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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Assessing Climate Change Impacts on the Stability of Small Tidal Inlets: Part 2- Data Rich Environments

Climate change (CC) is likely to affect the thousands of bar-built or barrier estuaries (here referred to as Small tidal inlets - STIs) around the world. Any such CC impacts on the stability of STIs, which governs the dynamics of STIs as well as that of the inlet-adjacent coastline, can result in significant socio-economic consequences due to the heavy human utilisation of these systems and their surrounds. This article demonstrates the application of a process based snap-shot modelling approach, using the coastal morphodynamic model Delft3D, to 3 case study sites representing the 3 main STI types; Permanently open, locationally stable inlets (Type 1), Permanently open, alongshore migrating inlets (Type 2) and Seasonally/Intermittently open, locationally stable inlets (Type 3). The 3 case study sites (Negombo lagoon - Type 1, Kalutara lagoon - Type 2, and Maha Oya river - Type 3) are all located along the southwest coast of Sri Lanka. After successful hydrodynamic and morphodynamic model validation at the 3 case study sites, CC impact assessment are undertaken for a high end greenhouse gas emission scenario. Future CC modified wave and riverflow conditions are derived from a regional scale application of spectral wave models (WaveWatch III and SWAN) and catchment scale applications of a hydrologic model (CLSM) respectively, both of which are forced with IPCC Global Climate Model output dynamically downscaled to approximately 50 km resolution over the study area with the stretched grid Conformal Cubic Atmospheric Model CCAM. Results show that while all 3 case study STIs will experience significant CC driven variations in their level of stability, none of them will change Type by the year 2100. Specifically, the level of stability of the Type 1 inlet will decrease from 'Good' to 'Fair to poor' by 2100, while the level of (locational) stability of the Type 2 inlet will also decrease with a doubling of the annual migration distance. Conversely, the stability of the Type 3 inlet will increase, with the time till inlet closure increasing by approximately 75%. The main contributor to the overall CC effect on the stability of all 3 STIs is CC driven variations in wave conditions and resulting changes in longshore sediment transport, not Sea level rise as commonly believed.

IPC↗
DOE OSTI2025

Tuning the Conformations of an M4L4 Cage and Their Impact on Catalysis

Enzymes catalyze chemical reactions with remarkable rate enhancements and selectivity. Supramolecular catalysis seeks to understand and emulate these outcomes, leveraging noncovalent interactions, electric fields, and controlled active site microenvironments to enhance catalysis in an enzyme-like fashion. The effects of conformational dynamics on supramolecular catalysts and assemblies are, however, relatively unexplored, despite their crucial role in enzyme rate enhancement. Here, we elucidate the conformational landscape of a model M4L4 supramolecular host through a rational approach: stabilizing a high-energy conformer through distal ligand modification and a transient intermediate state through symmetry-matched guest encapsulation, as well as tuning the conformer distribution through same-charge metal exchange at the host vertices. Each of these structural modifications induces a substantial shift in the host's conformational landscape, offering insights into the rational design of conformationally dynamic cages and enzymes. Although the thermodynamic properties of the dynamic Ga4L412- cage can be influenced by temperature, solvent, and guest binding, we find that conformational change occurs on a time scale that renders it rate-limiting in a model catalytic reaction, precluding rate enhancement through conformational selection. This concept is illustrated by locking the catalytically inactive conformer to a high-energy conformer that is catalytically competent. These findings demonstrate that precise modulation of the conformational landscape of supramolecular hosts provides an effective strategy for controlling their catalytic activity and binding.

