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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Unidirectional luminescence from InGaN/GaN quantum-well metasurfaces

III–nitride light-emitting diodes (LEDs) are the backbone of ubiquitous lighting and display applications. Imparting directional emission is an essential requirement for many LED implementations. Although optical packaging, nanopatterning and surface roughening4 techniques can enhance LED extraction, directing the emitted light requires bulky optical components. Optical metasurfaces provide precise control over transmitted and reflected waveforms, suggesting a new route for directing light emission. However, it is difficult to adapt metasurface concepts for incoherent light emission, due to the lack of a phase-locking incident wave. Here, we demonstrate a metasurface-based design of InGaN/GaN quantum-well structures that generate narrow, unidirectional transmission and emission lobes at arbitrary engineered angles. We further demonstrate 7-fold and 100-fold enhancements of total and air-coupled external quantum efficiencies, respectively. The results present a new strategy for exploiting metasurface functionality in light-emitting devices.

inorganic LEDs↗
DOE OSTI2025

A compendium of human gene functions derived from evolutionary modelling

A comprehensive, computable representation of the functional repertoire of all macromolecules encoded within the human genome is a foundational resource for biology and biomedical research. The Gene Ontology Consortium has been working towards this goal by generating a structured body of information about gene functions, which now includes experimental findings reported in more than 175,000 publications for human genes and genes in experimentally tractable model organisms 1,2 . Here, we describe the results of a large, international effort to integrate all of these findings to create a representation of human gene functions that is as complete and accurate as possible. Specifically, we apply an expert-curated, explicit evolutionary modelling approach to all human protein-coding genes. This approach integrates available experimental information across families of related genes into models that reconstruct the gain and loss of functional characteristics over evolutionary time. The models and the resulting set of 68,667 integrated gene functions cover approximately 82% of human protein-coding genes. The functional repertoire reveals a marked preponderance of molecular regulatory functions, and the models provide insights into the evolutionary origins of human gene functions. We show that our set of descriptions of functions can improve the widely used genomic technique of Gene Ontology enrichment analysis. The experimental evidence for each functional characteristic is recorded, thereby enabling the scientific community to help review and improve the resource, which we have made publicly available.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Depleted uranium hexafluoride (UF 6 ), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the mechanism is poorly understood. Here we compare several potential initiation steps at a consistent level of theory, generating underlying structures and vibrational modes using hybrid density functional theory (DFT) and computing relative energies of stationary points with double-hybrid (DH) DFT. A benchmark comparison is performed to assess the quality of DH-DFT data using reference energy differences obtained using a complete-basis-limit coupled-cluster (CC) composite method. The associated large-basis CC computations were enabled by a new general-purpose pseudopotential capability implemented as part of this work. Dispersion-corrected parameter-free DH-DFT methods, namely PBE0-DH-D3(BJ) and PBE-QIDH-D3(BJ), provided mean unsigned errors within chemical accuracy (1 kcal mol -1 ) for a set of barrier heights corresponding to the most energetically favorable initiation steps. The hydrolysis mechanism is found to proceed via intermolecular hydrogen transfer within van der Waals complexes involving UF 6 , UF 5 OH, and UOF 4 , in agreement with previous studies, followed by the formation of a previously unappreciated dihydroxide intermediate, UF 4 (OH) 2 . The dihydroxide is predicted to form under both kinetic and thermodynamic control, and, unlike the alternate pathway leading to the UO 2 F 2 monomer, its reaction energy is exothermic, in agreement with observation. Finally, harmonic and anharmonic vibrational simulations are performed to reinterpret literature infrared spectroscopy in light of this newly identified species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Elucidating the mechanisms of enhanced lignin bioconversion by an alkali sterilization strategy

