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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

RAD51C-XRCC3 structure and cancer patient mutations define DNA replication roles

$RAD51C$ is an enigmatic predisposition gene for breast, ovarian, and prostate cancer. Currently, missing structural and related functional understanding limits patient mutation interpretation to homology-directed repair (HDR) function analysis. Here we report the RAD51C-XRCC3 (CX3) X-ray co-crystal structure with bound ATP analog and define separable RAD51C replication stability roles informed by its three-dimensional structure, assembly, and unappreciated polymerization motif. Mapping of cancer patient mutations as a functional guide confirms ATP-binding matching RAD51 recombinase yet highlights distinct CX3 interfaces. Analyses of CRISPR/Cas9-edited human cells with $RAD51C$ mutations combined with single-molecule, single-cell and biophysics measurements uncover discrete CX3 regions for DNA replication fork protection, restart and reversal, accomplished by separable functions in DNA binding and implied 5’ RAD51 filament capping. Collective findings establish CX3 as a cancer-relevant replication stress response complex, show how HDR-proficient variants could contribute to tumor development, and identify regions to aid functional testing and classification of cancer mutations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Computational design of non-porous pH-responsive antibody nanoparticles

Abstract Programming protein nanomaterials to respond to changes in environmental conditions is a current challenge for protein design and is important for targeted delivery of biologics. Here we describe the design of octahedral non-porous nanoparticles with a targeting antibody on the two-fold symmetry axis, a designed trimer programmed to disassemble below a tunable pH transition point on the three-fold axis, and a designed tetramer on the four-fold symmetry axis. Designed non-covalent interfaces guide cooperative nanoparticle assembly from independently purified components, and a cryo-EM density map closely matches the computational design model. The designed nanoparticles can package protein and nucleic acid payloads, are endocytosed following antibody-mediated targeting of cell surface receptors, and undergo tunable pH-dependent disassembly at pH values ranging between 5.9 and 6.7. The ability to incorporate almost any antibody into a non-porous pH-dependent nanoparticle opens up new routes to antibody-directed targeted delivery.

Biochemistry & Molecular Biology↗
DOE OSTI2024

High-entropy alloy screening for halide perovskites

We demonstrate the new concept of using unit cell volume coefficient of variation to approximate the enthalpic penalty of high-entropy alloy (HEA) candidates, and use it along with configurational entropy to map promising HEA halide perovskites.

14 SOLAR ENERGY↗
DOE OSTI2020

Enhanced X-ray diffraction of in vivo-grown μNS crystals by viscous jets at XFELs

μNS is a 70 kDa major nonstructural protein of avian reoviruses, which cause significant economic losses in the poultry industry. They replicate inside viral factories in host cells, and the μNS protein has been suggested to be the minimal viral factor required for factory formation. Thus, determining the structure of μNS is of great importance for understanding its role in viral infection. In the study presented here, a fragment consisting of residues 448–605 of μNS was expressed as an EGFP fusion protein in Sf9 insect cells. EGFP-μNS (448–605) crystallization in Sf9 cells was monitored and verified by several imaging techniques. Cells infected with the EGFP-μNS (448–605) baculovirus formed rod-shaped microcrystals (5–15 µm in length) which were reconstituted in high-viscosity media (LCP and agarose) and investigated by serial femtosecond X-ray diffraction using viscous jets at an X-ray free-electron laser (XFEL). The crystals diffracted to 4.5 Å resolution. A total of 4227 diffraction snapshots were successfully indexed into a hexagonal lattice with unit-cell parameters a = 109.29, b = 110.29, c = 324.97 Å. The final data set was merged and refined to 7.0 Å resolution. Preliminary electron-density maps were obtained. While more diffraction data are required to solve the structure of μNS (448–605) , the current experimental strategy, which couples high-viscosity crystal delivery at an XFEL with in cellulo crystallization, paves the way towards structure determination of the μNS protein.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1978

Effect of pixel dimensions on SAR picture quality

In an SAR mapping system, the product of looks per pixel and number of pixels in the scene is kept constant. Assuming that the returns from all resolution cells obey Rayleigh statistics, the expression for pixel SNR incorporating both speckle and additive white Gaussian noise was derived. It is shown that it is possible to use fine resolution and leave the large-area estimate slightly but not much worse than if a larger pixel size had been initially decided upon.

