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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

π-Orbital Yin–Yang Kagome bands in anilato-based metal–organic frameworks

π-Orbital bonding plays an important role not only in traditional molecular science and solid-state chemistry but also in modern quantum physics and materials, such as the relativistic Dirac states formed by bonding and antibonding π-bands in graphene. In this work, we disclose an interesting manifestation of π-orbitals in forming the Yin–Yang Kagome bands, which host potentially a range of exotic quantum phenomena. Based on first-principles calculations and tight-binding orbital analyses, we show that the frontier π 2 - and π 3 -orbitals in anilato-based metal–organic frameworks form concurrently a conduction and valence set of Kagome bands, respectively, but with opposite signs of lattice hopping to constitute a pair of enantiomorphic Yin and Yang Kagome bands, as recently proposed in a diatomic Kagome lattice. The twisted configuration of neighboring benzene-derived organic ligands bridged by an octahedrally O-coordinated metal ion is found to play a critical role in creating the opposite sign of lattice hopping for the π 2 - versus π 3 -orbitals. Our finding affords a new material platform to study π-orbital originated quantum chemistry and physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on YIn by Materials Project

YIn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Y–In bond lengths are 3.27 Å. In is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Excited quantum anomalous and spin Hall effect: dissociation of flat-bands-enabled excitonic insulator state

Quantum anomalous Hall effect (QAHE) and quantum spin Hall effect (QSHE) are two interesting physical manifestations of 2D materials that have an intrinsic nontrivial band topology. In principle, they are ground-state equilibrium properties characterized by Fermi level lying in a topological gap, below which all the occupied bands are summed to a non-zero topological invariant. In this work, we propose theoretical concepts and models of ‘excited’ QAHE (EQAHE) and EQSHE generated by dissociation of an excitonic insulator (EI) state with complete population inversion (CPI), a unique many-body ground state enabled by two yin-yang flat bands (FBs) of opposite chirality hosted in a diatomic Kagome lattice. The two FBs have a trivial gap in between, i.e. the system is a trivial insulator in the single-particle ground-state, but nontrivial gaps above and below, so that upon photoexcitation the quasi-Fermi levels of both electrons and holes will lie in a nontrivial gap achieved by the CPI-EI state, as demonstrated by exact diagonalization calculations. Then dissociation of singlet and triplet EI state will lead to EQAHE and EQSHE, respectively. Realizations of yin-yang FBs in real materials are also discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2011

Integration of Dust Prediction Systems and Vegetation Phenology to Track Pollen for Asthma Alerts in Public Health

Pollen can be transported great distances. Van de Water et. al., 2003 reported Juniperus pollen, a significant aeroallergen was transported 200-600 km. Hence local observations of plant phenology may not be consistent with the timing and source of pollen collected by pollen sampling instruments. The DREAM (Dust REgional Atmospheric Model, Yin 2007) is a verified model for atmospheric dust transport modeling using MODIS data products to identify source regions and quantities of dust (Yin 2007). The use of satellite data products for studying phenology is well documented (White and Nemani 2006). We are modifying the DREAM model to incorporate pollen transport. The linkages already exist with DREAM through PHAiRS (Public Health Applications in remote Sensing) to the public health community. This linkage has the potential to fill this data gap so that health effects of pollen can better be tracked for linkage with health outcome data including asthma, respiratory effects, myocardial infarction, and lost work days. DREAM is based on the SKIRON/Eta modeling system and the Eta/NCEP regional atmospheric model. The dust modules of the entire system incorporate the state of the art parameterizations of all the major phases of the atmospheric dust life such as production, diffusion, advection, and removal. These modules also include effects of the particle size distribution on aerosol dispersion. The dust production mechanism is based on the viscous/turbulent mixing, shear-free convection diffusion, and soil moisture. In addition to these sophisticated mechanisms, very high resolution databases, including elevation, soil properties, and vegetation cover are utilized. The DREAM model was modified to use pollen sources instead of dust (PREAM). Pollen release will be estimated based on satellite-derived phenology of Juniperus spp. communities. The MODIS surface reflectance product (MOD09) will provide information on the start of the plant growing season, growth stage, peak greenness, dry-down and pollen release. Ground based observational records of pollen release timing and quantities will be used as verification. Techniques developed using MOD09 surface reflectance products will be directly applicable to the next generation sensors such as VIIRS. The resulting deterministic model for predicting and simulating pollen emission and downwind concentration to study details of phenology and meteorology and their dependencies. This information will be used to support the Centers for Disease Control and Prevention (CDC)'s National Environmental Public Health Tracking Program (EPHT) and the State of New Mexico environmental public health decision support for asthma and allergies alerts