Biological lignin valorization represents an emerging green approach to upgrade lignin for sustainable and economic biorefineries. However, lignin generally exhibits poor water solubility and inhomogeneous distribution in an aqueous medium, significantly limiting its bioconversion efficiency. Herein, we develop a novel alkali sterilization strategy to effectively enhance the dispersion and fermentation performance of lignin substrates. The colloidal particle size and molecular structure variations of lignin during the sterilization were thoroughly investigated to reveal the mechanisms of enhanced fermentation performance. Results showed that alkali sterilization achieved a completely aseptic effect when mixing lignin medium at an initial pH of 12.7 for 24 h. Dynamic light scattering (DLS) analysis demonstrated that the hydrodynamic volume of colloidal lignin particles decreased by 96.3% by alkali sterilization compared with the conventional thermal sterilization. Moreover, lignin characterizations by nuclear magnetic resonance (NMR) spectroscopy and gel permeation chromatography (GPC) suggested that alkali sterilization modified the lignin molecular structure by generating 50% more hydrophilic carboxyl groups, reducing the weight-average molecular weight (M w ) by 23.0%, and narrowing the molar-mass dispersity (D M ) by 23.8%. The generation of lignin substrates with more uniform distribution and lower molecular weight improved Rhodococcus opacus PD630 cell growth and metabolism. Microbial cell amount, lignin degradation, and lipid production in alkali sterilized medium increased by 309%, 30.3%, and 48.3%, respectively, compared to those in thermally sterilized medium. These results clearly demonstrated that alkali sterilization dramatically improved the lignin bioconversion performance. Furthermore, this work presents a facile and effective sterilization strategy to overcome inhomogeneous lignin distribution in aqueous fermentation media, showing great potentials as a platform technique for promoting biological lignin valorization.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Coupled Multiphysics Simulations of Heat Pipe Microreactors Using DireWolf

DireWolf is a multiphysics software driver application designed to simulate heat pipe–cooled nuclear microreactors. Developed under the U.S. Department of Energy, Office of Nuclear Energy Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the DireWolf software application’s objective is to provide the nuclear community with a design and safety analysis simulation capability. Based upon the NEAMS program Multiphysics Object-Oriented Simulation Environment (MOOSE) computational framework, DireWolf tightly couples nuclear microreactor physics, reactor physics, radiation transport, nuclear fuel performance, heat pipe thermal hydraulics, power generation, and structural mechanics to resolve the interdependent nonlinearities. DireWolf is capable of simulating both steady and transient normal reactor operation and several postulated failure scenarios. We will present the fundamental physics of heat pipe–cooled nuclear microreactors and the MOOSE-based software employed in DireWolf. Both steady and transient results for coupled reactor physics, radiation transport, and nuclear fuel performance are demonstrated.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160

HVEM is a TNF (tumor necrosis factor) receptor contributing to a broad range of immune functions involving diverse cell types. It interacts with a TNF ligand, LIGHT, and immunoglobulin (Ig) superfamily members BTLA and CD160. Assessing the functional impact of HVEM binding to specific ligands in different settings has been complicated by the multiple interactions of HVEM and HVEM binding partners. To dissect the molecular basis for multiple functions, we determined crystal structures that reveal the distinct HVEM surfaces that engage LIGHT or BTLA/CD160, including the human HVEM–LIGHT–CD160 ternary complex, with HVEM interacting simultaneously with both binding partners. Based on these structures, we generated mouse HVEM mutants that selectively recognized either the TNF or Ig ligands in vitro. Knockin mice expressing these muteins maintain expression of all the proteins in the HVEM network, yet they demonstrate selective functions for LIGHT in the clearance of bacteria in the intestine and for the Ig ligands in the amelioration of liver inflammation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

A methodology to generate crystal-based molecular structures for atomistic simulations

Abstract We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ‘slabs’ with periodic boundary conditions (PBCs) and non-periodic solids such as Wulff structures. We also introduce a method to build crystal slabs with orthogonal PBC vectors. These methods are integrated into our code, Los Alamos Crystal Cut ( LCC ), which is open source and thus fully available to the community. Examples showing the use of these methods are given throughout the manuscript.

42 ENGINEERING↗
DOE OSTI2020

Materials and technological processes for High-Gradient accelerating structures: new results from mechanical tests of an innovative braze-free cavity.

