric field profiles often associated with these shear layers. In electrostatic simulations from the global total-𝑓 gyrokinetic particle-in-cell code XGC, we demonstrate how shearless regions with non-zero flow curvature form zonal ‘jets’ that, in conjunction with neighbouring regions of shear, can act as robust barriers to particle transport and turbulence spreading. By isolating quasi-coherent fluctuations radially localised to the zonal jets, we construct a map model for the Lagrangian dynamics of gyrokinetic test particles in the presence of drift waves. We identify the presence of shearless invariant tori in this model and verify that these tori act as partial phase-space transport barriers in the simulations. We also demonstrate how avalanches impinging on these shearless tori cause eddy detachment events that form ‘cold/warm core ring’ structures analogous to those found in oceanic jets, facilitating transport across the barriers without destroying them completely. We discuss how shearless tori may generically arise from tertiary instabilities or other types of discrete eigenmodes, suggesting their potential relevance to broader classes of turbulent fluctuations.

fusion plasma↗
DOE OSTI2024

Emergent Properties from Three-Dimensional Assemblies of (Nano)particles in Confined Spaces

The assembly of (nano)particles into compact hierarchical structures yields emergent properties not found in the individual constituents. The formation of these structures relies on a profound knowledge of the nanoscale interactions between (nano)particles, which are often designed by researchers aided by computational studies. These interactions have an effect when the (nano)particles are brought into close proximity, yet relying only on diffusion to reach these closer distances may be inefficient. Recently, physical confinement has emerged as an efficient methodology to increase the volume fraction of (nano)particles, rapidly accelerating the time scale of assembly. Specifically, the high surface area of droplets of one immiscible fluid into another facilitates the controlled removal of the dispersed phase, resulting in spherical, often ordered, (nano)particle assemblies. In this review, we discuss the design strategies, computational approaches, and assembly methods for (nano)particles in confined spaces and the emergent properties therein, such as trigger-directed assembly, lasing behavior, and structural photonic color. Finally, we provide a brief outlook on the current challenges, both experimental and computational, and farther afield application possibilities.

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

Expanding the Design Space of Polymer–Metal Organic Framework (MOF) Gels by Understanding Polymer–MOF Interactions

The fabrication of polymer-MOF composite gels holds great potential to provide emergent properties for drug delivery, environmental remediation, and catalysis. To leverage the full potential of these composites, we investigated how the presence and chemistry of polymers impact MOF formation within the composites and, in turn, how MOFs impact polymer gelation. We show that polymers with a high density of strongly metal-binding carboxylic acids inhibit MOF formation; however, reducing the density of carboxylic acids or substituting them with weaker metal-binding hydroxyl groups permits both MOF formation and gelation within composites. Preparing composites with poly(ethylene glycol) (PEG), which does not bind MOF zirconium (Zr)-oxo clusters, and observing gelation suggests that MOFs can entrap polymer chains to create cross-links in addition to cross-linking them through polymer-Zr-oxo interactions. Both simulations and experiments show composite hydrogels formed with poly(vinyl alcohol) (PVA) to be more stable than those made with PEG, which can reptate through MOF pores upon heating. We demonstrate the generalizability of this composite formation process across different Zr-based MOFs (UiO-66, NU-901, UiO-67, and MOF-525) and by spin-coating gels into conformable films. PVA-UiO-66 composite hydrogels demonstrated high sorption and sustained release of methylene blue relative to the polymer alone (3× loading, 28× slower release), and PVA-MOF-525 composite hydrogels capably sorb the therapeutic peptide Angiotensin 1–7. By understanding the influence of polymer-MOF interactions on the structure and properties of composite gels, this work informs and expands the design space of this emerging class of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Earth Mover’s Distance as a Metric to Evaluate the Extent of Charge Transfer in Excitations Using Discretized Real-Space Densities

This paper presents a novel theoretical measure, μ EMD , based on the earth mover's distance (EMD), for quantifying the density shift caused by electronic excitations in molecules. As input, the EMD metric uses only the discretized ground- and excited-state electron densities in real space, rendering it compatible with almost all electronic structure methods used to calculate excited states. The EMD metric is compared against other popular theoretical metrics for describing the extent of electron-hole separation in a wide range of excited states (valence, Rydberg, charge transfer, etc.). Further, the results showcase the EMD metric's effectiveness across all excitation types and suggest that it is useful as an additional tool to characterize electronic excitations. The study also reveals that μ EMD can function as a promising diagnostic tool for predicting the failure of pure exchange-correlation functionals. Specifically, we show statistical relationships among the functional-driven errors, the exact exchange content within the functional, and the magnitude of μ EMD values.

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

Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures

X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that unveils subtle chemical environment differences via core– electron binding energy (CEBE) analysis. We extend the development of realspace pseudopotential methods to calculating 1s, 2s, and 2p 3/2 CEBEs of third-row elements (S, P, and Si) within the framework of Kohn–Sham density-functional theory (KS-DFT). The new approach systematically prevents variational collapse and simplifies core-excited orbital selection within dense energy level distributions. However, careful error cancellation analysis is required to achieve accuracy comparable to all-electron methods and experiments. Combined with real-space KS-DFT implementation, this development enables large-scale simulations with both Dirichlet boundary conditions and periodic boundary conditions.