Luvall, Jeffrey C.↗
DOE OSTI2021

Forward and backward stimulated Raman scattering in multi-speckled beams: Density dependence and effects on cross-beam energy transfer

Particle-in-cell simulations of cross-beam energy transfer (CBET) between multi-speckled beams reveal a potentially prominent energy loss from forward stimulated Raman scattering (FSRS) in the amplified seed beam [Yin et al., Phys. Plasmas 26, 082708 (2019)]. In this work, an intensity scan is used to examine this energy loss in the CBET-amplified seed beam at intensities of a few times 1014 W/cm2. Electron tracers demonstrate both the trapping in the electron plasma waves that is sustained over multiple speckles and the subsequent acceleration to velocities well beyond the phase velocity. Motivated by expanding our understanding of this energy loss mechanism, we isolate the FSRS density dependence by using a 2×1014 W/cm2 pulse to scan densities between 0.06 ncr and 0.12 ncr; a spectral analysis characterizes the energy losses from scattering with the changing densities. At saturation, both greater beam attenuation is measured at the laser frequency and larger scattering FSRS angles are observed as density increases, along with a rapid transition to primarily backscatter SRS between 0.10 ncr and 0.12 ncr, earlier than predicted by linear theory. Density gradients are shown to effectively mitigate oblique FSRS and beam energy losses in the two lower density cases, whereas 0° forward scattering is primarily suppressed in the higher density cases. Finally returning to the two-beam CBET system of interest, the interplay and mitigation of the secondary instabilities at larger domain and beam spatial scales are discussed, here also examining backward stimulated Brillouin scattering.

Stark, D. J. (ORCID:0000000203642733)↗
DOE OSTI2022

Cross-beam energy transfer in direct-drive ICF. I. Nonlinear and kinetic effects

Results are presented from a series of simulations examining the susceptibility of the cross-beam energy transfer (CBET) instability to nonlinear processes in the context of direct-drive inertial confinement fusion experiments on the OMEGA laser facility. These form the basis for the second paper of this series [A. G. Seaton, L. Yin, R. Follett, B. J. Albright, and A. Le, “Cross-beam energy transfer in direct-drive ICF. II. Theory and simulation of mitigation through increased laser bandwidth,” Phys. Plasmas 29, 042707 (2022)], where we examine the efficacy of increases in laser bandwidth at suppressing CBET. We choose laser and plasma conditions for the simulations that are favorable to CBET and promote nonlinearity. Through a comparison of outputs from the particle-in-cell code vector particle in cell (VPIC) and the linearized fluid code laser-plasma simulation environment (LPSE), a series of nonlinear effects have been identified in the kinetic simulations that include particle trapping, the two-ion wave decay, and ion-acoustic wave self-focusing. These effects produce time-dependent energy transfer, in contrast to the linearized fluid simulations in which a steady state is reached after an initial transient. Ion trapping is shown to allow for increased energy transfer relative to fluid simulations, with the remaining nonlinear processes acting to reduce the energy transfer. Nonlinear dynamics is contrasted for low- and high-intensity beams as well as between speckled and planar beams. For the parameters under consideration, beam profile has a significant effect on nonlinear dynamics, though the greatest sensitivity is to beam intensity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Tokenized Data for FORGE Foundation Models

This dataset comprises a vast corpus of 257 billion tokens, accompanied by the corresponding vocabulary file employed in the pre-training of FORGE foundation models. The primary data source for this corpus is scientific documents derived from diverse origins, and they have been tokenized using the Hugging Face BPE tokenizer. Further details about this research can be found in the publication titled FORGE: Pre-Training Open Foundation Models for Science authored by Junqi Yin, Sajal Dash, Feiyi Wang, and Mallikarjun (Arjun) Shankar, presented at SC'23. The data tokenization pipeline and resulting artifacts use CORE data [Ref: Knoth, P., and Zdrahal, Z. (2012). CORE: three access levels to underpin open access. D-Lib Magazine, 18(11/12)]. For use of these data sets for any purpose, please follow the guidelines provided in https://core.ac.uk/terms .

