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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Off-shell Partition Functions in 3d Gravity

We explore three-dimensional gravity with negative cosmological constant via canonical quantization. We focus on chiral gravity which is related to a single copy of PSL(2,R) Chern-Simons theory and is simpler to treat in canonical quantization. Its phase space for an initial value surface Σ is given by the appropriate moduli space of Riemann surfaces. We use geometric quantization to compute partition functions of chiral gravity on three-manifolds of the form Σ×S 1 , where Σ can have asymptotic boundaries. Most of these topologies do not admit a classical solution and are thus not amenable to a direct semiclassical path integral computation. We use an index theorem that expresses the partition function as an integral of characteristic classes over phase space. In the presence of n asymptotic boundaries, we use techniques from equivariant cohomology to localize the integral to a finite-dimensional integral over $\overline{M}$ g,n , which we evaluate in low genus cases. Higher genus partition functions quickly become complicated since they depend in an oscillatory way on Newton's constant. There is a precise sense in which one can isolate the non-oscillatory part which we call the fake partition function. We establish that there is a topological recursion that computes the fake partition functions for arbitrary Riemann surfaces Σ. As a result, there is a scaling limit in which the model reduces to JT gravity and our methods give a novel way to compute JT partition functions via equivariant localization.

Classical and Quantum Gravity↗
DOE OSTI2022

Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

Organic π-conjugated polymers with a triplet ground state have been the focus of recent research for their interesting and unique electronic properties, arising from the presence of the two unpaired electrons. These compounds are usually built from alternating electron-donating and electron-accepting monomer pairs which lower the HOMO–LUMO gap and yield a triplet state instead of the typical singlet ground state. In this paper, we use density functional theory calculations to explore the design rules that govern the creation of a ground-state triplet conjugated polymer and find that a small HOMO–LUMO gap in the singlet state is the best predictor for the existence of a triplet ground state, compared to previous use of a pro-quinoidal bonding character. Furthermore, this work can accelerate the discovery of new stable triplet materials by reducing the computational resources needed for electronic-state calculations and the number of potential candidates for synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

In the past few decades, prediction of macromolecular structures beyond the native conformation has been aided by the development of molecular dynamics (MD) protocols aimed at exploration of the energetic landscape of proteins. Yet, the computed structures do not always agree with experimental observables, calling for further development of the MD strategies to bring the computations and experiments closer together. Here, we report a scalable, efficient MD simulation approach that incorporates an x-ray solution scattering signal as a driving force for the conformational search of stable structural configurations outside of the native basin. We further demonstrate the importance of inclusion of the hydration layer effect for a precise description of the processes involving large changes in the solvent exposed area, such as unfolding. Utilization of the graphics processing unit allows for an efficient all-atom calculation of scattering patterns on-the-fly, even for large biomolecules, resulting in a speed-up of the calculation of the associated driving force. The utility of the methodology is demonstrated on two model protein systems, the structural transition of lysine-, arginine-, ornithine-binding protein and the folding of deca-alanine. We discuss how the present approach will aid in the interpretation of dynamical scattering experiments on protein folding and association.