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

Exact-Two-Component Complete Active Space Method with Variational Treatment of Magnetic Field and Spin–Orbit Coupling: Application to X-ray Magnetic Circular Dichroism Spectroscopy

We introduce an exact-two-component complete active space self-consistent-field (X2C-CASSCF) method formulated under the restricted-magnetic-balance condition. This framework allows for the nonperturbative treatment of static magnetic fields using gauge-including atomic orbitals (GIAOs). The GIAO-X2C-CASSCF methodology effectively captures all microstates within the same 2J + 1-degenerate manifold and their splitting in a static magnetic field, which are not accessible through single-reference-based methods. We also present mathematical recursive expressions for evaluating one-electron relativistic integrals by using GIAOs in the presence of a finite magnetic field. Benchmark studies include oxygen and nitrogen K-edge X-ray magnetic circular dichroism spectroscopy (XMCD) for closed-shell organic compounds, as well as L-edge XMCD spectroscopy for the high-spin open-shell transition metal ion Mn 2+ and the tetrahedral Mn(II)O 4 6– complex.

Chemical calculations↗
DOE OSTI2025

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

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

Photophysical Properties and Electronic Structure of Hydroporphyrin Dyads Exhibiting Strong Through-Space and Through-Bond Electronic Interactions

Electronic interactions between tetrapyrroles are utilized in natural photosynthetic systems to tune the light-harvesting and energy/charge-transfer processes in these assemblies. Such interactions also can be employed to tailor the electronic properties of tetrapyrrolic dyads and larger arrays for use in materials science and biomedical research. Here we have utilized static and time-resolved optical spectroscopy to characterize the optical absorption and emission properties of a set of chlorin and bacteriochlorin dyads with varied degrees of through-bond (TB) and through-space (TS) interactions between the constituent macrocycles. The dyads consist of two chlorins or two bacteriochlorins joined by a linker that utilizes a triple-double-triple bond (enediyne) motif in which the double bond portion is a ester-substituted ethylene or o-phenylene unit. The photophysical studies are coupled with density functional theory (DFT) calculations to probe the ground-state molecular orbital (MO) characteristics of the dyads and time-dependent calculations (TDDFT) to elucidate excited-state properties. The latter include electronic characteristics of the singlet excited state manifold and the absorption transitions to these states from the electronic ground state. Comparison of the MO and calculated spectral properties of each dyad with the linker present versus disrupted (by eliminating the double-bond portion) gives insight into the relative contributions of TB versus TS interactions to the electronic properties of the dyads. The results show that the TB and TS contributions are additive (constructively interfere), which is not always the case for molecular dyads. Most of the dyads have shorter lifetimes of the lowest singlet excited state compared to the parent monomer, which derives from increased S 1 → S 0 internal conversion. The enhancement is greater for the dyads in benzonitrile than in toluene. Furthermore, the studies provide insights into the nature of the electronic interactions between the constituents in the tetrapyrrole arrays and how these interactions dictate the spectral properties and excited-state decay characteristics.

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

Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering

Enhancing proton transport in polymer electrolytes is crucial for advancing next-generation solid-state batteries, yet our understanding of proton conductivity in nonaqueous environments remains limited due to a lack of atomic-scale insights. Here, in this study, we investigated the atomic-scale dynamics of 1,2,3-triazole, a small molecule capable of dynamic hydrogen bonding, as a model system for proton hopping in nonaqueous environments. Using the real-space correlation function determined by the double Fourier transformation of inelastic neutron scattering spectra, we identified that the self-motion of protons and intermolecular dynamics occur on comparable time scales. Furthermore, we observed that the activation energy associated with the intermolecular dynamics matches the energy barrier for molecular rotations determined through Density Functional Theory calculations. These findings underscore the importance of controlling molecular dynamics at the atomic scale to control proton transport. Additionally, we demonstrated that intermolecular dynamics in systems involving protons can be studied using inelastic neutron scattering even without deuteration, thereby providing a broader avenue for studying atomic-scale dynamics in soft matter systems.

Shinohara, Yuya [Oak Ridge National Laboratory (OR↗
DOE OSTI2022

Real-Space Local Dynamics of Molten Inorganic Salts Using Van Hove Correlation Function

Molten inorganic salts are attracting resurgent attention because of their unique physicochemical properties, making them promising media for next-generation concentrating solar power systems and molten salt reactors. The dynamics of these highly disordered ionic media is largely studied by theoretical simulations, while the robust experimental techniques capable of observing local dynamics are not well-developed. To provide fundamental insights into the atomic-scale transport properties of molten salts, we report the real-space dynamics of molten magnesium chloride at high temperatures employing the Van Hove correlation function obtained by inelastic neutron scattering. Overall, our results directly depict the distance-dependent dynamics of a molten salt on the picosecond time scale. This study demonstrates the capability of the developed approach to describe the locally correlated- and self-dynamics in molten salts, significantly improving our understanding of the interplay between microscopic structural parameters and their dynamics that ultimately control physical properties of condensed matter in extreme environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