Yin, Junqi↗
NASA NTRS1983

X-ray imaging of extended objects using nonoverlapping redundant array

A common problem associated with X-ray imaging using coded apertures is the reconstruction of low-intensity extended objects. In the decoding of such objects, the overlapping images from the multiple pinholes give rise to noise cross talk and, in many cases, also to signal cross talk. In this paper, an alternate approach is proposed based on the principle used in an earlier (Yin et al., 1980) laboratory device for the real-time viewing of X-ray objects. It is shown that with this approach, the nonoverlapping redundant array, the sidelobes in the point spread function are not eliminated but merely displaced through a suitable choice of geometry. In this manner, the sidelobes no longer contribute to the background in the vicinity of a reconstructed image, and both signal and noise cross talks are completely eliminated. It may now be possible to reconstruct extended X-ray objects in 3-D by simple optical correlation and tomographically by a computer.

Yin, L.-I.↗
NASA NTRS1992

Free-edge effects in laminates under extension, bending and twisting. II - Sublaminate/layer modeling and analysis

The stress-function-based variational method of Yin (1991) is extended and modified into a combined layer/sublaminate approach applicable to a laminated strip composed of a large number of differently orientated, anisotropic elastic plies. Lekhnitskii's (1963) stress functions are introduced into two interior layers adjacent to a particular interface. The remaining layers are grouped into an upper sublaminate and a lower sublaminate. The stress functions are expanded in truncated power series of the thickness coordinate, and the differential equations governing the coefficient functions are derived by using the complementary virtual work principle. The layer/sublaminate approach limits the dimension of the eigenvalue problem to a fixed number irrespective of the number of layers in the sublaminate, so that reasonably accurate solutions of the interlaminar stresses can be computed with extreme ease. For symmetric, four-layer, angle-ply and cross-ply laminates, a comparison of the previous analysis results based on the pure layer model and new results based on two different layer/sublaminate models indicates reasonable over-all agreement in the interlaminar stresses and superior agreement in the total peeling and shearing force.

Yin, Wan-Lee↗
DOE OSTI2021

Flat-Band-Enabled Triplet Excitonic Insulator in a Diatomic Kagome Lattice

The excitonic insulator (EI) state is a strongly correlated many-body ground state, arising from an instability in the band structure of narrow-gap semiconductors towards exciton formation. Here we show that the flat valence and conduction bands of a Yin-Yang Kagome lattice, as exemplified in a superatomic graphene lattice, conspire to enable an interesting state of triplet EI, based on first-principles Density Functional Theory (DFT) calculations combined with many-body GW and Bethe-Salpeter Equation (BSE). As an intrinsic property of topological flat bands, highly localized electron and hole wavefunctions significantly reduce the screening and enhance the exchange interaction, leading to an unusually high triplet exciton binding energy (~1.2 eV) exceeding the GW band gap by ~0.2 eV and a huge singlet-triplet splitting of ~0.4 eV. Here, the flat-bands-enabled triplet EI state also points to the possibility of complete population inversion between the two topological flat bands for the realization of excited quantum spin Hall effect. Our findings enrich once again the intriguing physics of flat bands, which has drawn broad interest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Erratum: Description of the Proton-Decaying 0$^{+}_{2}$ Resonance of the 𝛼 Particle [Phys. Rev. Lett. 131 , 242502 (2023)]

As pointed out by P. Yin, H. Li, A. M. Shirokov, X. Zhao, and J. P. Vary, due to the incorrect normalization of the charge density, our definition of the monopole form factor 𝐹rel⁡(𝑞 2 ) was different from that used in other papers [1,2] by a factor of 1/𝑍. Furthermore, this resulted in the overall incorrect normalization of the monopole form factor in this Letter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Solvation sheath reorganization enables divalent metal batteries with fast interfacial charge transfer kinetics