Pure oxygen-free high-conductivity copper is a widely used material for manufacturing accelerating cavities working at room temperature. Several studies attempted to explain limitations associated with the maximum allowed field gradients and the behaviour of vacuum RF breakdown in copper accelerating structures through generation and movement of dislocations under stresses associated with RF electric and magnetic fields. Pure copper and also copper alloys undergo mechanical and thermal treatments to be hardened and strengthened during manufacturing, although their mechanical properties significantly change after heating above 590°C. High temperature brazing and diffusion bonding are assembly methods widely used to manufacture ultra-high vacuum accelerating devices. However, these processes, occurring at about 800–1000°C, significantly affect the mechanical properties of copper and copper alloys. We introduce here a novel Tungsten Inert Gas welding procedure, which is fast and keeps the high-gradient surfaces of the cavity and other components well below the copper annealing temperature. This process may be successfully used to manufacture copper-based accelerating components. This technology further preserves the hardness and cleanliness of copper in order to achieve the maximum accelerating gradient.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

3D-equivariant graph neural networks for protein model quality assessment

Quality assessment (QA) of predicted protein tertiary structure models plays an important role in ranking and using them. With the recent development of deep learning end-to-end protein structure prediction techniques for generating highly confident tertiary structures for most proteins, it is important to explore corresponding QA strategies to evaluate and select the structural models predicted by them since these models have better quality and different properties than the models predicted by traditional tertiary structure prediction methods. We develop EnQA, a novel graph-based 3D-equivariant neural network method that is equivariant to rotation and translation of 3D objects to estimate the accuracy of protein structural models by leveraging the structural features acquired from the state-of-the-art tertiary structure prediction method—AlphaFold2. We train and test the method on both traditional model datasets (e.g. the datasets of the Critical Assessment of Techniques for Protein Structure Prediction) and a new dataset of high-quality structural models predicted only by AlphaFold2 for the proteins whose experimental structures were released recently. Our approach achieves state-of-the-art performance on protein structural models predicted by both traditional protein structure prediction methods and the latest end-to-end deep learning method—AlphaFold2. It performs even better than the model QA scores provided by AlphaFold2 itself. The results illustrate that the 3D-equivariant graph neural network is a promising approach to the evaluation of protein structural models. Integrating AlphaFold2 features with other complementary sequence and structural features is important for improving protein model QA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Harnessing Plasmonic Interference for Nanoscale Ultrafast Electron Sources

In this Letter we demonstrate the use of plasmonic focusing in conjunction with nonlinear photoemission to develop geometrically flat nanoscale electron sources with less than 40 pm-rad root mean squared (rms) normalized transverse emittance. Circularly polarized light is incident on a gold Archimedean spiral structure to generate surface-plasmon polaritons that interfere coherently at the center resulting in a 50 nm rms emission area. Furthermore, such a nanostructured flat surface enables simultaneous spatiotemporal confinement of emitted electrons at the nanometer and femtosecond level and can be used as an advanced electron source for high-repetition-rate ultrafast electron diffraction and microscopy experiments as well as the next generation of miniaturized particle accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Growth and stability of Pb intercalated phases under graphene on SiC

Graphene intercalation is a novel way to control graphene's band structure and generate two-dimensional quantum materials with unusual spintronic and electronic properties. In spite of its importance, information about the intercalation mechanism is lacking, especially the role of low density domain boundaries between regions of graphene of different thickness. With high resolution surface diffraction we have systematically studied Pb intercalation on epi-graphene grown on SiC, with domain boundaries between buffer and single layer graphene. By examining the evolution of different diffraction spots as a function of tempertature, the location of Pb and stability of the intercalated phases underneath were determined.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Discovering polyelemental nanostructures with redistributed plasmonic modes through combinatorial synthesis

