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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structure of an RNA G-quadruplex from the West Nile virus genome

Potential G-quadruplex sites have been identified in the genomes of DNA and RNA viruses and proposed as regulatory elements. The genus Orthoflavivirus contains arthropod-transmitted, positive-sense, single-stranded RNA viruses that cause significant human disease globally. Computational studies have identified multiple potential G-quadruplex sites that are conserved across members of this genus. Subsequent biophysical studies established that some G-quadruplexes predicted in Zika and tickborne encephalitis virus genomes can form and known quadruplex binders reduced viral yields from cells infected with these viruses. The susceptibility of RNA to degradation and the variability of loop regions have made structure determination challenging. Despite these difficulties, we report a high-resolution structure of the NS5-B quadruplex from the West Nile virus genome. Analysis reveals two stacked tetrads that are further stabilized by a stacked triad and transient noncanonical base pairing. This structure expands the landscape of solved RNA quadruplex structures and demonstrates the diversity and complexity of biological quadruplexes. We anticipate that the availability of this structure will assist in solving further viral RNA quadruplexes and provides a model for a conserved antiviral target in Orthoflavivirus genomes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Photoactivation Transition State and Dynamical Response of the Orange Carotenoid Protein

The orange carotenoid protein (OCP) regulates light harvesting in cyanobacteria by acting as a photoreceptor in its resting form, OCP O , and by effecting the quenching of bilin excitons upon binding to the core of the phycobilisome in its photoactivated red form, OCP R . We show herein using fluorescence anisotropy measurements and the action spectra for the rate constants of the two light-driven steps in the mechanism that the photoactivation of the OCP from Synechocystis sp. PCC 6803 is triggered by excited-state motions of the canthaxanthin chromophore that yield a twisted and bent conformation. Well-tempered metadynamics simulations reveal that a bicycle-pedal configuration, due to twisting of the two adjacent C=C bonds at the C13−C14 and C15−C15′ positions in the center of canthaxanthin’s π-conjugated isoprenoid backbone, can be accommodated by the binding site in the OCP, with the energy of a captured photon required to cross the local activation energy barriers from the dark equilibrium structure. The bicycle-pedal configuration breaks the conserved hydrogen-bonding interactions between the carbonyl substituent of the β-ionone end ring of canthaxanthin and the adjacent W288 and Y201 residues in the C-terminal domain. The action spectra are modulated by the vibronic excitation prepared by absorption transitions to the S 2 state, indicating that the photoactivation reactions are triggered by the canthaxanthin chromophore well prior to vibrational equilibration. These findings show that an ultrafast structural response of the OCP protein to the excited-state motions of the canthaxanthin chromophore controls the photoactivation yield and the sensing of blue light.

Fluorescence↗
DOE OSTI2024

An Experimental Setup for Mechanical Vibration Analysis Using VLC

This study explores the potential applications across various domains, including earthquake detection and warning systems, where the system’s sensitivity to ground vibrations can contribute to early seismic event detection. Additionally, the study paves the way of developing applications of VLC/T in mechanical vibration and stability analysis of engines and platforms, offering insights into structural integrity and performance optimization. These multifaceted applications underscore the adaptability and potential of VLC/T systems in diverse fields, heralding advancements in sensing, communication, and security technologies. To achieve this, in this study, Peak to Average Power Ratio (PAPR) is proposed to represent the impact of mechanical shocks and vibrations generated by several weights dropped onto the platform with which the receiver is fixed. Even though non-contact measurement methodology is preferred for various reasons, the proposed measurement campaign obtains the data in contact form; however, the system and signal model proposed in this study could easily be extended into non-contact form. Considering the fact that the proposed measurement campaign employs off-the-shelf products, it is cost-effective and very scalable.

Yilmaz, Ahmet Mucahit↗
DOE OSTI2024

Unique optical excitations in topological insulators (Final Technical Report)

The overall objective of this research is to understand how light interacts with topological insulator (TI) films and layered structures. Unlike normal materials, the electrons in TI films are trapped at the top and bottom surfaces of the film. These electrons have unusual properties, including low mass and high velocity. Light shining on these trapped electrons will excite electron density waves, called plasmons, which inherit the unusual properties of the electrons. This project aims to understand how these plasmons interact with each other and how the plasmon properties change as the film dimensions change. By controlling the physical properties of the films, the optical response of the film can also be controlled. In addition to single TI films, the project will also investigate the properties of stacks of TI films layered with normal insulating films. Stacking these materials results in multiple layers of trapped electrons whose plasmons can interact in ever more complex ways. After these interactions are understood, we can begin to engineer complex TI structures to obtain designer optical phenomena in the far-infrared and THz, wavelength ranges of interest for environmental monitoring and chemical sensing. This research directly addresses DOE Grand Challenges, including understanding how properties of matter emerge from complex electronic correlations and learning how to control these properties as well as the mission of the Basic Energy Sciences program to understand and control matter at the electronic/atomic level.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Towards exact finite temperature electronic structure in solids and molecules (Final Technical Report)

