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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Biotemplated synthesis of inorganic materials: An emerging paradigm for nanomaterial synthesis inspired by nature

Biomineralization, the process by which biological systems direct the synthesis of inorganic structures from organic templates, is an exquisite example of nanomaterial self-assembly in nature. Its products include the shells of mollusks and the bones and teeth of vertebrates. By comparison, conventional inorganic synthesis techniques provide limited control over inorganic nanomaterial architecture. Inspired by biomineralization in nature, over the last two decades, the field of biotemplating has emerged as a new paradigm for inorganic nanomaterial assembly, wherein researchers seek to design novel nano-structures in which inorganic nanomaterial synthesis is directed from an underlying biomolecular template. Here, we review the motivation, mechanistic understanding, progress, and challenges for the field of biotemplating. We highlight the interdisciplinary nature of this field, and survey a broad range of examples of bio-templated engineering: ranging from strategies that exploit the inherent capabilities of proteins in nature, to genetically-engineered systems that unlock new capabilities for self-assembly with biomolecules. Here, we illustrate that the use of biological materials as templates for inorganic self-assembly holds tremendous potential for nanomaterial engineering, with applications that range from electronics and energy to medicine.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A systems engineering vision for floating offshore wind cost optimization

The U.S. offshore wind resource potential is immense, and often in close proximity to densely-populated coastal load centers. In many U.S. coastal areas, water depths favor the deployment of floating over fixed-bottom offshore wind technology. Floating offshore wind plants have the potential to be cost-competitive with fixed-bottom installations, but because the technology has not yet been deployed at commercial scale, it is not clear when and with what configurations this potential cost parity can be achieved. This article first reviews the state of floating offshore wind technology and deployments to identify key gaps that must be addressed to bring down the overall cost of energy produced. The article then puts forth a long-term vision for a research program and design methodology that may be able to push floating wind plants toward a lower levelized cost of energy than fixed-bottom offshore wind. The method involves a fully integrated systems-engineering and techno-economic design approach to capture the complex interactions between the physics, manufacturing, installation, and operation of floating wind turbines to achieve transformational cost reductions. The approach also envisions multifidelity and uncertainty management strategies to examine the most robust and viable concepts in the design trade-space. To better focus the computational resources, engineering lessons learned from existing offshore wind systems and concept studies are used to develop a set of criteria that can be applied to prefilter candidate technology building blocks that have the greatest cost reduction potential.

17 WIND ENERGY↗
DOE OSTI2023

PCAfold 2.0—Novel tools and algorithms for low-dimensional manifold assessment and optimization

We describe an update to our open-source Python package, PCAfold, designed to help researchers generate, analyze and improve low-dimensional data manifolds. In the current version, PCAfold 2.0, we introduce novel tools and algorithms for assessing and optimizing low-dimensional manifolds. This includes a method that generates a “map” of local feature sizes that can help pinpoint researchers to problematic regions on a manifold. We introduce a novel cost function that characterizes the quality of a manifold topology with a single number. We develop two algorithms for feature selection based on principal component analysis (PCA) that use the cost function as an objective function to minimize. We introduce a quantity of interest (QoI)-aware dimensionality reduction strategy where data projections are computed using an artificial neural network and are directly optimized towards representing various projection-independent and projection-dependent QoIs. We also introduce an implementation of partition of unity networks (POUnets) for efficient reconstruction of QoIs from low-dimensional manifolds based on combining neural network classification with localized polynomial regression. Our software can be broadly applicable in all domains of science and engineering that aim to reduce data dimensionality, as well as in the fundamental research on representation learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Designing energy dissipation properties via thermal spray coatings

The coefficient of restitution is a measure of energy dissipation in a system across impact events. Often, the dissipative qualities of a pair of impacting components are neglected during the design phase. This research looks at the effect of applying a thin layer of metallic coating, using thermal spray technologies, to significantly alter the dissipative properties of a system. We studied the dissipative properties across multiple impacts in order to assess the effects of work hardening, the change in microstructure, and the change in surface topography. The results of the experiments indicate that any work hardening-like effects are likely attributable to the crushing of asperities, and the permanent changes in the dissipative properties of the system, as measured by the coefficient of restitution, are attributable to the microstructure formed by the thermal spray coating. Furthermore, the microstructure appears to be robust across impact events of moderate energy levels, exhibiting negligible changes across multiple impact events.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Conjugated Macrocycles in Organic Electronics

