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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Synthase-Selective Exploration of a Tunicate Microbiome by Activity-Guided Single-Cell Genomics

While thousands of environmental metagenomes have been mined for the presence of novel biosynthetic gene clusters, such computational predictions do not provide evidence of their in vivo biosynthetic functionality. Using fluorescent in situ enzyme assay targeting carrier proteins common to polyketide (PKS) and nonribosomal peptide synthetases (NRPS), we applied fluorescence-activated cell sorting to tunicate microbiome to enrich for microbes with active secondary metabolic capabilities. Single-cell genomics uncovered the genetic basis for a wide biosynthetic diversity in the enzyme-active cells and revealed a member of marine Oceanospirillales harboring a novel NRPS gene cluster with high similarity to phylogenetically distant marine and terrestrial bacteria. Interestingly, this synthase belongs to a larger class of siderophore biosynthetic gene clusters commonly associated with pestilence and disease. Furthermore, this demonstrates activity-guided single-cell genomics as a tool to guide novel biosynthetic discovery.

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

Modeling Seismic Recordings of High-Frequency Guided Infrasound on Mars

NASA's Interior Exploration using Seismic Investigations, Geodesy and Heat Transport (InSight) mission records several high-frequency (>0.5 Hz) dispersive seismic signals on Mars. These signals are due to the acoustic-to-seismic coupling of infrasound generated by the entry and impact of meteorites. This dispersion property is due to infrasound propagating in a structured atmosphere, and we refer to this dispersive infrasound as guided infrasound. We propose to model the propagation of guided infrasound and the seismic coupling to the ground analytically; we use a 1D layered atmosphere on a three-layer solid subsurface medium. The synthetic ground movements fit the observed dispersive seismic signals well and the fitting indicates that the regolith beneath InSight is about 40-m in thickness. We also examine and validate the previously-published subsurface models derived from InSight ambient seismic vibration data.

58 GEOSCIENCES↗
DOE OSTI2017

Retroelement-guided protein diversification abounds in vast lineages of Bacteria and Archaea

Major radiations of enigmatic Bacteria and Archaea with large inventories of uncharacterized proteins are a striking feature of the Tree of Life. The processes that led to functional diversity in these lineages, which may contribute to a host-dependent lifestyle, are poorly understood. Here, we show that diversity-generating retroelements (DGRs), which guide site-specific protein hypervariability, are prominent features of genomically reduced organisms from the bacterial candidate phyla radiation (CPR) and as yet uncultivated phyla belonging to the DPANN (Diapherotrites, Parvarchaeota, Aenigmarchaeota, Nanoarchaeota and Nanohaloarchaea) archaeal superphylum. From reconstructed genomes we have defined monophyletic bacterial and archaeal DGR lineages that expand the known DGR range by 120% and reveal a history of horizontal retroelement transfer. Retroelement-guided diversification is further shown to be active in current CPR and DPANN populations, with an assortment of protein targets potentially involved in attachment, defence and regulation. Based on observations of DGR abundance, function and evolutionary history, we find that targeted protein diversification is a pronounced trait of CPR and DPANN phyla compared to other bacterial and archaeal phyla. In conclusion, this diversification mechanism may provide CPR and DPANN organisms with a versatile tool that could be used for adaptation to a dynamic, host-dependent existence.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Unique nucleotide sequence-guided assembly of repetitive DNA parts for synthetic biology applications

Recombination-based DNA construction methods, such as Gibson assembly, have made it possible to easily and simultaneously assemble multiple DNA parts, and they hold promise for the development and optimization of metabolic pathways and functional genetic circuits. Over time, however, these pathways and circuits have become more complex, and the increasing need for standardization and insulation of genetic parts has resulted in sequence redundancies-for example, repeated terminator and insulator sequences-that complicate recombination-based assembly. We and others have recently developed DNA assembly methods, which we refer to collectively as unique nucleotide sequence (UNS)-guided assembly, in which individual DNA parts are flanked with UNSs to facilitate the ordered, recombination-based assembly of repetitive sequences. Here we present a detailed protocol for UNS-guided assembly that enables researchers to convert multiple DNA parts into sequenced, correctly assembled constructs, or into high-quality combinatorial libraries in only 2-3 d. If the DNA parts must be generated from scratch, an additional 2-5 d are necessary. This protocol requires no specialized equipment and can easily be implemented by a student with experience in basic cloning techniques.

