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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Reference Correlations for the Density and Viscosity of Molten Alkali and Alkaline Earth Fluoride Salts

While there is a significant body of literature pertaining to thermophysical property measurements of molten salts, there is often a wide degree of variability among independent measurements of the same compounds. As such, the scientific community benefits greatly from an unbiased, independent assessment of duplicate datasets, so that reference correlations which describe these thermophysical properties as functions of temperature can be determined and then commonly used by researchers, scientists, and engineers. With regard to molten fluoride compounds, a significant time has elapsed since density and viscosity reference correlations have been determined; Janz conducted the most recent effort, in 1988, to provide reference correlations for the densities and viscosities of molten fluoride compounds via the National Standard Reference Data System coordinated by the National Bureau of Standards. Since then, new data have been published for molten fluoride compounds, and a new precedent has surfaced for putting forth reference correlations that involve fitting to multiple primary datasets. In this work, reference correlations are put forth for molten alkali and alkaline earth fluoride compounds in an effort to provide updated, improved correlations for general use. For molten alkali fluoride densities, estimated uncertainties with a 95% confidence interval are summarized as follows: LiF (0.63%), NaF (0.48%), KF (0.76%), RbF (0.93%), and CsF (0.75%). For molten alkaline earth fluoride densities, an estimated uncertainty was not able to be quantified for BeF 2 because of limited data; however, estimated uncertainties with a 95% confidence interval are summarized as follows for the remaining alkaline earth fluorides: MgF 2 (1.5%), CaF 2 (0.92%), SrF 2 (1.6%), and BaF 2 (0.23%). For molten alkali fluoride viscosities, uncertainty was not able to be quantified for RbF and CsF because of limited data; however, estimated uncertainties with a 95% confidence interval are summarized as follows for the remaining alkali fluorides: LiF (4.4%), NaF (3.0%), and KF (4.0%). For molten alkaline earth fluoride viscosities, limited consistent data resulted in the recommendation of single datasets (from literature) that are deemed to be the most trustworthy based on the quality of the underlying experimental studies.

Birri, A. [Oak Ridge National Laboratory (ORNL), O↗
DOE OSTI2022

Disturbances in North American boreal forest and Arctic tundra: impacts, interactions, and responses

Ecosystems in the North American Arctic-Boreal Zone (ABZ) experience a diverse set of disturbances associated with wildfire, permafrost dynamics, geomorphic processes, insect outbreaks and pathogens, extreme weather events, and human activity. Climate warming in the ABZ is occurring at over twice the rate of the global average, and as a result the extent, frequency, and severity of these disturbances are increasing rapidly. Disturbances in the ABZ span a wide gradient of spatiotemporal scales and have varying impacts on ecosystem properties and function. However, many ABZ disturbances are relatively understudied and have different sensitivities to climate and trajectories of recovery, resulting in considerable uncertainty in the impacts of climate warming and human land use on ABZ vegetation dynamics and in the interactions between disturbance types. Here we review the current knowledge of ABZ disturbances and their precursors, ecosystem impacts, temporal frequencies, spatial extents, and severity. We also summarize current knowledge of interactions and feedbacks among ABZ disturbances and characterize typical trajectories of vegetation loss and recovery in response to ecosystem disturbance using satellite time-series. We conclude with a summary of critical data and knowledge gaps and identify priorities for future study.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

pKPDB: a protein data bank extension database of p Ka and pI theoretical values

Abstract Summary pKa values of ionizable residues and isoelectric points of proteins provide valuable local and global insights about their structure and function. These properties can be estimated with reasonably good accuracy using Poisson–Boltzmann and Monte Carlo calculations at a considerable computational cost (from some minutes to several hours). pKPDB is a database of over 12 M theoretical pKa values calculated over 120k protein structures deposited in the Protein Data Bank. By providing precomputed pKa and pI values, users can retrieve results instantaneously for their protein(s) of interest while also saving countless hours and resources that would be spent on repeated calculations. Furthermore, there is an ever-growing imbalance between experimental pKa and pI values and the number of resolved structures. This database will complement the experimental and computational data already available and can also provide crucial information regarding buried residues that are under-represented in experimental measurements. Availability and implementation Gzipped csv files containing p Ka and isoelectric point values can be downloaded from https://pypka.org/pKPDB. To query a single PDB code please use the PypKa free server at https://pypka.org. The pKPDB source code can be found at https://github.com/mms-fcul/pKPDB. Supplementary information Supplementary data are available at Bioinformatics online.