This report describes the University of Iowa portion of a project that is now continuing at Michigan State University. We are developing novel methods, algorithms, and software to enable simulations of molecules and materials at high temperature. This is a key challenge in chemistry and materials science. By refining an approach called Density Matrix Quantum Monte Carlo (DMQMC), we developed faster and more accurate ways to conduct these simulations. These advances will help us understand how temperature affects the behavior of electrons, chemical bonds, and phase transitions in solids and molecules. These breakthroughs are especially important for applications where light and heat drive chemical reactions, superconductivity, and materials used in energy and sensing. In addition, this project involved the development of the open-source HANDE-QMC software package, supporting the broader community in benchmarking and developing finite-temperature electronic structure methods.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Chemo-Mechanically Driven In Situ Hierarchical Structure Formation in Mixed Conductors (Final Technical Report)

This document is the Final Technical Report for the Early Career project DE-SC0018963. Essential materials for energy technologies tend to exhibit “hierarchical” functions – they perform multiple, inter-related tasks at different locations, across disparate length and time scales. To best support this heterogeneous function, there is a fundamental need to understand and direct formation of corresponding tailored hierarchical architectures. In particular, a wide variety of applications, from energy conversion and storage to sensing and gas separation, rely on oxide mixed ionic and electronic conductors (MIECs). These critical ceramic materials catalyze reactions at their surfaces and selectively transport both ionic and electronic species in the bulk. Ideally, MIECs should adopt hierarchical structures with 1) high surface areas, 2) surface compositions exhibiting high catalytic activity, and 3) microstructural connectivity in the direction needed for fast mass and charge transport. In practice, however, MIECs.

08 HYDROGEN↗
DOE OSTI2024

Molecular Origins of Near-Infrared Luminescence in Molybdenum and Tungsten Oxyhalide Perovskites

Materials with near-infrared (near-IR) luminescence are desirable for applications in communications and sensing, as well as biomedical diagnostics and imaging. The most used inorganic near-IR emitters rely on precise doping of host crystal structures with select rare-earth or transition metal ions. Recently, another class of materials with intrinsic near-IR emission has been reported. The compositions of these materials were initially described as vacancy-ordered halide double perovskites Cs 2 MoCl 6 and Cs 2 WCl 6 , but further investigation by some of us on the compound reported as Cs2WCl6 revealed an oxyhalide instead, with a composition Cs 2 WO x Cl 6–x , where 1 < x < 2. Here we demonstrate that the Mo compounds similarly possess the composition Cs 2 MoO x Cl 6–x or Cs 2 MoO x Br 6–x where 1 < x < 2. Preparing the pure halide appears harder for Mo than for W, and we have not succeeded in doing so. The distinctly different composition requires the coordination environment and oxidation state for the Mo and W centers to be reconsidered from what was assumed for the pure halides. In this work, we examine the mechanism for near-IR emission in these materials given their true structures and compositions. We demonstrate that the luminescence is due to the specific d-orbital splitting caused by the presence of oxygen in the distorted [MOX 5 ] 2– octahedra (X is Cl or Br). The fine structure in the emission spectra at low temperatures has been resolved and is attributed to vibronic coupling to the Mo–O and W–O bond stretches. Understanding the true structure and composition of these interesting materials, besides explaining the near-IR luminescence, suggests how this desirable emission can be realized and manipulated.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Achieving precise multiparameter measurements with distributed optical fiber sensor using wavelength diversity and deep neural networks