Torella, JP↗
DOE OSTI2025

Viral delivery of an RNA-guided genome editor for transgene-free germline editing in Arabidopsis

Genome editing is transforming plant biology by enabling precise DNA modifications. However, delivery of editing systems into plants remains challenging, often requiring slow, genotype-specific methods such as tissue culture or transformation1. Plant viruses, which naturally infect and spread to most tissues, present a promising delivery system for editing reagents. However, many viruses have limited cargo capacities, restricting their ability to carry large CRISPR-Cas systems. Here we engineered tobacco rattle virus (TRV) to carry the compact RNA-guided TnpB enzyme ISYmu1 and its guide RNA. This innovation allowed transgene-free editing of Arabidopsis thaliana in a single step, with edits inherited in the subsequent generation. By overcoming traditional reagent delivery barriers, this approach offers a novel platform for genome editing, which can greatly accelerate plant biotechnology and basic research.

Weiss, Trevor↗
DOE OSTI2022

Three-dimensional structure-guided evolution of a ribosome with tethered subunits

We report RNA-based macromolecular machines, such as the ribosome, have functional parts reliant on structural interactions spanning sequence-distant regions. These features limit evolutionary exploration of mutant libraries and confound three-dimensional structure-guided design. To address these challenges, we describe Evolink (evolution and linkage), a method that enables high-throughput evolution of sequence-distant regions in large macromolecular machines, and library design guided by computational RNA modeling to enable exploration of structurally stable designs. Using Evolink, we evolved a tethered ribosome with a 58% increased activity in orthogonal protein translation and a 97% improvement in doubling times in SQ171 cells compared to a previously developed tethered ribosome, and reveal new permissible sequences in a pair of ribosomal helices with previously explored biological function. The Evolink approach may enable enhanced engineering of macromolecular machines for new and improved functions for synthetic biology.

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

Guiding the choice of informatics software and tools for lipidomics research applications

Progress in mass spectrometry lipidomics has led to a rapid proliferation of studies across biology and biomedicine. These generate extremely large raw datasets requiring sophisticated solutions to support automated data processing. To address this, numerous software tools have been developed and tailored for specific tasks. However, for researchers, deciding which approach best suits their application relies on ad hoc testing, which is inefficient and time consuming. Here we first review the data processing pipeline, summarizing the scope of available tools. Next, to support researchers, LIPID MAPS provides an interactive online portal listing open-access tools with a graphical user interface. This guides users towards appropriate solutions within major areas in data processing, including (1) lipid-oriented databases, (2) mass spectrometry data repositories, (3) analysis of targeted lipidomics datasets, (4) lipid identification and (5) quantification from untargeted lipidomics datasets, (6) statistical analysis and visualization, and (7) data integration solutions. Detailed descriptions of functions and requirements are provided to guide customized data analysis workflows.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Integrated fluorescence light microscopy-guided cryo-focused ion beam-milling for in situ montage cryo-ET

Cryogenic-electron tomography (cryo-ET) permits the in situ visualization of biological macromolecules at the molecular level. Owing to the variable thickness of cells, tissues and organisms, frozen specimens may need to be thinned by cryo-focused ion beam (FIB) milling to produce thin (<500 nm) cryo-lamellae suitable for cryo-ET. Locating regions of interest remains a challenge because untargeted milling can lead to inadvertent ablation and removal of regions of interest. Correlative light and electron microscopy, combined with cryo-FIB milling, can guide the identification of labeled targets in the cellular milieu. Multiple transfers between cryo-imaging instruments, cumbersome correlation algorithms, limited accuracy and low throughput have hindered the routine adoption of cryo-FIB milling within a multimodal correlative workflow for in situ structural biology. Here, in this study, we present a workflow for 3D correlative cryo-fluorescence light microscopy-FIB-ET that streamlines fluorescence light microscopy-guided FIB milling, improving throughput while preserving both structural and contextual information. The complete integration of hardware and software described here minimizes sample contamination from cross-platform exchanges and greatly enhances the efficiency of 3D targeting in cryo-milling. We then describe procedures for implementing montage parallel array cryo-ET (MPACT), which can be easily adapted to any modern life-science transmission electron microscope. MPACT supports high-throughput cryo-ET acquisitions (10 tilt series in 1.5 h) for structure determination and comprehensive contextual understanding of macromolecules within their native surroundings. A complete session from sample preparation to MPACT data processing takes 5−7 d for an individual experienced in both cryo-EM and cryo-FIB milling.

Yang, Jie E. [Univ. of Wisconsin, Madison, WI (Uni↗
DOE OSTI2017

Identifying Defects with Guided Algorithms in Bragg Coherent Diffractive Imaging

In this study, crystallographic defects such as dislocations can significantly alter material properties and functionality. However, imaging these imperfections during operation remains challenging due to the short length scales involved and the reactive environments of interest. Bragg coherent diffractive imaging (BCDI) has emerged as a powerful tool capable of identifying dislocations, twin domains, and other defects in 3D detail with nanometer spatial resolution within nanocrystals and grains in reactive environments. However, BCDI relies on phase retrieval algorithms that can fail to accurately reconstruct the defect network. Here, we use numerical simulations to explore different guided phase retrieval algorithms for imaging defective crystals using BCDI. We explore different defect types, defect densities, Bragg peaks, and guided algorithm fitness metrics as a function of signal-to-noise ratio. Based on these results, we offer a general prescription for phasing of defective crystals with no a prior knowledge.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mutually guided light and particle beam propagation