This Account describes a body of research on the design, synthesis, and application of a new class of electronic materials made from conjugated macrocycles. Our macrocyclic design takes into consideration the useful attributes of fullerenes and what properties make fullerenes efficient n-type materials. We identified four electronic and structural elements: (1) a three-dimensional shape; (2) a conjugated and delocalized π-space; (3) the presence of an interior and exterior to the π-surface; and (4) low-energy unoccupied molecular orbitals allowing them to accept electrons. The macrocyclic design incorporates some of these properties, including a three-dimensional shape, an interior/exterior to the π-surface, and low-lying LUMOs maintaining the n-type semiconducting behavior, yet we also install synthetic flexibility in our approach in order to tune the properties further. Each of the macrocycles comprises perylenediimide cores wound together with linkers. The perylenediimide building block endows each macrocycle with the ability to accept electrons, while the synthetic flexibility to install different linkers allows us to create macrocycles with different electronic properties and sizes. We have created three macrocycles that all absorb well into the visible range of the solar spectrum and possess different shapes and sizes. We then use these materials in an array of applications that take advantage of their ability to function as n-type semiconductors, absorb in the visible range of the solar spectrum, and possess intramolecular cavities. This Account will discuss our progress in incorporating these new macrocycles in organic solar cells, organic photodetectors, organic field effect transistors, and sensors. The macrocycles outperform acyclic controls in organic solar cells. We find the more rigid macrocyclic structure results in less intrinsic charges and lower dark current in organic photodetectors. Our macrocyclic-based photodetector has the highest detectivity of non-fullerene acceptors. The macrocycles also function as sensors and are able to recognize nuanced differences in analytes. Perylenediimide-based fused oligomers are efficient materials in both organic solar cells and field effect transistors. Here, we will use the oligomers to construct macrocycles for use in solar energy conversion. In addition, we will incorporate different electron-rich linkers in our cycles in an attempt to engineer the HOMO/LUMO gap further. Looking further into the future, we envision opportunities in applying these conjugated macrocycles as electronic host/guest materials, as concatenated electronic materials by threading the macrocycles with electroactive oligomers, and as a locus for catalysis that is driven by light and electric fields.

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

Charge Trapping in Polymer Electrets with Highly Dilute Blended Arylamine Donors

The nature of and ability to control biasing across dielectrics is a key area of research for the design of more versatile organic field-effect transistors (OFETs). One important technique to achieve such control is the inclusion of donor or acceptor molecules in the dielectric to modulate charge trapping therein. Here in this work, we report the effects of the additive concentration on OFETs with two different arylamines blended in polystyrene (PS) dielectrics, N,N'-diphenyl-N,N'-di-p-tolylbenzene-1,4-diamine (MPDA) and 4-anilinotriphenylamine (PATPA), as well as a comparison between PATPA/PS blends and dielectrics where PATPA was chemically tethered to the PS matrix. Dielectrics included in OFETs were subject to charging, and their charging capacity and stability were extracted from the OFET threshold voltages. For both MPDA/PS and PATPA/PS, blends with additive mole fractions as low as χ = 3 × 10 –4 were sufficient to cause increases in the charge trapping relative to pure PS dielectrics. We observed a pronounced inverse relationship between the capacity and stability of blended systems at larger mole fractions (χ = 10 –2 ) where the interadditive molecule distances became comparable to their size (~1 nm). Differences between MPDA and PATPA behaviors were consistent with their different structures and sizes. Furthermore, we found a small effect on electronic trapping arising from the chemical tethering of PATPA to the PS matrix. This result was consistent with the changes made to the additive during the tethering process and small compared to the observed differences arising from the concentration. These results suggest that the average intermolecular separation is a key determinant of charge storage stability in blended dielectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A database of refractive indices and dielectric constants auto-generated using ChemDataExtractor

The ability to auto-generate databases of optical properties holds great potential for advancing optical research, especially with regards to the data-driven discovery of optical materials. An optical property database of refractive indices and dielectric constants is presented, which comprises a total of 49,076 refractive index and 60,804 dielectric constant data records on 11,054 unique chemicals. The database was auto-generated using the state-of-the-art natural language processing software, ChemDataExtractor, using a corpus of 388,461 scientific papers. The data repository offers a representative overview of the information on linear optical properties that resides in scientific papers from the past 30 years. Public availability of these data will enable a quick search for the optical property of certain materials. The large size of this repository will accelerate data-driven research on the design and prediction of optical materials and their properties. To the best of our knowledge, this is the first auto-generated database of optical properties from a large number of scientific papers. We provide a web interface to aid the use of our database.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Commissioning of the PRIOR proton microscope