The development of advanced distributed optical fiber sensing systems that are capable of performing accurate and spatially resolved multiparameter measurements is of great interest to a wide range of scientific and industrial applications. Here, in this paper, we propose and experimentally demonstrate a wavelength diversity based advanced distributed optical fiber sensor system to accomplish multiparameter sensing while greatly enhancing measurement accuracy. A suite of deep neural network (DNN) algorithms are developed and verified for data denoising, rapid Brillouin frequency shift estimation, and vibration data event classification. As a proof-of-concept, we demonstrate the effectiveness of the proposed advanced wavelength diversity distributed fiber sensor system assisted by DNN for simultaneous, independent measurements of static strain, temperature, and acoustic vibrations over a 25 km long sensing fiber at 3 m spatial resolution. These results suggest the potential for an intelligent multiparameter monitoring system with enhanced performance in advanced structural health monitoring applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Deep Neural Network Assisted Distributed Strain and Temperature Fiber Sensor System for Natural Gas Pipeline Monitoring

Natural gas pipeline integrity monitoring is crucial to detect potential leaks, find structural issues, and prevent environmental damage. This article presents a system of natural gas pipeline monitoring that uses a specialized double Brillouin peak sensing fiber along with the Brillouin optical time domain analysis (BOTDAs) technique. The calibrated sensing fiber coefficients for strain and temperature are 41.8 kHz/ με and 0.9 MHz/°C for peak 1; and 47.2 kHz/ με , and 1.11 MHz/°C for peak 2, respectively. Initially, lab tests were performed by installing a short section of double Brillouin peak fiber (DBPF) on a 1-in steel pipe under pressure up to 1000 per square inch (psi) at elevated temperatures. Simultaneous distributed measurements of temperature and pressure-induced hoop strain were successfully measured. Considering the long processing speed to extract Brillouin frequency shift (BFS), we employ a novel probabilistic deep neural network (PDNN) framework for rapid BFS prediction. Additionally, using the Finite Element Method, the effects of the pipeline pressure on hoop strain were modeled and compared to the experimental hoop strain under the same set of pipeline conditions. Finally, an actual 4-in outer diameter steel natural gas pipeline was used for pilot-scale tests, where hoop strain was measured at various pressure levels. Leaks were simulated to demonstrate accurate pipeline integrity monitoring. At an internal pipe pressure of 1000 psi, hoop strain of approximately 300 με was observed, and the sensitivity was calculated as 0.28 με /psi. The results of this pilot-scale study demonstrated that the system is capable of performing distributed monitoring sufficient to detect pipeline pressure and the presence of leaks to ensure the safe operation of gas pipelines in the field.

03 NATURAL GAS↗
DOE OSTI2026

Advancing Porous Carbons: Understanding the Importance of Surface Chemistry for the Energy–Environment Nexus

This review intends, in a critical way, the comprehensive view of the importance of porous carbons surface chemistry for their applications in an energy− environment nexus. Surface chemistry is presented as a combination of functional heteroatom-containing groups, dopants, and structural defects. First, we briefly address carbon surface chemical environment and the methods of its modification and characterization, indicating their practical limitations. Then, the effects of surface chemistry on separation, catalysis, energy storage, sensing and microwave absorption are introduced. Besides a critical analysis of published findings on these topics, we also include our views on the advancement in the processes which rely on porous carbons surface chemistry, and identify strategic areas and directions that should deserve further attention. We focus on new findings and important original contributions to the field. Since the community of carbon researchers grows following the strategic application of these materials, the role of functional groups, dopants and structural defects in various cutting-edge applications is emphasized, showing the progress in the field and the evolution of findings. A clear determination of the effects of carbon surface is often a challenge since carbons porosity and the locations of specific bonds/sites/ defects in the carbon texture provide nanoconfinement effects.

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

Experimental Examination of Additively Manufactured Patterns on Structural Nuclear Materials for Digital Image Correlation Strain Measurements

Abstract Background There are a limited number of commercially available sensors for monitoring the deformation of materials in-situ during harsh environment applications, such as those found in the nuclear and aerospace industries. Such sensing devices, including weldable strain gauges, extensometers, and linear variable differential transformers, can be destructive to material surfaces being investigated and typically require relatively large surface areas to attach (> 10 mm in length). Digital image correlation (DIC) is a viable, non-contact alternative to in-situ strain deformation. However, it often requires implementing artificial patterns using splattering techniques, which are difficult to reproduce. Objective Additive manufacturing capabilities offer consistent patterns using programmable fabrication methods. Methods In this work, a variety of small-scale periodic patterns with different geometries were printed directly on structural nuclear materials (i.e., stainless steel and aluminum tensile specimens) using an aerosol jet printer (AJP). Unlike other additive manufacturing techniques, AJP offers the advantage of materials selection. DIC was used to track and correlate strain to alternative measurement methods during cyclic loading, and tensile tests (up to 1100 µɛ) at room temperature. Results The results confirmed AJP has better control of pattern parameters for small fields of view and facilitate the ability of DIC algorithms to adequately process patterns with periodicity. More specifically, the printed 100 μm spaced dot and 150 μm spaced line patterns provided accurate measurements with a maximum error of less than 2% and 4% on aluminum samples when compared to an extensometer and commercially available strain gauges. Conclusion Our results highlight a new pattern fabrication technique that is form factor friendly for digital image correlation in nuclear applications.