The polarizability of atoms and molecules gives rise to optical forces that trap particles and a refractive index that guides light beams, potentially leading to a self-guided laser and particle beam propagation. In this paper, the mutual interactions between an expanding particle beam and a diffracting light beam are investigated using an axisymmetric particle-light coupled simulation. The nonlinear coupling between particles and photons is dependent on the particle beam radius, particle density, particle velocity and temperature, polarizability, light beam waist, light frequency (with respect to the resonance frequency), and light intensity. The computational results show that the maximum propagation distance is achieved when the waveguiding effect is optimized to single-mode operation. The application of the coupled beam propagation as a space propulsion system is discussed.

42 ENGINEERING↗
DOE OSTI2016

Formation mechanism of guided resonances and bound states in the continuum in photonic crystal slabs

We develop a formalism, based on the mode expansion method, to describe the guided resonances and bound states in the continuum (BICs) in photonic crystal slabs with one-dimensional periodicity. This approach provides analytic insights to the formation mechanisms of these states: the guided resonances arise from the transverse Fabry–Pérot condition, and the divergence of the resonance lifetimes at the BICs is explained by a destructive interference of radiation from different propagating components inside the slab. As a result, we show BICs at the center and on the edge of the Brillouin zone protected by symmetry, BICs at generic wave vectors not protected by symmetry, and the annihilation of BICs at low-symmetry wave vectors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

SAXS-guided unbiased coarse-grained Monte Carlo simulation for identification of self-assembly nanostructures and dimensions

Recent studies have shown that solvated amphiphiles can form nanostructured self-assemblies called dynamic binary complexes (DBCs) in the presence of ions. Since the nanostructures of DBCs are directly related to their viscoelastic properties, it is important to understand how the nanostructures change under different solution conditions. However, it is challenging to obtain a three-dimensional molecular description of these nanostructures by utilizing conventional experimental characterization techniques or thermodynamic models. To this end, we combined the structural data from small angle X-ray scattering (SAXS) experiments and thermodynamic knowledge from coarse-grained Monte Carlo (CGMC) simulations to identify the detailed three-dimensional nanostructure of DBCs. Specifically, unbiased CGMC simulations are performed with SAXS-guided initial conditions, which aids us to sample accurate nanostructures in a computationally efficient fashion. As a result, an elliptical bilayer nanostructure is obtained as the most probable nanostructure of DBCs whose dimensions are validated by scanning electron microscope (SEM) images. Then, utilizing the obtained molecular model of DBCs, here we could also explain the pH tunability of the system. Overall, our results from SAXS-guided unbiased CGMC simulations highlight that using potential energy combined with SAXS data, we can distinguish otherwise degenerate nanostructures resulting from the inherent ambiguity of SAXS patterns.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing generative molecular design via uncertainty-guided fine-tuning of variational autoencoders

In recent years, deep generative models have been successfully applied to various molecular design tasks, particularly in the life and materials sciences. One critical challenge for pre-trained generative molecular design (GMD) models is to fine-tune them to be better suited for downstream design tasks that aim at optimizing specific molecular properties. However, redesigning and training an existing effective generative model from scratch for each new design task are impractical. Furthermore, the black-box nature of typical downstream tasks that involve property prediction makes it nontrivial to optimize the generative model in a task-specific manner. In this work, we propose an uncertainty-guided fine-tuning strategy that can effectively enhance a pre-trained variational autoencoder (VAE) for GMD through performance feedback in an active learning setting. The strategy begins by quantifying the model uncertainty of the generative model using an efficient active subspace-based UQ (uncertainty quantification) scheme. Next, the decoder diversity within the characterized model uncertainty class is explored to expand the viable space of molecular generation. The low-dimensionality of the active subspace makes this exploration tractable using a black-box optimization scheme, which in turn enables us to identify and leverage a diverse set of high-performing models to generate enhanced molecules. Empirical results across six target molecular properties using multiple VAE-based generative models demonstrate that our uncertainty-guided fine-tuning strategy consistently leads to improved models that outperform the original pre-trained models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Phase space structure of the electron diffusion region in reconnection with weak guide fields