Coupling plasmonic and functional materials provides a promising way to generate multifunctional structures. However, finding plasmonic nanomaterials and elucidating the roles of various geometric and dielectric configurations are tedious. This work describes a combinatorial approach to rapidly exploring and identifying plasmonic heteronanomaterials. Symmetry-broken noble/non-noble metal particle heterojunctions (~100 nanometers) were synthesized on multiwindow silicon chips with silicon nitride membranes. The metal types and the interface locations were controlled to establish a nanoparticle library, where the particle morphology and scattering color can be rapidly screened. By correlating structural data with near- and far-field single-particle spectroscopy data, we found that certain low-energy plasmonic modes could be supported across the heterointerface, while others are localized. Furthermore, we found a series of triangular heteronanoplates stabilized by epitaxial Moiré superlattices, which show strong plasmonic responses despite largely comprising a lossy metal (~70 atomic %). These architectures can become the basis for multifunctional and cost-effective plasmonic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Understanding Your Utility Bills: Electricity

Electricity bills can often be difficult to decipher. Depending in the electricity provider, bills can be very long and detailed or extremely short, with only a few totals listed. Different charges can appear each month with no apparent explanation of how or why they are calculated. Learning how to read electricity bills and understand why different charges are assessed is key to maximizing cost savings through energy efficiency. This document provides guidance on the basics of understanding electricity bills and covers electricity generation, rate structures, usage trends, and savings opportunities. The information in this guide can be used to help companies collect and report their energy efficiency improvements to the DOE Better Plants Program.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Generalized kinetic model for defect evolution in irradiated materials

A fundamental and open problem in materials science is to determine how the structural properties of irradiated and self-irradiated materials evolve in time. Structural defects generated by irradiation lead to changes in a material’s macroscopic properties, and these macroscopic changes, such as volumetric swelling, can in turn give rise significant alterations of the functionality of a material. Here, we develop a unified analytical model to understand the complex interplay between aggregation, fragmentation, and recombination processes involving mobile clusters of defects such as bubbles, voids, and interstitial atoms in materials subject to radiative sources. Specifically, we employ a mean field approach to derive a system of coupled kinetic equations that describes both the time evolution of the density of each type of defect and how clusters of each defect form and grow as the material ages.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Antimicrobial Peptide Mimics for Clinical Use: Does Size Matter?

The search for efficient antimicrobial therapies that can alleviate suffering caused by infections from resistant bacteria is more urgent than ever before. Infections caused by multi-resistant pathogens represent a significant and increasing burden to healthcare and society and researcher are investigating new classes of bioactive compounds to slow down this development. Antimicrobial peptides from the innate immune system represent one promising class that offers a potential solution to the antibiotic resistance problem due to their mode of action on the microbial membranes. However, challenges associated with pharmacokinetics, bioavailability and off-target toxicity are slowing down the advancement and use of innate defensive peptides. Improving the therapeutic properties of these peptides is a strategy for reducing the clinical limitations and synthetic mimics of antimicrobial peptides are emerging as a promising class of molecules for a variety of antimicrobial applications. These compounds can be made significantly shorter while maintaining, or even improving antimicrobial properties, and several downsized synthetic mimics are now in clinical development for a range of infectious diseases. A variety of strategies can be employed to prepare these small compounds and this review describes the different compounds developed to date by adhering to a minimum pharmacophore based on an amphiphilic balance between cationic charge and hydrophobicity. These compounds can be made as small as dipeptides, circumventing the need for large compounds with elaborate three-dimensional structures to generate simplified and potent antimicrobial mimics for a range of medical applications. This review highlights key and recent development in the field of small antimicrobial peptide mimics as a promising class of antimicrobials, illustrating just how small you can go.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Resilience in an Evolving Electrical Grid

Fundamental shifts in the structure and generation profile of electrical grids are occurring amidst increased demand for resilience. These two simultaneous trends create the need for new planning and operational practices for modern grids that account for the compounding uncertainties inherent in both resilience assessment and increasing contribution of variable inverter-based renewable energy sources. This work reviews the research work addressing the changing generation profile, state-of-the-art practices to address resilience, and research works at the intersection of these two topics in regards to electrical grids. The contribution of this work is to highlight the ongoing research in power system resilience and integration of variable inverter-based renewable energy sources in electrical grids, and to identify areas of current and further study at this intersection. Areas of research identified at this intersection include cyber-physical analysis of solar, wind, and distributed energy resources, microgrids, network evolution and observability, substation automation and self-healing, and probabilistic planning and operation methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