Catalysis↗
DOE OSTI2020

Twisted circle compactifications of 6 d SCFTs

We study 6d superconformal field theories (SCFTs) compactified on a circle with arbitrary twists. The theories obtained after compactification, often referred to as 5d Kaluza-Klein (KK) theories, can be viewed as starting points for RG flows to 5d SCFTs. According to a conjecture, all 5d SCFTs can be obtained in this fashion. We compute the Coulomb branch prepotential for all 5d KK theories obtainable in this manner and associate to these theories a smooth local genus one fibered Calabi-Yau threefold in which is encoded information about all possible RG flows to 5d SCFTs. These Calabi-Yau threefolds provide hitherto unknown M-theory duals of F-theory configurations compactified on a circle with twists. For certain exceptional KK theories that do not admit a standard geometric description we propose an algebraic description that appears to retain the properties of the local Calabi-Yau threefolds necessary to determine RG flows to 5d SCFTs, along with other relevant physical data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Cosmological quasiparticles and the cosmological collider

The interplay between cosmology and strongly coupled dynamics can yield transient spectral features that vanish at late times, but which may leave behind phenomenological signatures in the spectrum of primordial fluctuations. Of particular interest are strongly coupled extensions of the standard model featuring approximate conformal invariance. In flat space, the spectral density for a scalar operator in a conformal field theory is characterized by a continuum with scaling law governed by the dimension of the operator, and is otherwise featureless. Anti–de Sitter/conformal field theory arguments suggest that for large 𝑁, in an inflationary background with Hubble rate 𝐻, this continuum is gapped. We demonstrate that there can be additional peak structures that become sharp and particlelike at phenomenologically interesting regions in parameter space, and we estimate their contribution to cosmological observables. We find phenomena that are potentially observable in future experiments that are unique to these models, including displaced oscillatory features in the squeezed limit of the bispectrum. These particles can be either fundamental, and localized to a UV brane, or composite at the Hubble scale, 𝐻, and bound to a horizon in the bulk of the 5D geometry. We comment on how stabilization of conformal symmetry breaking vacua can be correlated with these spectral features and their phenomenology.

conformal field theory↗
DOE OSTI2022

Replica wormholes and the black hole interior

Recent work has shown how to obtain the Page curve of an evaporating black hole from holographic computations of entanglement entropy. We show how these computations can be justified using the replica trick, from geometries with a spacetime wormhole connecting the different replicas. In a simple model, we study the Page transition in detail by summing replica geometries with different topologies. We compute related quantities in less detail in more complicated models, including JT gravity coupled to conformal matter and the SYK model. Separately, we give a direct gravitational argument for entanglement wedge reconstruction using an explicit formula known as the Petz map; again, a spacetime wormhole plays an important role. We discuss an interpretation of the wormhole geometries as part of some ensemble average implicit in the gravity description.

2D gravity↗
DOE OSTI2024

Hexagonal Lattices of HIV Capsid Proteins Explored by Simulations Based on a Thermodynamically Consistent Model

HIV capsid proteins (CAs) may self-assemble into a variety of shapes under in vivo and in vitro conditions. Here, we employed simulations based on a residue-level coarse-grained (CG) model with full conformational flexibility to investigate hexagonal lattices, which are the underlying structural pattern for CA aggregations. Facilitated by enhanced sampling simulations to rigorously calculate CA dimerization and polymerization affinities, we calibrated our model to reproduce the experimentally measured affinities. Here using the calibrated model, we performed unbiased simulations on several large systems consisting of 1512 CA subunits, allowing reversible binding and unbinding of the CAs in a thermodynamically consistent manner. In one simulation, a preassembled hexagonal CA sheet developed spontaneous curvatures reminiscent of those observed in experiments, and the edges of the sheet exhibited local curvatures larger than those of the interior. In other simulations starting with randomly distributed CAs at different concentrations, existing CA assemblies grew by binding free capsomeres to the edges and by merging with other assemblies. At high CA concentrations, rapid establishment of predominant aggregates was followed by much slower adjustments toward more regular hexagonal lattices, with increasing numbers of intact CA hexamers and pentamers being formed. Our approach of adapting a general CG model to specific systems by using experimental binding data represents a practical and effective strategy for simulating and elucidating intricate protein aggregations.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1961

Transonic Investigation of Aerodynamic Characteristics of a Swept-Wing Fighter-Airplane Model with Leading-Edge Droop in Combination with Outboard Chord-Extensions and Notches