Recently, a new high energy proton microscopy facility PRIOR (Proton Microscope for FAIR Facility for Anti-proton and Ion Research) has been designed, constructed, and successfully commissioned at GSI Helmholtzzentrum für Schwerionenforschung (Darmstadt, Germany). As a result of the experiments with 3.5–4.5 GeV proton beams delivered by the heavy ion synchrotron SIS-18 of GSI, 30 μm spatial and 10 ns temporal resolutions of the proton microscope have been demonstrated. A new pulsed power setup for studying properties of matter under extremes has been developed for the dynamic commissioning of the PRIOR facility. This study describes the PRIOR setup as well as the results of the first static and dynamic protonradiography experiments performed at GSI.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Advanced polarization-control strategies for enhancing performance in multipetawatt laser facilities

Our research focuses on designing all-reflective phase retarders (RPRs) to generate and maintain circularly polarized (CP) light for NSF OPAL and other multipetawatt laser facilities. Assuming that the input polarization is either s- or p-polarized, RPRs need to be used in an out-of-plane configuration. Here, we will discuss the impact of transporting and focusing optics on CP light.

Lasers↗
DOE OSTI2017

On contrast of biological X-ray nanomicroscopy

We analyse the absorption contrast of histological and cytological preparations, which can be achieved in nanomicroscopic studies using monochromatic radiation in the spectral range of 90 – 600 eV (14 – 2 nm). Two types of unstained biological objects are considered: untreated and fixed in paraffin, and optimum wavelengths are determined for the study of samples with a thickness of 0.5 – 10 μm with a spatial resolution of 100 – 20 nm. Taking into account the efficiency of X-ray optics, the number of source photons required to produce a single image is estimated. It is shown that the greatest interest for the study of fixed objects represents the spectral region of 7 – 14 nm, for which, on the basis of rapidly developing compact sources of incoherent and coherent radiation and effective optics, microscopes for scientific and clinical research can be designed. (paper)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

RhizoVision Explorer: open-source software for root image analysis and measurement standardization

Abstract Roots are central to the function of natural and agricultural ecosystems by driving plant acquisition of soil resources and influencing the carbon cycle. Root characteristics like length, diameter and volume are critical to measure to understand plant and soil functions. RhizoVision Explorer is an open-source software designed to enable researchers interested in roots by providing an easy-to-use interface, fast image processing and reliable measurements. The default broken roots mode is intended for roots sampled from pots and soil cores, washed and typically scanned on a flatbed scanner, and provides measurements like length, diameter and volume. The optional whole root mode for complete root systems or root crowns provides additional measurements such as angles, root depth and convex hull. Both modes support providing measurements grouped by defined diameter ranges, the inclusion of multiple regions of interest and batch analysis. RhizoVision Explorer was successfully validated against ground truth data using a new copper wire image set. In comparison, the current reference software, the commercial WinRhizo™, drastically underestimated volume when wires of different diameters were in the same image. Additionally, measurements were compared with WinRhizo™ and IJ_Rhizo using a simulated root image set, showing general agreement in software measurements, except for root volume. Finally, scanned root image sets acquired in different labs for the crop, herbaceous and tree species were used to compare results from RhizoVision Explorer with WinRhizo™. The two software showed general agreement, except that WinRhizo™ substantially underestimated root volume relative to RhizoVision Explorer. In the current context of rapidly growing interest in root science, RhizoVision Explorer intends to become a reference software, improve the overall accuracy and replicability of root trait measurements and provide a foundation for collaborative improvement and reliable access to all.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