Novich, K. A. (ORCID:0000000204466022)↗
DOE OSTI2026

Magic Diamond: Covalent Bond Formation of Melamine and Other Amines on Nanodiamond Surfaces

High-temperature, high-pressure (HPHT) nanodiamond (ND) hosts nitrogen-vacancy (NV) centers, solid-state qubits that enable room-temperature quantum sensing by all-optical magnetometry, electrometry, and thermometry. However, the covalent surface functionalization of nanoscale diamond remains largely limited to carboxylate-based chemistries. Amine termination is particularly attractive because theoretical studies predict suppression of midgap states and extended electron-spin coherence times. Recently, chemical activation of alcohol-terminated NDs to alkyl bromides (ND-Br) using SOBr2 has enabled nucleophilic substitution through a carbocation intermediate, allowing formation of simple amine terminations. Here, we evaluate whether sterically demanding amines can form covalent diamond−nitrogen bonds on ND-Br surfaces. ND-Br was reacted with branched, linear, and cyclic amines, including polyethylenimine, diethylenetriamine, and melamine. X-ray spectroscopies were used to confirm successful and to probe the resulting electronic structure at the diamond−amine interface. These results expand the chemical toolbox for tuning diamond surface dipoles and electron affinity, providing new pathways for engineering nanodiamond surfaces for quantum sensing and photocatalysis applications.

Amines↗
DOE OSTI2024

Size-Resolved Shape Evolution in Inorganic Nanocrystals Captured via High-Throughput Deep Learning-Driven Statistical Characterization

Precise size and shape control in nanocrystal synthesis is essential for utilizing nanocrystals in various industrial applications, such as catalysis, sensing, and energy conversion. However, traditional ensemble measurements often overlook the subtle size and shape distributions of individual nanocrystals, hindering the establishment of robust structure–property relationships. In this study, we uncover intricate shape evolutions and growth mechanisms in Co 3 O 4 nanocrystal synthesis at a subnanometer scale, enabled by deep-learning-assisted statistical characterization. By first controlling synthetic parameters such as cobalt precursor concentration and water amount then using high resolution electron microscopy imaging to identify the geometric features of individual nanocrystals, this study provides insights into the interplay between synthesis conditions and the sizedependent shape evolution in colloidal nanocrystals. Utilizing population-wide imaging data encompassing over 441,067 nanocrystals, we analyze their characteristics and elucidate previously unobserved size-resolved shape evolution. This high-throughput statistical analysis is essential for representing the entire population accurately and enables the study of the size dependency of growth regimes in shaping nanocrystals. Our findings provide experimental quantification of the growth regime transition based on the size of the crystals, specifically (i) for faceting and (ii) from thermodynamic to kinetic, as evidenced by transitions from convex to concave polyhedral crystals. Additionally, we introduce the concept of an “onset radius,” which describes the critical size thresholds at which these transitions occur. This discovery has implications beyond achieving nanocrystals with desired morphology; it enables finely tuned correlation between geometry and material properties, advancing the field of colloidal nanocrystal synthesis and its applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Experimental neutrino physics in a nuclear landscape

There are profound connections between neutrino physics and nuclear experiments. Exceptionally precise measurements of single and double beta-decay spectra illuminate the scale and nature of neutrino mass and may finally answer the question of whether neutrinos are their own anti-matter counterparts. Neutrino–nucleus scattering underpins oscillation experiments and probes nuclear structure, neutrinos offer a rare vantage point into collapsing stars and nuclear fission reactors and techniques pioneered in neutrino nuclear physics experiments are advancing quantum sensing technologies. In this article, we review current and planned efforts at the intersection of neutrino and nuclear experiments. This article is part of the theme issue ‘The liminal position of Nuclear Physics: from hadrons to neutron stars’.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Quantum Sensing in Micro-Architected Scaffolds