Pierce, J. R.↗
NASA NTRS1998

Evidence of Microfossils in Carbonaceous Chondrites

Investigations have been carried out on freshly broken, internal surfaces of the Murchison, Efremovka and Orgueil carbonaceous chondrites using Scanning Electron Microscopes (SEM) in Russia and the Environmental Scanning Electron Microscope (ESEM) in the United States. These independent studies on different samples of the meteorites have resulted in the detection of numerous spherical and ellipsoidal bodies (some with spikes) similar to the forms of uncertain biogenicity that were designated "organized elements" by prior researchers. We have also encountered numerous complex biomorphic microstructures in these carbonaceous chondrites. Many of these complex bodies exhibit diverse characteristics reminiscent of microfossils of cyanobacteria such as we have investigated in ancient phosphorites and high carbon rocks (e.g. oil shales). Energy Dispersive Spectroscopy (EDS) analysis and 2D elemental maps shows enhanced carbon content in the bodies superimposed upon the elemental distributions characteristic of the chondritic matrix. The size, distribution, composition, and indications of cell walls, reproductive and life cycle developmental stages of these bodies are strongly suggestive of biology' These bodies appear to be mineralized and embedded within the meteorite matrix, and can not be attributed to recent surface contamination effects. Consequently, we have interpreted these in-situ microstructures to represent the lithified remains of prokaryotes and filamentous cyanobacteria. We also detected in Orgueil microstructures morphologically similar to fibrous kerite crystals. We present images of many biomorphic microstructures and possible microfossils found in the Murchison, Efremovka, and Orgueil chondrites and compare these forms with known microfossils from the Cambrian phosphate-rich rocks (phosphorites) of Khubsugul, Northern Mongolia.

Hoover, Richard B.↗
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 OSTI2020

Code to map Xray reflectivity data from real space to reciprocal space

Code to map X-ray reflectivity data from real space to reciprocal space. The code is written as a Jupyter notebook. Example data are included as a separate file (example_data.csv). These data were collected on a Panalytical XRD system. As a first step, run all cells in the notebook. Opportunities are identified for users to make their own choices for choosing the boundaries of the region of interest to estimate background. A simple algorithm is used to estimate background from the outer regions of the data collection region, interpolating the result inside the region of interest. The background is removed and then the data mapped to Qx-Qz (reciprocal space) coordinates. The results are written as NumPy binary and Matlab formatted files.

Fitzsimmons, Michael [Oak Ridge National Lab. (ORN↗
DOE OSTI2022

Answering old questions with new techniques: Understanding performance-limiting factors in transition metal dichalcogenide photoelectrochemical solar cells

In the late 1970s and early 1980s, several research groups reported high-efficiency and stable photoelectrochemical solar cells based on transition metal dichalcogenides (TMDS; e.g., MoS 2 , WSe 2 , and MoSe 2 ) immersed in iodide/tri-iodide electrolytes. A consensus emerged that smooth crystals were necessary for high efficiency based on significant evidence that rough crystals with exposed edge sites produced lower photocurrents and fill factors. However, anecdotal observations in the literature hinted at significant performance variation among apparently smooth crystals with the possibility of highly active “hot” edge sites. Furthermore, this mini-review article is a case study on how spatially resolved photoelectrochemical techniques developed in the 2020s are answering old questions regarding the origin of performance variation in high efficiency n-type TMD|I – ,I 3 – |Pt photoelectrochemical solar cells.

14 SOLAR ENERGY↗
NASA NTRS2005

A Rapid Approach to Modeling Species-Habitat Relationships

A growing number of species require conservation or management efforts. Success of these activities requires knowledge of the species' occurrence pattern. Species-habitat models developed from GIS data sources are commonly used to predict species occurrence but commonly used data sources are often developed for purposes other than predicting species occurrence and are of inappropriate scale and the techniques used to extract predictor variables are often time consuming and cannot be repeated easily and thus cannot efficiently reflect changing conditions. We used digital orthophotographs and a grid cell classification scheme to develop an efficient technique to extract predictor variables. We combined our classification scheme with a priori hypothesis development using expert knowledge and a previously published habitat suitability index and used an objective model selection procedure to choose candidate models. We were able to classify a large area (57,000 ha) in a fraction of the time that would be required to map vegetation and were able to test models at varying scales using a windowing process. Interpretation of the selected models confirmed existing knowledge of factors important to Florida scrub-jay habitat occupancy. The potential uses and advantages of using a grid cell classification scheme in conjunction with expert knowledge or an habitat suitability index (HSI) and an objective model selection procedure are discussed.

Carter, Geoffrey M.↗
DOE OSTI2024

An unstructured body-of-revolution electromagnetic particle-in-cell algorithm with radial perfectly matched layers and dual polarizations

A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code, utilizes a set of field scalings and a coordinate mapping, reducing the Maxwell field problem in a cylindrical system to a Cartesian finite element Maxwell solver in the meridian plane. The latter obviates the cylindrical coordinate singularity in the symmetry axis. The choice of an unstructured finite element discretization enhances the geometrical flexibility of the BORPIC++ solver compared to the more traditional finite difference solvers. Symmetries in Maxwell’s equations are explored to decompose the problem into two dual polarization states with isomorphic representations that enable code reuse. The particle-in-cell scatter and gather steps preserve charge conservation at the discrete level. Our previous algorithm (BORPIC+) discretized the E and B field components of TE Φ and TM Φ polarizations on the finite element (primal) mesh. Here, we employ a new field-update scheme. Using the same finite element (primal) mesh, this scheme advances two sets of field components independently: (1) E and B of TE Φ polarized fields, (E z , E ρ , B Φ ) and (2) D and H of TM Φ polarized fields, (D Φ , H z , H ρ ). Since these field updates are not explicitly coupled, the new field solver obviates the coordinate singularity, which otherwise arises at the cylindrical symmetric axis, ρ = 0 when defining the discrete Hodge matrices (generalized finite element mass matrices). Here, a cylindrical perfectly matched layer is implemented as a boundary condition in the radial direction to simulate open space problems, with periodic boundary conditions in the axial direction. We investigate effects of charged particles moving next to the cylindrical perfectly matched layer. We model azimuthal currents arising from rotational motion of charged rings, which produce TMΦ polarized fields. Several numerical examples are provided to illustrate the first application of the algorithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Spatial core-edge coupling of the particle-in-cell gyrokinetic codes GEM and XGC