An investigation of the effects of several wing leading-edge modifications on the aerodynamic characteristics of a 45 degree swept-wing fighter-airplane model has been conducted in the Langley 16-foot transonic tunnel at low and high lifting conditions at Mach numbers from 0.85 to 1.03. The investigation included the determination of the effect on longitudinal stability and performance characteristics of wing leading-edge and chord-extension droops of 60 and 20 degrees chord-extension overhangs of 0.075c and 0.15c (where c inboard end of the 0.075c chord-extension to depths of 0.075c and 0.l25c, and indention of the model fuselage to conform partially to the supersonic area rule for a Mach number of 1.20. Lift, drag, and pitching-moment data were obtained for configurations with the tail on and off. Comparisons of data obtained from the present model with data from a configuration with leading-edge slats are included. Generally, the model wing modifications provided only slight improvements of the airplane longitudinal stability characteristics, but did substantially reduce the airplane drag coefficients at moderate and high lifting conditions.

Whitcomb, Charles F.↗
DOE OSTI2022

Flow and transport in three-dimensional discrete fracture matrix models using mimetic finite difference on a conforming multi-dimensional mesh

Here, we present a comprehensive workflow to simulate single-phase flow and transport in fractured porous media using the discrete fracture matrix approach. The workflow has three primary parts: (1) a method for conforming mesh generation of and around a three-dimensional fracture network, (2) the discretization of the governing equations using a second-order mimetic finite difference method, and (3) implementation of numerical methods for high-performance computing environments. A method to create a conforming Delaunay tetrahedralization of the volume surrounding the fracture network, where the triangular cells of the fracture mesh are faces in the volume mesh, that addresses pathological cases which commonly arise and degrade mesh quality is also provided. Our open-source subsurface simulator uses a hierarchy of process kernels (one kernel per physical process) that allows for both strong and weak coupling of the fracture and matrix domains. We provide verification tests based on analytic solutions for flow and transport, as well as numerical convergence. We also provide multiple expositions of the method in complex fracture networks. In the first example, we demonstrate that the method is robust by considering two scenarios where the fracture network acts as a barrier to flow, as the primary pathway, or offers the same resistance as the surrounding matrix. In the second test, flow and transport through a three-dimensional stochastically generated network containing 257 fractures is presented.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2014

Conformal Ablative Thermal Protection System for Planetary and Human Exploration Missions: An Update of the Technology Maturation Effort

This presentation will update the community on the development of conformal ablative TPS. As described at IPPW-10, in FY12, the CA-TPS element focused on establishing materials requirements based on MSL-type and COTS Low Earth orbit (LEO) conditions (q 250 Wcm2) to develop and deliver a conformal ablative TPS. This involved downselecting, manufacturing and testing two of the best candidate materials, demonstrating uniform infiltration of resins into baseline 2-cm thick carbon felt, selecting a primary conformal material formulation based on novel arc jet and basic material properties testing, developing and demonstrating instrumentation for felt-based materials and, based on the data, developing a low fidelity material response model so that the conformal ablator TPS thickness for missions could be established. In addition, the project began to develop Industry Partnerships. Since the nominal thickness of baseline carbon felts was only 2-cm, a partnership with a rayon felt developer was made in order to upgrade equipment, establish the processes required and attempt to manufacture 10-cm thick white goods. A partnership with a processing house was made to develop the methodology to carbonize large pieces of the white goods into 7.5-cm thick carbon felt.In FY13, more advanced testing and modeling of the downselected conformal material was performed. Material thermal properties tests and structural properties tests were performed. The first 3 and 4-point bend tests were performed on the conformal ablator as well as PICA for comparison and the conformal ablator had outstanding behavior compared to PICA. Arc jet testing was performed with instrumented samples of both the conformal ablator and standard PICA at heating rates ranging from 40 to 400 Wcm2 and shear as high as 600 Pa. The results from these tests showed a remarkable improvement in the thermal penetration through the conformal ablator when compared to PICAs response. The data from these tests were used to develop a mid-fidelity thermal response model. Additional arc jet testing in the same conditions on various seam designs were very successful in showing that the material could be joined with a minimum of adhesive and required no complicated gap and gap filler design for installation. In addition, the partnership with industry to manufacture thicker rayon felt was very successful. The vendor made a 2-m wide by 30-m long sample of 10-cm thick rayon felt. When carbonized, the resulting thickness was over 7.5-cm thick, nearly 4 times the thickest off-the-shelf carbon felt. In FY14, the project has initiated a partnership with another vendor to begin the scale-up manufacturing effort. This year, the vendor will duplicate the process and manufacture at the current scale for comparison with NASA-processed materials. Properties testing and arc jet testing will be performed on the vendor-processed materials. Planning for manufacturing large, 1-m x 1-m, panels will begin as well. In FY15, the vendor will then manufacture large panels and the project will build a 2-m x 2-m Manufacturing Demonstration Unit (MDU).