Quantum sensing with nitrogen-vacancy centers in diamond has emerged as a powerful tool for measuring diverse physical parameters, yet the versatility of these measurement approaches is often limited by the achievable layout and dimensionality of bulk-crystal platforms. Here, in this study, we demonstrate a versatile approach to creating designer quantum sensors by surface-functionalizing multiphoton lithography microstructures with NV-containing nanodiamonds. We showcase this capability by fabricating a 150 μm × 150 μm × 150 μm triply periodic minimal surface gyroid structure with millions of attached nanodiamonds. We demonstrate a means to volumetrically image these structures using a refractive index matching confocal imaging technique and extract ODMR spectra from 1.86 μm × 1.86 μm areas of highly concentrated nanodiamonds across a cross-section of the gyroid. Furthermore, the high density of sensing elements enables ensemble temperature measurements with a sensitivity of 0.548 ± 0.084 K/√Hz at 5 mW excitation power. This approach to creating quantum-enabled microarchitectures opens new possibilities for multimodal sensing in complex three-dimensional environments.

Materials science↗
DOE OSTI2025

Decay spectroscopy of an isomeric state in 251 Md

Superheavy elements ( Z ≥ 104) owe their existence to quantum shell effects which stabilize them against fission. Experimental studies of their structure are challenging, and only recently has direct information begun to emerge. Meanwhile, the comparative ease of producing the transfermium nuclei offers an alternative approach. These nuclei are well-deformed ( β 2 ≈ 0.28) owing to the existence of deformed gaps in the single particle spectrum near Z = 100 and N = 152. Because of this, the proton orbitals near the Fermi surface in this region are expected to originate from the spherical sub shells which define the shell gaps near Z = 114. In this sense, the transfermium nuclei act as a testing ground for theoretical models used to describe the superheavy region. Deformed odd-mass nuclei are of particular interest since they can provide direct insight into the single particle structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Scanning electrochemical probe microscopy investigation of two-dimensional materials

Research interests in two-dimensional (2D) materials have seen exponential growth owing to their unique and fascinating properties. The highly exposed lattice planes coupled with tunable electronic states of 2D materials have created manifold opportunities in the design of new platforms for energy conversion and sensing applications. Still, challenges in understanding the electrochemical (EC) characteristics of these materials arise from the complexity of both intrinsic and extrinsic heterogeneities that can obscure structure–activity correlations. Scanning EC probe microscopic investigations offer unique benefits in disclosing local EC reactivities at the nanoscale level that are otherwise inaccessible with macroscale methods. This review summarizes recent progress in applying techniques of scanning EC microscopy (SECM) and scanning EC cell microscopy (SECCM) to obtain distinctive insights into the fundamentals of 2D electrodes. We showcase the capabilities of EC microscopies in addressing the roles of defects, thickness, environments, strain, phase, stacking, and many other aspects in the heterogeneous electron transfer, ion transport, electrocatalysis, and photoelectrochemistry of representative 2D materials and their derivatives. Perspectives for the advantages, challenges, and future opportunities of scanning EC probe microscopy investigation of 2D structures are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

An Operations and Maintenance Roadmap for U.S. Offshore Wind: Enabling a Cost-Effective and Sustainable U.S. Offshore Wind Energy Industry Through Innovative Operations and Maintenance

The United States is currently targeting 30GW of offshore wind to be installed by 2030, and 150GW by 2050. Even considering future turbine sizes, this represents thousands of new turbines installed in a diverse set of environments, each with their unique design, installation, and maintenance challenges. While much can be learned from European and Asian experience with offshore wind over the past two decades, it is important to understand the unique circumstances of the U.S. This document explores operations and maintenance of offshore wind energy, specific to the U.S. and attempts to lay out a roadmap for needed activities to ensure reliability of future installations. The roadmap was informed through dozens of interviews with a wide cross-section of the industry, including representatives from OEMs, owner/operators, service companies, certification agencies, service providers, and researchers. The roadmap first describes the problem by component - blades, drivetrain and nacelle, structures and foundations, and electrical systems - through a look at current practices and opportunities for improvement in the areas of Failure Mode Analysis and Mitigation; Monitoring, Sensing, and Inspection; and Maintenance Execution. Crosscutting areas of Digitalization, Robotics and Automation, Prognostics and Health Management and O&M Optimization, Experimentation and Demonstration, Standardization, and Design Optimization Considering Reliability and O&M are then discussed. Finally, the roadmap summarizes all of these topics with recommendations for short (1-3 years), medium (4-7 years), and long term (8-12 years) activities, with a description of needed public and private sector contributions.

17 WIND ENERGY↗