Reis, Pedro B. P. S. (ORCID:0000000335636239)↗
DOE OSTI2023

Theoretical Analysis of Resonant Tunneling Enhanced Field Emission

In this paper, we develop an exact analytical quantum theory for field emission from surfaces with a nearby quantum well, by solving the one-dimensional time-independent Schrödinger equation. The quantum well, which may be introduced by ions, atoms, nanoparticles, etc., is simplified as a square potential well with depth H, width d, and distance to the surface L. The theory is used to analyze the effects of the quantum well (d, H, and L), the cathode properties (work function W and Fermi energy E F ), and dc field F. It is found that the quantum well can lead to resonant tunneling enhanced field emission up to several orders of magnitude larger than that from bare cathode surfaces. In the meantime, the electron-emission-energy spectrum is significantly narrowed. The strong enhancement region is bounded by the conditions eFL + H ≥ W + C and eFL ≤ W, with e being the elementary charge (positive) and C a constant dependent on dc field F. It is also found that the linear shift of resonance peaks in the electron-emission-energy spectrum with dc field F follows ε p =ε p⁢0 –e⁢FL, with ε p⁢0 being approximately the eigenenergies for electrons confined in a square potential well without a dc field. Finally, the theory provides insights for the design of high-efficiency field emitters, which can produce a high current and highly collimated electron beams.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Topological descendants of a multicritical Dirac semimetal with magnetism and strain

The past decades have witnessed a transformation in characterizing condensed matter systems with topology. Aided by a refined understanding of topological band structures with crystalline symmetries that has emerged recently, many electronic phases have been identified, and a plethora of materials have been predicted to host properties and functionalities. A key underlying question, also with respect to future application, is to what extent the related physical features can be manipulated, especially in the context of magnetic order. Here, we describe a paradigmatic semimetal that simultaneously incorporates multiple and sometimes conflicting topology which guarantees gaplessness and leads to an exceptionally rich family of descendent phases on lowering symmetry. We predict that this multicritical phase is realized in EuTl 2 . Starting from the parent semimetallic state, which already separates two topological insulating regimes, the interplay of inherent magnetism and strain allows for an exceptionally rich phase diagram of topological descendant states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Crystallizing Kagome Artificial Spin Ice

Artificial spin ices are engineered arrays of dipolarly coupled nanobar magnets. They enable direct investigations of fascinating collective phenomena from their diverse microstates. However, experimental access to ground states in the geometrically frustrated systems has proven difficult, limiting studies and applications of novel properties and functionalities from the low energy states. In this work, we introduce a convenient approach to control the competing diploar interactions between the neighboring nanomagnets, allowing us to tailor the vertex degeneracy of the ground states. We achieve this by tuning the length of selected nanobar magnets in the spin ice lattice. We demonstrate the effectiveness of our method by realizing multiple low energy microstates in a kagome artificial spin ice, particularly the hardly accessible long range ordered ground state—the spin crystal state. Our strategy can be directly applied to other artificial spin systems to achieve exotic phases and explore new emergent collective behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Physics-informed machine learning analysis for nanoscale grain mapping by synchrotron Laue microdiffraction