thermal protection systems↗
NASA NTRS2004

Performance Trade-Offs for MBG Using Different Bandgap Pairs

Present GAInP2/GAAs cell grown on Ge (or GaAs) substrates have demonstrates high efficiency, However, the individual bandgaps (1.85 eV, 1.42 eV respectively) are not the optimum match to convert the AM0 spectrum efficiently, although by reducing the thickness of the GaInP2 cell, good efficiencies have been achieved. Within the III-V alloys, modeling shows that several dual junction cells, comprising different bandgap pairs, could give higher efficiency. This paper outlines the modeling used, the bandgap pairs selected, and projections for the AM0 efficiency assuming that the effects of lattice mismatch associated with the bandgap can be reduced. We also present preliminary data on I-V performance for the selected top and bottom cells and for some full cascade cells. We have included some characterization results to check the bandgaps and lattice strain, to check how closely the fabricated cells conform to the model,

Iles, P. A.↗
NASA NTRS2012

Understanding Differences in Upper Stratospheric Ozone Response to Changes in Chlorine and Temperature as Computed Using CCMVal Models

Projections of future ozone levels are made using models that couple a general circulation model with a representation of atmospheric photochemical processes, allowing interactions among photochemical processes, radiation, and dynamics. Such models are known as chemistry and climate models (CCMs). Although developed from common principles and subject to the same boundary conditions, simulated ozone time series vary for projections of changes in ozone depleting substances (ODSs) and greenhouse gases. In the upper stratosphere photochemical processes control ozone level, and ozone increases as ODSs decrease and temperature decreases due to greenhouse gas increase. Simulations agree broadly but there are quantitative differences in the sensitivity of ozone to chlorine and to temperature. We obtain insight into these differences in sensitivity by examining the relationship between the upper stratosphere annual cycle of ozone and temperature as produced by a suite of models. All simulations conform to expectation in that ozone is less sensitive to temperature when chlorine levels are highest because chlorine catalyzed loss is nearly independent of temperature. Differences in sensitivity are traced to differences in simulated temperature, ozone and reactive nitrogen when chlorine levels are close to background. This work shows that differences in the importance of specific processes underlie differences in simulated sensitivity of ozone to composition change. This suggests a) the multi-model mean is not a best estimate of the sensitivity of upper ozone to changes in ODSs and temperature; b) the spread of values is not an appropriate measure of uncertainty.

Douglass, A. R.↗
NASA NTRS1998

Chromatin conformation in living cells: support for a zig-zag model of the 30 nm chromatin fiber

A new method was used to probe the conformation of chromatin in living mammalian cells. The method employs ionizing radiation and is based on the concept that such radiation induces correlated breaks in DNA strands that are in spatial proximity. Human dermal fibroblasts in G0 phase of the cell cycle and Chinese hamster ovary cells in mitosis were irradiated by X-rays or accelerated ions. Following lysis of the cells, DNA fragments induced by correlated breaks were end-labeled and separated according to size on denaturing polyacrylamide gels. A characteristic peak was obtained for a fragment size of 78 bases, which is the size that corresponds to one turn of DNA around the nucleosome. Additional peaks between 175 and 450 bases reflect the relative position of nearest-neighbor nucleosomes. Theoretical calculations that simulate the indirect and direct effect of radiation on DNA demonstrate that the fragment size distributions are closely related to the chromatin structure model used. Comparison of the experimental data with theoretical results support a zig-zag model of the chromatin fiber rather than a simple helical model. Thus, radiation-induced damage analysis can provide information on chromatin structure in the living cell. Copyright 1998 Academic Press.