CFM-ID 4.0 – a web server for accurate MS-based metabolite identification

The CFM-ID 4.0 web server (https://cfmid.wishartlab.com) is an online tool for predicting, annotating and interpreting tandem mass (MS/MS) spectra of small molecules. It is specifically designed to assist researchers pursuing studies in metabolomics, exposomics and analytical chemistry. More specifically, CFM-ID 4.0 supports the: 1) prediction of electrospray ionization quadrupole time-of-flight tandem mass spectra (ESI-QTOF-MS/MS) for small molecules over multiple collision energies (10 eV, 20 eV, and 40 eV); 2) annotation of ESI-QTOF-MS/MS spectra given the structure of the compound; and 3) identification of a small molecule that generated a given ESI-QTOF-MS/MS spectrum at one or more collision energies. The CFM-ID 4.0 web server makes use of a substantially improved MS fragmentation algorithm, a much larger database of experimental and in silico predicted MS/MS spectra and improved scoring methods to offer more accurate MS/MS spectral prediction and MS/MS-based compound identification. Compared to earlier versions of CFM-ID, this new version has an MS/MS spectral prediction performance that is ~22% better and a compound identification accuracy that is ~35% better on a standard (CASMI 2016) testing dataset. CFM-ID 4.0 also features a neutral loss function that allows users to identify similar or substituent compounds where no match can be found using CFM-ID’s regular MS/MS-to-compound identification utility. Finally, the CFM-ID 4.0 web server now offers a much more refined user interface that is easier to use, supports molecular formula identification (from MS/MS data), provides more interactively viewable data (including proposed fragment ion structures) and displays MS mirror plots for comparing predicted with observed MS/MS spectra. These improvements should make CFM-ID 4.0 much more useful to the community and should make small molecule identification much easier, faster, and more accurate.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Transmission of Megawatt Relativistic Electron Beams through Millimeter Apertures

High power, relativistic electron beams from energy recovery linacs have great potential to realize new experimental paradigms for pioneering research in fundamental and applied research. A major design consideration for these new generation of experimental capabilities is the understanding of the halo associated with these bright, intense beams. In this Letter, we report on measurements performed using the 100 MeV, 430 kWatt CW electron beam from the energy recovery linac at the Jeff erson Laboratory's Free Electron Laser facility as it traversed a set of small apertures in a 127 mm long aluminum block. Thermal measurements of the block together with neutron measurements near the beam-target interaction point yielded a consistent understanding of the beam losses. These were determined to be 3 ppm through a 2 mm diameter aperture and were maintained during a 7 hour continuous run.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals

Innovative new crystallographic methods are facilitating structural studies from ever smaller crystals of biological macromolecules. In particular, serial X-ray crystallography and microcrystal electron diffraction (MicroED) have emerged as useful methods for obtaining structural information from crystals on the nanometre to micrometre scale. Despite the utility of these methods, their implementation can often be difficult, as they present many challenges that are not encountered in traditional macromolecular crystallography experiments. Here, XFEL serial crystallography experiments and MicroED experiments using batch-grown microcrystals of the enzyme cyclophilin A are described. The results provide a roadmap for researchers hoping to design macromolecular microcrystallography experiments, and they highlight the strengths and weaknesses of the two methods. Specifically, we focus on how the different physical conditions imposed by the sample-preparation and delivery methods required for each type of experiment affect the crystal structure of the enzyme.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Novel PCM Integration with Electrical Heat Pump for Demand Response

In this paper, we examine the potential for using phase change material (PCM) as a thermal storage medium for improving the efficiency as well as enabling grid-responsive control of heat pump (HP) systems. Previous research in PCM integration in buildings has primarily been focused on integration with building envelopes. An objective of our research is to design a novel and practical PCM integration with existing HP systems. High-fidelity models for building, HP and PCM are developed to facilitate the model-based predictive control (MPC) design. To optimize the operation of HP and PCM, we introduce an optimization problem considering various constraints for both comfort and hardware constraints. We include experimental results in which a house fleet are optimized to minimize their power consumption or electricity cost. We numerically demonstrate the designs potential for reducing power consumption or electricity cost by 13% or 19%, respectively.

Dong, Jin↗
DOE OSTI2013

An Optimization Framework for Driver Feedback Systems

Modern vehicles have sophisticated electronic control units that can control engine operation with discretion to balance fuel economy, emissions, and power. These control units are designed for specific driving conditions (e.g., different speed profiles for highway and city driving). However, individual driving styles are different and rarely match the specific driving conditions for which the units were designed. In the research reported here, we investigate driving-style factors that have a major impact on fuel economy and construct an optimization framework to optimize individual driving styles with respect to these driving factors. In this context, we construct a set of polynomial metamodels to reflect the responses produced in fuel economy by changing the driving factors. Then, we compare the optimized driving styles to the original driving styles and evaluate the effectiveness of the optimization framework. Finally, we use this proposed framework to develop a real-time feedback system, including visual instructions, to enable drivers to alter their driving styles in response to actual driving conditions to improve fuel efficiency.

and transportation↗