Two existing particle-in-cell gyrokinetic codes, GEM for the core region and XGC for the edge region, have been successfully coupled with a spatial coupling scheme at the interface in a toroidal geometry. Additionally, a mapping technique is developed for transferring data between GEM's structured and XGC's unstructured meshes. Two examples of coupled simulations are presented to demonstrate the coupling scheme. The optimization of GEM for graphics processing unit is also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Bias‐Dependent Quantum Efficiency Reveals Recombination Pathways in Thin Film Solar Cells

Identifying where recombination predominantly occurs—whether at the front interface, back interface, or throughout the bulk—is crucial for optimizing CdSeTe solar cells and many other photovoltaic device architectures. Here, a simple and effective diagnostic is demonstrated: measuring external quantum efficiency (QE) under varying forward biases. The drift–diffusion simulations reveal that each recombination pathway leaves a distinct bias-induced signature in the normalized QE: a progressive drop at long wavelengths for back-limited devices, a short-wavelength decline for front-limited devices, and a relatively uniform decrease across all wavelengths for bulk-limited devices. These predictions are validated with experiments on As-doped and Cu-doped CdSeTe devices, with and without passivation layers or different front buffers. In each case, the observed bias-dependent QE spectral changes align with the simulated recombination map. Because this method uses standard QE instrumentation, it offers a broadly accessible and cost-efficient means to diagnose recombination pathways—extending beyond CdSeTe to other thin-film and emerging solar cell technologies. By pinpointing recombination bottlenecks, researchers and manufacturers can strategically refine doping profiles, passivation schemes, and interface designs to further improve device performance.

CdTe↗
DOE OSTI2026

Spatially Mapping the CO 2 Alkaline Sorbent Diffuse Microenvironment Using Operando Raman Spectroscopy

When designing a chemical process, the local balance of transport and kinetics, collectively referred to as the diffuse microenvironment, plays a critical role in performance but is difficult to directly observe. This work demonstrates a method of two-dimensional spatial chemical mapping of the diffuse microenvironment in the context of alkali metal hydroxide direct air capture of carbon dioxide using a custom operando gas-absorption flow cell along with confocal Raman spectroscopy. Notably, we observe the concentration boundary layer near the gas–liquid interface and elucidate the interplay of carbonate and bicarbonate ions within it while inferring local hydroxide depletion through continuum modeling. These first of their kind observations provide a technique to compare the performance of direct air capture solvents based on diffuse microenvironment dynamics while also providing metrics important for air contactor design such as boundary layer thickness. Overall, this work showcases a new experimental platform to study interfacial diffuse microenvironments in and outside of the field of direct air capture of carbon dioxide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mitigation of Failure Propagation in Li-Ion Batteries

Propagation of thermal events from one damaged cell in a battery module to adjacent cells is a safety concern. A team of researchers from Sandia National Laboratories (SNL) and the National Renewable Energy Laboratory (NREL) have developed a “safety-map” to evaluate propensity for failure propagation. The model results were used to evaluate passive thermal management designs for Li-ion battery modules.

25 ENERGY STORAGE↗
NASA NTRS1976

IBIS - A geographic information system based on digital image processing and image raster datatype

IBIS (Image Based Information System) is a geographic information system which makes use of digital image processing techniques to interface existing geocoded data sets and information management systems with thematic maps and remotely sensed imagery. The basic premise is that geocoded data sets can be referenced to a raster scan that is equivalent to a grid cell data set. The first applications (St. Tammany Parish, Louisiana, and Los Angeles County) have been restricted to the design of a land resource inventory and analysis system. It is thought that the algorithms and the hardware interfaces developed will be readily applicable to other Landsat imagery.

Bryant, N. A.↗
NASA NTRS1994

A computational approach to the relationship between radiation induced double strand breaks and translocations

A theoretical framework is presented which provides a quantitative analysis of radiation induced translocations between the ab1 oncogene on CH9q34 and a breakpoint cluster region, bcr, on CH 22q11. Such translocations are associated frequently with chronic myelogenous leukemia. The theory is based on the assumption that incorrect or unfaithful rejoining of initial double strand breaks produced concurrently within the 200 kbp intron region upstream of the second abl exon, and the 16.5 kbp region between bcr exon 2 and exon 6 interact with each other, resulting in a fusion gene. for an x-ray dose of 100 Gy, there is good agreement between the theoretical estimate and the one available experimental result. The theory has been extended to provide dose response curves for these types of translocations. These curves are quadratic at low doses and become linear at high doses.

NASA Discipline Radiation Health↗