Efficient, rechargeable Mg and Ca batteries Divalent rechargeable metal batteries such as those based on magnesium and calcium are of interest because of the abundance of these elements and their lower tendency to form dendrites, but practical demonstrations are lacking. Hou et al . used methoxyethyl amine chelants in which the ligands attach to the metal atom in more than one place, modulating the solvation structure of the metal ions to enable a facile charge-transfer reaction (see the Perspective by Zuo and Yin). In full battery cells, these components lead to high efficiency and energy density. Theoretical calculations were used to understand the solvation structures. —MSL

Science & Technology - Other Topics↗
DOE OSTI2025

A Class of Sparse Johnson–Lindenstrauss Transforms and Analysis of their Extreme Singular Values

The Johnson–Lindenstrauss (JL) lemma is a powerful tool for dimensionality reduction in modern algorithm design. The lemma states that any set of high-dimensional points in a Euclidean space can be projected into lower dimensions while approximately preserving pairwise Euclidean distances. Random matrices satisfying this lemma are called JL transforms (JLTs). Inspired by existing $s$-hashing JLTs with exactly $s$ nonzero elements on each column, the present work introduces an ensemble of sparse matrices encompassing so-called $s$-hashing-like matrices whose expected number of nonzero elements on each column is $s$. The independence of the sub-Gaussian entries of these matrices and the knowledge of their exact distribution play an important role in their analyses. Using properties of independent sub-Gaussian random variables, these matrices are demonstrated to be JLTs, and their smallest nontrivial singular values and largest singular values are estimated nonasymptotically using a technique from geometric functional analysis. As the dimensions of the matrix grow to infinity, these singular values are proved to converge almost surely to fixed quantities (by using the universal Bai–Yin law) and in distribution to the Gaussian orthogonal ensemble Tracy–Widom law after proper rescalings. Understanding the behaviors of extreme singular values is important in general because they are often used to define a measure of stability of matrix algorithms. For example, JLTs were recently used in derivative-free optimization algorithmic frameworks to select random subspaces in which are constructed random models or poll directions to achieve scalability, and hence estimating their smallest singular value in particular helps determine the dimension of these subspaces.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

FePt binary alloy with 32 atoms - LSMS-3 data

This dataset contains the estimate of atomic charge density, atomic magnetic moment and total energy for 32,000 configurations of the iron-platinum (FePt) binary alloy with body-centered cubic (BCC) structure. The configurations span all the compositions from 0%Fe - 100% Pt through 100%Fe - 0% Pt. The results have been produced running ab-initio density functional theory (DFT) calculations with the LSMS-3 code on OLCF supercomputer Titan. LSMS-3 GitHub repository: https://github.com/mstsuite/lsms Deep Learning research papers published with results based on this dataset: Fast and stable deep-learning predictions of material properties for solid solution alloys Massimiliano Lupo Pasini, Ying Wai Li, Junqi Yin, Jiaxin Zhang, Kipton Barros and Markus Eisenbach Published 14 December 2020 • © 2020 IOP Publishing Ltd Journal of Physics: Condensed Matter, Volume 33, Number 8 Citation Massimiliano Lupo Pasini et al 2021 J. Phys.: Condens. Matter 33 084005 https://iopscience.iop.org/article/10.1088/1361-648X/abcb10

36 MATERIALS SCIENCE↗
DOE OSTI2021

CuAu binary alloy with 32 atoms - LSMS-3 data

This dataset contains the estimate of atomic charge density, atomic magnetic moment and total energy for 32,000 configurations of the iron-platinum (CuAu) binary alloy with face-centered cubic (FCC) structure. The configurations span all the compositions from 0%Cu - 100% Au through 100%Cu - 0% Au. The results have been produced running ab-initio density functional theory (DFT) calculations with the LSMS-3 code on OLCF supercomputer Titan. LSMS-3 GitHub repository: https://github.com/mstsuite/lsms Deep Learning research papers published with results based on this dataset: Fast and stable deep-learning predictions of material properties for solid solution alloys Massimiliano Lupo Pasini, Ying Wai Li, Junqi Yin, Jiaxin Zhang, Kipton Barros and Markus Eisenbach Published 14 December 2020. 2020 IOP Publishing Ltd Journal of Physics: Condensed Matter, Volume 33, Number 8 Citation Massimiliano Lupo Pasini et al 2021 J. Phys.: Condens. Matter 33 084005 https://iopscience.iop.org/article/10.1088/1361-648X/abcb10