Understanding the grain morphology, orientation distribution and crystal structure of nanocrystals is essential for optimizing the mechanical and physical properties of functional materials. Synchrotron X-ray Laue microdiffraction is a powerful technique for characterizing crystal structures and orientation mapping using focused X-rays. However, when the grain sizes are smaller than the beam size, mixed peaks in the Laue pattern from neighboring grains limit the resolution of grain morphology mapping. We propose a physics-informed machine learning (PIML) approach that combines a convolutional neural network feature extractor with a physics-informed filtering algorithm to overcome the spatial resolution limits of X-rays, achieving nanoscale resolution for grain mapping. Our PIML method successfully resolves the grain size, orientation distribution and morphology of Au nanocrystals through synchrotron microdiffraction scans, showing good agreement with electron backscatter diffraction results. This PIML-assisted synchrotron microdiffraction analysis can be generalized to other diffraction-based probes, enabling the characterization of nanosized structures with micrometre-sized probes.

X-ray crystallography↗
DOE OSTI2025

Symmetries of all lines in monolayer crystals

As `2D' materials (i.e. materials just a few atoms thick) continue to gain prominence, understanding their symmetries is critical for unlocking their full potential. In this work, we present comprehensive tables that tabulate the rod group symmetries of all crystallographic lines in all 80 layer groups, which describe the symmetries of 2D materials. These tables are analogous to the scanning tables for space groups found in Volume E of the International Tables for Crystallography, but are specifically tailored for layer groups and their applications to 2D materials. This resource will aid in the analysis of line defects, such as domain walls, which play a crucial role in determining the properties and functionality of 2D materials.

2D materials↗
DOE OSTI2020

Microbial macroecology: In search of mechanisms governing microbial biogeographic patterns

Abstract Introduction Rapidly advancing technologies and accumulating information about microbial communities across the globe allow the quantification of microbial properties and functions at a macro‐scale. These emerging microbial biogeographic patterns call for a practical macroecological approach to investigate their underlying mechanisms. Aims The primary aims of this paper are to review the advancements of microbial macroecology in seeking mechanisms governing microbial biogeographic patterns, and to further lay out a roadmap for microbial macroecology in 10 years. Methods We reviewed the progress of microbial macroecology and demonstrated the application of the microbial macroecological approach to microbial biogeographic patterns with three case studies. Results Microbial macroecology provides a platform for understanding microbial abundance, community structure, and functioning across space, time, and taxonomic hierarchy. It emphasizes the integral effects of environmental filtering, microbial responses, diversification, dispersal, and local extinction that drive the microbial biogeographic patterns. The microbial macroecological approach emphasizes the last two stages of the four‐stage scientific method applied to microbial ecology: (a) describing microbial traits across scales to reveal patterns, (b) mathematically representing these patterns, (c) developing and testing conceptual models to build a mechanistic understanding of these patterns from a macroecological perspective, (d) plugging the new knowledge into the theoretical advancements. Three case studies were used to demonstrate the microbial macroecological approach for understanding the global patterns of microbial biomass carbon, microbial composition (fungi : bacteria ratio), and microbial carbon use efficiency. Conclusions Microbial macroecology offers a platform for understanding the mechanisms that drive biogeographic patterns of microbial abundance, diversity and functions. It is likely that these patterns and mechanisms will be increasingly incorporated into predictive models that link climate, carbon dynamics, and biogeochemical processes. A roadmap is outlined for the growing microbial macroecology field; we expect significant progress will be made in five research directions over the next 10 years.

Xu, Xiaofeng↗
DOE OSTI2021

Control of polarization in bulk ferroelectrics by mechanical dislocation imprint

Defects are essential to engineering the properties of functional materials ranging from semiconductors and superconductors to ferroics. Whereas point defects have been widely exploited, dislocations are commonly viewed as problematic for functional materials and not as a microstructural tool. In this work, we developed a method for mechanically imprinting dislocation networks that favorably skew the domain structure in bulk ferroelectrics and thereby tame the large switching polarization and make it available for functional harvesting. The resulting microstructure yields a strong mechanical restoring force to revert electric field–induced domain wall displacement on the macroscopic level and high pinning force on the local level. This induces a giant increase of the dielectric and electromechanical response at intermediate electric fields in barium titanate [electric field–dependent permittivity (ε 33 ) ≈ 5800 and large-signal piezoelectric coefficient ( d 33 *) ≈ 1890 picometers/volt]. Dislocation-based anisotropy delivers a different suite of tools with which to tailor functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Soil pore network response to freeze-thaw cycles in permafrost aggregates