Kinetic simulations of magnetic reconnection provide detailed information about the electric and magnetic structure throughout the simulation domain, as well as high resolution profiles of the essential fluid parameters including the electron and ion densities, flows, and pressure tensors. However, the electron distribution function, f(v), within the electron diffusion region becomes highly structured in the three dimensional velocity space and is not well resolved by the data available from the particle-in-cell (PIC) simulations. Here, we reconstruct the electron distribution function within the diffusion region at enhanced resolution. This is achieved by tracing electron orbits in the fields taken from PIC simulations back to the inflow region where an analytic form of the magnetized electron distribution is known. For antiparallel reconnection, the analysis reveals the highly structured nature of f(v), with striations corresponding to the number of times electrons have been reflected within the reconnection current layer, and exposes the origin of gradients in the electron pressure tensor important for momentum balance. The structure of the reconnection region is strongly tied to the pressure anisotropy that develops in the electrons upstream of the reconnection region. The addition of a guide field changes the nature of the electron distributions, and the differences are accounted for by studying the motion of single particles in the field geometry. Finally, the geometry of small guide field reconnection is shown to be highly sensitive to the ion/electron mass ratio applied in the simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

1-D profiling using highly dispersive guided waves

Corrosion is one of the industries major issues regarding the integrity of assets. Currently, inspections are conducted at regular intervals to ensure a sufficient integrity level of these assets. Cost reduction while maintaining a high level of reliability and safety of installations is a major challenge. There are many situations where the actual defect location is not accessible, e.g., a pipe support or a partially buried pipe. Guided wave tomography has been developed to reconstruct the wall thickness of steel pipes. In case of bottom of the line corrosion, i.e., a single corrosion pit, a simpler approach may be followed. Data is collected in a pitch-catch configuration at the 12 o'clock position using highly dispersive guided waves. After dispersion correction the data collapses to a short pulse, any residual dispersion indicates wall loss. The phase spectrum is used to invert for the wall thickness profile in the circumferential direction, assuming a Gaussian defect profile. The approach is evaluated on numerically simulated and on measured data. The method is intended for rapid, semi-quantitative screening of pipes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Lamb mode selection for accurate wall loss estimation via guided wave tomography

Guided wave tomography offers a method to accurately quantify wall thickness losses in pipes and vessels caused by corrosion. This is achieved using ultrasonic waves transmitted over distances of approximately 1–2m, which are measured by an array of transducers and then used to reconstruct a map of wall thickness throughout the inspected region. To achieve accurate estimations of remnant wall thickness, it is vital that a suitable Lamb mode is chosen. This paper presents a detailed evaluation of the fundamental modes, S{sub 0} and A{sub 0}, which are of primary interest in guided wave tomography thickness estimates since the higher order modes do not exist at all thicknesses, to compare their performance using both numerical and experimental data while considering a range of challenging phenomena. The sensitivity of A{sub 0} to thickness variations was shown to be superior to S{sub 0}, however, the attenuation from A{sub 0} when a liquid loading was present was much higher than S{sub 0}. A{sub 0} was less sensitive to the presence of coatings on the surface of than S{sub 0}.

42 ENGINEERING↗
DOE OSTI2014

Recent developments in guided wave travel time tomography

The concept of predictive maintenance using permanent sensors that monitor the integrity of an installation is an interesting addition to the current method of periodic inspections. Guided wave tomography had been developed to create a map of the wall thickness using the travel times of guided waves. It can be used for both monitoring and for inspection of pipe-segments that are difficult to access, for instance at the location of pipe-supports. An important outcome of the tomography is the minimum remaining wall thickness, as this is critical in the scheduling of a replacement of the pipe-segment. In order to improve the sizing accuracy we have improved the tomography scheme. A number of major improvements have been realized allowing to extend the application envelope to pipes with a larger wall thickness and to larger distances between the transducer rings. Simulation results indicate that the sizing accuracy has improved and that is now possible to have a spacing of 8 meter between the source-ring and the receiver-ring. Additionally a reduction of the number of sensors required might be possible as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Guided wave radiation from a point source in the proximity of a pipe bend

Throughout the oil and gas industry corrosion and erosion damage monitoring play a central role in managing asset integrity. Recently, the use of guided wave technology in conjunction with tomography techniques has provided the possibility of obtaining point-by-point maps of wall thickness loss over the entire volume of a pipeline section between two ring arrays of ultrasonic transducers. However, current research has focused on straight pipes while little work has been done on pipe bends which are also the most susceptible to developing damage. Tomography of the bend is challenging due to the complexity and computational cost of the 3-D elastic model required to accurately describe guided wave propagation. To overcome this limitation, we introduce a 2-D anisotropic inhomogeneous acoustic model which represents a generalization of the conventional unwrapping used for straight pipes. The shortest-path ray-tracing method is then applied to the 2-D model to compute ray paths and predict the arrival times of the fundamental flexural mode, A0, excited by a point source on the straight section of pipe entering the bend and detected on the opposite side. Good agreement is found between predictions and experiments performed on an 8” diameter (D) pipe with 1.5 D bend radius. The 2-D model also reveals the existence of an acoustic lensing effect which leads to a focusing phenomenon also confirmed by the experiments. The computational efficiency of the 2-D model makes it ideally suited for tomography algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