Hsu, Darren J.↗
DOE OSTI2022

Advanced Pt-Based Core–Shell Electrocatalysts for Fuel Cell Cathodes

Proton-exchange membrane fuel cells (PEMFCs) are highly efficient energy storage and conversion devices. Thus, the platinum group metal (PGM)-based catalysts which are the dominant choice for the PEMFCs have received extensive interest during the past couple of decades. However, the drawbacks in the existing PGM-based catalysts (i.e., high cost, slow kinetics, poor stability, etc.) still limit their applications in fuel cells. The Pt-based core–shell catalysts potentially alleviate these issues through the low Pt loading with the associated low cost and the high corrosion resistance and further improve the oxygen reduction reaction’s (ORR’s) activity and stability. This Account focuses on the synthetic strategies, catalytic mechanisms, factors influencing enhanced ORR performance, and applications in PEMFCs for the Pt-based core–shell catalysts. We first highlight the synthetic strategies for Pt-based core–shell catalysts including the galvanic displacement of an underpotentially deposited non-noble metal monolayer, thermal annealing, and dealloying methods, which can be scaled-up to meet the requirements of fuel cell operations. Subsequently, catalytic mechanisms such as the self-healing mechanism in the Pt monolayer on Pd core catalysts, the pinning effect of nitrogen (N) dopants in N-doped PtNi core–shell catalysts, and the ligand effect of the ordered intermetallic structure in L10-Pt/CoPt core–shell catalysts and their synergistic effects in N-doped L10-PtNi catalysts are described in detail. Additionally, the core–shell structure in the Pt-based catalysts have two main effects for enhanced ORR performance: (i) the interaction between Pt shells and core substrates can tune the electronic state of the surface Pt, thus boosting the ORR activity and stability, and (ii) the outer Pt shell with modest thickness can enhance the oxidation and dissolution resistance of the core, resulting in improved durability. We then review the recent attempts to optimize the ORR performance of the Pt-based core–shell catalysts by considering the shape, composition, surface orientation, and shell thickness. The factors influencing the ORR performance can be grouped into two categories: the effect of the core and the effect of the shell. In the former, PtM core–shell catalysts which use different non-PGM element cores (M) are summarized, and in the latter, Pt-based core–shell catalysts with different shell structures and compositions are described. The modifications of the core and/or shell structure can not only optimize the intermediate-binding energetics on the Pt surface through tuning the strain of the surface Pt, which increases the intrinsic activity and stability, but also offer a significantly decreased catalyst cost. Finally, we discuss the membrane electrode assembly performance of Pt-based core–shell catalysts in fuel cell cathodes and evaluate their potential in real PEMFCs for light-duty and heavy-duty vehicle applications. Even though some challenges to the activity and lifetime in the fuel cells remain, the Pt-based core–shell catalysts are expected to be promising for many practical PEMFC applications.

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

Comparison of tungsten versus molybdenum for double shell capsules using machine learning design optimization

Double shell targets are an alternative ignition platform for inertial confinement fusion. One design consideration for double shell targets is the choice of inner shell material to help trap radiation emitted by the hot fuel to aid ignition. Materials such as molybdenum and tungsten are of interest for the inner shell layer of the targets. While molybdenum has a lower density that could inhibit instability growth and allow for radiography and code benchmarking, tungsten has a higher density that could provide more compression and confinement. These tradeoffs have been explored using optimized designs for each material. Our previous work [Vazirani et al., “Coupling 1D xRAGE simulations with machine learning for graded inner shell design optimization in double shell capsules,” Phys. Plasmas 28, 122709 (2021); Vazirani et al., “Coupling multi-fidelity xRAGE with machine learning for graded inner shell design optimization in double shell capsules,” Phys. Plasmas 30, 062704 (2023); and Vazirani et al., “Bayesian batch optimization for molybdenum versus tungsten inertial confinement fusion double shell target design,” Stat. Anal. Data Min. 17, e11698 (2024)] resulted in a multi-fidelity Bayesian optimization framework to find yield-optimized double shell target geometries. By leveraging simulations of varying fidelities (one-dimensional and two-dimensional) to inform one another, the multi-fidelity optimization was able to optimize a design in the highest fidelity with significantly fewer simulations than would be used in a systematic parameter scan. In this work, we apply the multi-fidelity Bayesian optimization to explore the optimized designs of double shell targets with molybdenum and tungsten inner shells as well as the physics producing the high performing implosions. A physics exploration of all the simulations used in this study shows trends in designs that contribute to high yields, ion temperatures, and fuel areal densities. Comparison of molybdenum and tungsten simulations shows that they can produce similar implosion conditions with different geometries, which would be important to study in experiments. Graded density layers produce varying performances with the two materials but continue to be of interest for future studies along with studies of doped inner shell materials and applied surface roughness.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Clumped isotope thermometry of modern and fossil snail shells from the Himalayan-Tibetan Plateau: Implications for paleoclimate and paleoelevation reconstructions