Non-NASA Center↗
DOE OSTI2022

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics

Conventional machine-learning (ML) models in computational chemistry learn to directly predict molecular properties using quantum chemistry only for reference data. While these heuristic ML methods show quantum-level accuracy with speeds several orders of magnitude faster than traditional quantum chemistry methods, they suffer from poor extensibility and transferability; i.e., their accuracy degrades on large or new chemical systems. Incorporating quantum chemistry frameworks into the ML models directly solves this problem. Here we take the structure of semiempirical quantum mechanics (SEQM) methods to construct dynamically responsive Hamiltonians. SEQM methods use empirical parameters fitted to experimental properties to construct reduced-order Hamiltonians, facilitating much faster calculations than ab initio methods but with compromised accuracy. By replacing these static parameters with machine-learned dynamic values inferred from the local environment, we greatly improve the accuracy of the SEQM methods. Trained on molecular energies and atomic forces, these dynamically generated Hamiltonian parameters show a strong correlation with atomic hybridization and bonding. Trained with only about 60,000 small organic molecular conformers, the resulting model retains interpretability, extensibility, and transferability when testing on much larger chemical systems and predicting various molecular properties. Overall, this work demonstrates the virtues of incorporating physics-based descriptions with ML to develop models that are simultaneously accurate, transferable, and interpretable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

OAO 2 observations of the Alpha Persei cluster

UV photometry of the Alpha Persei cluster obtained with the OAO 2 satellite is analyzed. The data are used together with ground-based coude spectra to examine 20 stars ranging in spectral type from B3 to A3 for rotation effects as predicted by the models of Collins (1974) and of Collins and Sonneborn (1977). Values of v sin i are estimated on the recalibrated system of Slettebak et al. (1975), and an H-R diagram is plotted for the program stars. The distribution of the stars on the diagram is compared with the ZAMS for a chemical composition of X = 0.7 and Y = 0.02 as well as with two isochrones for logarithmic nuclear ages (in years) of 7.5 and 7.7. It is found that there is a seemingly narrow band of early-type stars lying a magnitude or so above the ZAMS on the plot, while the later types form a looser collection straddling the ZAMS. The data for Alpha Persei itself yield an upper limit of 7.4 to the logarithmic age. The analysis for rotation effects reveals one late-type star that does not conform to the model predictions and one 'weak helium' star. Evidence is discussed that these stars are not pole-on rapid rotators. It is concluded that there is a photometric effect for stars earlier than about B6 whereby these stars are displaced redward in color-magnitude diagrams.

Molnar, M. R.↗
DOE OSTI2025

Dynamics and activation of membrane-bound B cell receptor assembly

B-cell receptor (BCR) complexes are expressed on the surface of a B-cell and are critical in antigen recognition and modulating the adaptive immune response. Even though the relevance of antibodies has been known for almost a hundred years, the antigen-dependent activation mechanism of B-cells has remained elusive. Several models have been proposed for BCR activation, including cross-linking, conformation-induced oligomerization, and dissociation activation models. Recently, the first cryo-EM structures of the human B-cell antigen receptor of the IgM and IgG isotypes have been published that validates the asymmetric organization of the BCR complex. Here, we carry out extensive molecular dynamics simulations to probe the conformational changes upon antigen binding and the influence of the membrane lipids. We identify two critical dynamical events that could be associated with antigen-dependent activation of BCR. First, antigen binding causes increased flexibility in regions distal to the antigen binding site. Second, antigen binding alters the rearrangement of IgM transmembrane helices, including the relative interaction of Igα/Igβ that mediates intracellular signaling. Furthermore, these transmembrane rearrangements lead to changes in localized lipid composition. Our work indirectly supports the conformational-change induced models of BCR activation and contributes to the understanding of the antigen-dependent activation mechanism of BCRs.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2014