This dataset contains data used for the paper "Pore network response to freeze-thaw cycles in permafrost aggregates". The Related References field will be updated with a full citation when available.Climate change in Arctic landscapes may increase freeze-thaw frequency within the active layer as well as newly thawed permafrost. A highly disruptive process, freeze-thaw can deform soil pores and alter the architecture of the soil pore network with varied impacts to water transport and retention, redox conditions, and microbial activity. Our objective was to investigate how freeze-thaw cycles impacted the pore network of newly thawed permafrost aggregates to improve understanding of what type of transformations can be expected from warming Arctic landscapes. We measured the impact of freeze-thaw on pore morphology, pore throat diameter distribution, and pore connectivity with X-ray computed tomography (XCT) using six permafrost aggregates with sizes of 2.5 cm3 from a mineral soil horizon (Bw; 28-50 cm depths) in Toolik, Alaska. Freeze-thaw cycles were performed using a laboratory incubation consisting of five freeze-thaw cycles (-10˚C to 20˚C) over five weeks. Our findings indicated decreasing spatial connectivity of the pore network across all aggregates with higher frequencies of singly connected pores following freeze-thaw. Water-filled pores that were connected to the pore network decreased in volume while the overall connected pore volumetric fraction was not affected. Shifts in the pore throat diameter distribution were mostly observed in pore throats ranges of 100 microns or less with no corresponding changes to the pore shape factor of pore throats. Responses of the pore network to freeze-thaw varied with aggregate, suggesting that initial pore morphology may play a role in driving freeze-thaw response. Our research suggests that freeze-thaw alters the microenvironment of permafrost aggregates during the incipient stage of deformation following permafrost thaw, impacting soil properties and function in Arctic landscapes undergoing transition. This dataset contains a compressed (.zip) archive of the data and R scripts used for this manuscript. The dataset includes files in .csv format, which can be accessed and processed using MS Excel or R. This archive can also be accessed on GitHub at https://github.com/Erin-Rooney/XCT-freezethaw (DOI: 10.5281/zenodo.5816355).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Crystallographic variant mapping using precession electron diffraction data

In this work, we developed three methods to map crystallographic variants of samples at the nanoscale by analyzing precession electron diffraction data using a high-temperature shape memory alloy and a VO2 thin film on sapphire as the model systems. The three methods are (I) a user-selecting-reference pattern approach, (II) an algorithm-selecting-reference-pattern approach, and (III) a k-means approach. In the first two approaches, Euclidean distance, Cosine, and Structural Similarity (SSIM) algorithms were assessed for the diffraction pattern similarity quantification. We demonstrated that the Euclidean distance and SSIM methods outperform the Cosine algorithm. We further revealed that the random noise in the diffraction data can dramatically affect similarity quantification. Denoising processes could improve the crystallographic mapping quality. With the three methods mentioned above, we were able to map the crystallographic variants in different materials systems, thus enabling fast variant number quantification and clear variant distribution visualization. The advantages and disadvantages of each approach are also discussed. We expect these methods to benefit researchers who work on martensitic materials, in which the variant information is critical to understand their properties and functionalities.