Carbonate clumped isotope thermometry has been applied to fossil mollusk shells from Tibet to reconstruct the paleoclimate and paleoelevation of the region. However, inferred paleoelevation and climatic conditions from this proxy are inconsistent with paleontological evidence. Here, we report new clumped isotope data from both modern and fossil (5–4 Ma) freshwater mollusk shells with the results of X-ray diffraction (XRD) analyses of fossil shells from the Himalayan-Tibetan Plateau. Although all of the fossil shells analyzed in this study appeared pristine based on visual inspection, XRD data reveal that more than half of these apparently “pristine” fossil shells contain trace amounts of calcite. Clumped isotope temperatures derived from the fossil shells display a large range of variation (>22 °C). Among the fossil shells analyzed, those containing traces of calcite have yielded temperatures that are on average ~10 °C lower than those with no detectable calcite from the same strata. These observations suggest that clumped isotope alteration can occur in aragonite shells in low-temperature environments and even in shells with no visible signs of alteration that contain only traces of calcite. The temperatures derived from fossil shells with no detectable calcite are on average 4 °C higher than those derived from modern shells, indicating that southwest Tibet was warmer 4–5 Ma than today. After accounting for temperature change due to global cooling, the difference in clumped isotope temperatures between pristine fossil shells and modern shells suggests that the paleoelevation of the southwestern Tibetan Plateau in the Pliocene was similar to its present-day elevation.

Geology↗
DOE OSTI2022

Multi-zone shell and tube heat exchanger

A shell and tube heat exchanger has elongated shell having first and second opposing ends and an open interior. A core divides the open interior of the shell into first and second enclosed portions. The shell has first and second tube fluid openings at opposing ends. End plates divide the first and second enclosed portions into manifold portions and enclosed shell chamber portions. Tubes extend from the end plates, through the enclosed shell chambers to the core. Shell fluid openings are at sides of the elongated shell, a first fluid opening communicating with the first shell chamber, and a second fluid opening communicating with the second shell chamber. The shell has a long axis, and the end plates are angled relative to the long axis. The tubes are polygonal with rounded corners and straight sides. The heat exchanger can be used for both evaporation and condensation processes.

Sabau, Adrian S.↗
DOE OSTI2025

Controlled Enzyme Cargo Loading in Engineered Bacterial Microcompartment Shells

Bacterial microcompartments (BMCs) are nanometer-scale organelles with a protein-based shell that serve to colocalize and encapsulate metabolic enzymes. They may provide a range of benefits to improve pathway catalysis, including substrate channeling and selective permeability. Several groups are working toward using BMC shells as a platform for enhancing engineered metabolic pathways. The microcompartment shell of Haliangium ochraceum (HO) has emerged as a versatile and modular shell system that can be expressed and assembled outside its native host and with non-native cargo. Further, the HO shell has been modified to use the engineered protein conjugation system SpyCatcher–SpyTag for non-native cargo loading. Here, we used a model enzyme, triose phosphate isomerase (Tpi), to study non-native cargo loading into four HO shell variants and begin to understand maximal shell loading levels. We also measured activity of Tpi encapsulated in the HO shell variants and found that activity was determined by the amount of cargo loaded and was not strongly impacted by the predicted permeability of the shell variant to large molecules. All shell variants tested could be used to generate active, Tpi-loaded versions, but the simplest variants assembled most robustly. We propose that the simple variant is the most promising for continued development as a metabolic engineering platform.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Mechanisms of shape transfer and preheating in indirect-drive double shell collisions

Implosions of Hohlraum-driven double shell targets as an alternative inertial confinement fusion concept are underway at the National Ignition Facility. The double shell system relies on a series of energy transfer processes starting from thermal x-ray absorption by the outer shell, followed by collisional transfer of kinetic energy to a heavy metal inner shell, and finally, conversion to the internal energy of the deuterium-tritium fuel. During each of these energy transfer stages, low-mode asymmetries can act to reduce the ideal transfer efficiency degrading double shell performance. Mechanisms, such as hard x-ray preheat from the Hohlraum, not only decrease the efficiency of kinetic energy transfer but may also be a source of low-mode asymmetry. In this article, we evaluate the shape transfer processes through the time of shell collision using two-dimensional integrated Hohlraum and capsule computations. We find that the dominant mode of the shape transfer is well described using a “radial impulse” model from the shape of the foam pressure reservoir. To evaluate the importance of preheat on inner shell shape, we also report on first measurements of Au L-shell preheat asymmetry in a double shell with a tungsten pusher. These measurements showed a 65% higher preheat velocity at the pole of the capsule relative to the equator. We also found that the experiments provided rigorous constraints by which to test the Hohlraum model settings that impact the amount and symmetry of Au L-shell preheat via the plasma conditions inside the outer cone Au bubble.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