An Update to a Conformal Ablative Thermal Protection System for Planetary and Human Exploration Missions

As described at IPPW-10, in FY12, the CA-TPS element focused on establishing materials requirements based on MSL-type and COTS Low Earth orbit (LEO) conditions (q 250 Wcm2) to develop and deliver a conformal ablative TPS. This involved down selecting, manufacturing and testing two of the best candidate materials, demonstrating uniform infiltration of resins into baseline 2-cm thick carbon felt, selecting a primary conformal material formulation based on novel arc jet and basic material properties testing, developing and demonstrating instrumentation for felt-based materials and, based on the data, developing a low fidelity material response model so that the conformal ablator TPS thickness for missions could be established. In addition, the project began to develop Industry Partnerships. Since the nominal thickness of baseline carbon felts was only 2-cm, a partnership with a rayon felt developer was made in order to upgrade equipment, establish the processes required and attempt to manufacture 10-cm thick white goods. A partnership with a processing house was made to develop the methodology to carbonize large pieces of the white goods into 7.5-cm thick carbon felt. In FY13, more advanced testing and modeling of the down selected conformal material was performed. Material thermal properties tests and structural properties tests were performed. The first 3 and 4-point bend tests were performed on the conformal ablator as well as PICA for comparison and the conformal ablator had outstanding behavior compared to PICA. Arc jet testing was performed with instrumented samples of both the conformal ablator and standard PICA at heating rates ranging from 40 to 400 Wcm2 and shear as high as 600 Pa. The results from these tests showed a remarkable improvement in the thermal penetration through the conformal ablator when compared to PICAs response. The data from these tests were used to develop a mid-fidelity thermal response model. Additional arc jet testing in the same conditions on various seam designs were very successful in showing that the material could be joined with a minimum of adhesive and required no complicated gap and gap filler design for installation. In addition, the partnership with industry to manufacture thicker rayon felt was very successful. The vendor made a 2-m wide by 30-m long sample of 10-cm thick rayon felt. When carbonized, the resulting thickness was over 7.5-cm thick, nearly 4 times the thickest off-the-shelf carbon felt. In FY14, the project has initiated a partnership with another vendor to begin the scale-up manufacturing effort. This year, the vendor will duplicate the process and manufacture at the current scale for comparison with NASA-processed materials. Properties testing and arc jet testing will be performed on the vendor-processed materials. Planning for manufacturing large, 1-m x 1-m, panels will begin as well. In FY15, the vendor will then manufacture large panels and the project will build a 2-m x 2-m Manufacturing Demonstration Unit (MDU).

Ablative materials↗
DOE OSTI2023

Integrating chromatin conformation information in a self-supervised learning model improves metagenome binning

Metagenome binning is a key step, downstream of metagenome assembly, to group scaffolds by their genome of origin. Although accurate binning has been achieved on datasets containing multiple samples from the same community, the completeness of binning is often low in datasets with a small number of samples due to a lack of robust species co-abundance information. In this study, we exploited the chromatin conformation information obtained from Hi-C sequencing and developed a new reference-independent algorithm, Metagenome Binning with Abundance and Tetra-nucleotide frequencies—Long Range (metaBAT-LR), to improve the binning completeness of these datasets. This self-supervised algorithm builds a model from a set of high-quality genome bins to predict scaffold pairs that are likely to be derived from the same genome. Then, it applies these predictions to merge incomplete genome bins, as well as recruit unbinned scaffolds. We validated metaBAT-LR’s ability to bin-merge and recruit scaffolds on both synthetic and real-world metagenome datasets of varying complexity. Benchmarking against similar software tools suggests that metaBAT-LR uncovers unique bins that were missed by all other methods.

59 BASIC BIOLOGICAL SCIENCES↗