Crystallographic variant mapping↗
DOE OSTI2020

Material Developments for 3D/4D Additive Manufacturing (AM) Technologies

Additive Manufacturing (AM), or 3D printing, is a unique technology in which structurally complex objects can be easily manufactured. While AM allows for the creation of intricate 3D objects, these objects are inactive and motionless. With recent incorporation of a “pre-programmed functionality’’ to the 3D printed objects, a new concept has emerged, 4D printing. Specifically, the 4D printing technology enables a static 3D printed object to change its shape, functionality or property over time upon exposure to a specific stimulus such as heat, stress, light, pH, and moisture, etc. We designed and produced compact 3D/4D printable materials that can be used as (a) structural components of the unmanned aerial vehicles (UAVs), and (b) as hydrogen storage materials that supply hydrogen to a fuel cell to expand the operational reach, namely flight time, and endurance of the UA Vs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Material Developments for 3D/4D Additive Manufacturing (AM) Technologies

Additive Manufacturing (AM), or 3D printing, is a unique technology in which structurally complex objects can be easily manufactured. While AM allows for the creation of intricate 3D objects, these objects are inactive and motionless. With recent incorporation of a “pre-programmed functionality” to the 3D printed objects, a new concept has emerged, 4D printing. Specifically, the 4D printing technology enables a static 3D printed object to change its shape, functionality or property over time upon exposure to a specific stimulus such as heat, stress, light, pH, and moisture, etc. We designed and produced compact 3D/4D printable materials that can be used as (a) structural components of the unmanned aerial vehicles (UAVs), and (b) as hydrogen storage materials that supply hydrogen to a fuel cell to expand the operational reach, namely flight time, and endurance of the UAVs.

08 HYDROGEN↗
DOE OSTI2021

All-Digital Plug and Play Passive RFID Sensors for Energy Efficient Building Control

This is the final report for the project “All-Digital Plug and Play Passive RFID Sensors for Energy Efficient Building Control”, funded by DOE, and performed by Clemson University, Phase IV Engineering and Harvard University from October 1, 2016 to December 31, 2020. The main objective of this project is to develop, demonstrate and pre-commercialize a novel, plug & play, battery-free, wireless sensor technology to enable low-cost (<$10 per node) indoor and outdoor temperature and humidity measurement for energy efficient building controls and operations. The proposed technology is based on the novel concept of all-digital sensing and its seamless integration with the passive RFID technology. This project focuses on the design, fabrication, material optimization, interrogation electronics, validation, and demonstration of the novel sensor nodes for building applications. The specific objectives of this research program include: (1) Design, fabricate and optimize a compact, robust, and high-resolution digitizer, which could convert rotation angle into digital numbers. (2) Develop the multi-physics-based modeling and simulation of the temperature/humidity transducer to derive a rational design of the architecture, dimension, structure, materials (i.e., mechanical, electrical, thermal and hygroscopic) properties and functions of the sensor node. (3) Design, fabricate and optimize the bi-material based humidity sensitive coil which could linearly transduce the environmental relative humidity variations to rotation angles. (4) Design, fabricate and optimize an UHF RFID platform which could support long-range passive wireless communications of 8-bit digital numbers. (5) Design, fabricate and optimize the miniaturized all-digital sensor using MEMS technology. (6) Validate the integrated all-digital sensing system in a real building environment to test the system’s performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Thermodynamic controls on the synthesis, structure and reactivity of materials for energy (Final Report)

The major objectives of this renewal proposal, now entitled “Thermodynamic Controls on the Synthesis, Structure and Reactivity of Materials for Energy,” are: (a) to advance and use unique calorimetric capabilities to determine the energetics of materials relevant to energy applications, with an emphasis on new materials, (b) to understand, in terms of both macroscopic energetics and microscopic structure and bonding, the interplay of defect chemistry, oxidation-reduction and size effects at the nanoscale in determining the properties of functional oxide materials and of new classes of non-oxide materials. Recent developments have generated great excitement in organic-inorganic hybrid materials such as the alkylammonium lead halide perovskites. Our current work has emphasized fluorite-based solid electrolytes, perovskites and lithium battery materials. The systematic trends seen enable a more holistic view of the relation of thermodynamics to materials discovery and synthesis. The proposed work more explicitly targets thermodynamic controls on metastability, energy landscapes, surface and nanoscale effects, and pathways of synthesis and decomposition. This project is leveraged by many U.S. and international collaborations that both extend the science and provide opportunities for work in a diverse global setting.

36 MATERIALS SCIENCE↗