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data and scripts associated with a manuscript investigating dissolved organic matter and microbial community linkages across seven globally distributed rivers

This data package is associated with the publication “Meta-metabolome ecology reveals that geochemistry and microbial functional potential are linked to organic matter development across seven rivers” submitted to Science of the Total Environment. This data package includes the data necessary to replicate the analyses presented within the manuscript to investigate dissolved organic matter (DOM) development across broad spatial distances and within divergent biomes. Specifically, we included the Fourier transform ion cyclotron mass spectrometry (FTICR-MS) data, geochemistry data, annotated metagenomic data, and results from ecological null modeling analyses in this data package. Additionally, we included the scripts necessary to generate the figures from the manuscript. Complete metagenomic data associated with this data package can be found at the National Center for Biotechnology (NCBI) under Bioproject PRJNA946291. This dataset consists of (1) four folders; (2) a file-level metadata (flmd) file; (3) a data dictionary (dd) file; (4) a factor sheet describing samples; and (5) a readme. The FTICR Data folder contains (1) the processed Fourier transform ion cyclotron mass spectrometry (FTICR-MS) data; (2) a transformation-weighted characteristics dendrogram generated from the FTICR-MS data; and (3) the script used to generate all FTICR-MS related figures. The Geochemical Data folder contains (1) the single geochemistry data file and (2) the R script responsible for generating associated figures. The Metagenomic Data folder contains (1) annotation information across different levels; (2) carbohydrate active enzyme (CAZyme) information from the dbCAN database (Yin et al., 2012); (3) phylogenetic tree data (FASTAs, alignments, and tree file); and (4) the scripts necessary to analyze all of these data and generate figures. The Null Modeling Data folder contains (1) data generated during null modeling for each river and all rivers combined and (2) the R scripts necessary to process the data. All files are .csv, .pdf, .tsv, .tre, .faa, .afa, .tree, or .R.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Sorption Enhanced Mixed Matrix Membranes for Hydrogen (H 2 ) Purification and Carbon Dioxide (CO 2 ) Capture

The technical objective of this project was to develop sorption enhanced mixed matrix membranes with H 2 permeance of 500 gas permeance units (GPU) and H 2 /CO 2 selectivity of 30 at 150-200 °C. These membranes will be the central component in the design of membrane based systems for 90% capture of CO 2 from coal-derived syngas, with 95% CO 2 purity at a cost of electricity 30% less than baseline capture approaches. The unique approach in this proposal is to design crosslinked polymers containing Pd-based nanoparticles achieving strong H 2 sorption and size sieving ability and thus H 2 /CO 2 selectivity. The specific objectives for each budget period (BP) are described below. BP 1: Identify polymer matrix with strong size sieving ability and palladium (Pd)-containing nanomaterials to prepare freestanding mixed matrix films with H 2 permeability of 50 Barrer and H 2 /CO 2 selectivity of 30 at 150-200°C with simulated syngas. BP 2: Prepare and optimize thin film mixed matrix composite membranes materials with H 2 permeance of 500 GPU and H 2 /CO 2 selectivity of 30 at 150-200 °C, and complete the modification of the membrane test unit for the field test in the BP 3. BP 3: Conduct a 20-day field test of the membranes with real syngas at Center for Advanced Energy Research (CAER) of the University of Kentucky (UKy). During the BP2, we have successfully prepared thin-film composite (TFC) membranes based on mixed matrix materials (MMMs) containing Pd nanoparticles in polymers, and demonstrated their superior and robust performance for H 2 /CO 2 separation at 150 – 225 °C. (1) Production of the Pd based nanoparticles with a diameter of 4 nm has been scaled up to 200 mg/day. (2) We have prepared TFC membranes with H 2 permeance above 500 GPU and H 2 /CO 2 selectivity above 30 at temperatures up to 225 °C, which meet the targets for the BP2. (3) We have conducted parametric studies of TFC membranes with a mixed gas containing H 2 S and H 2 O and demonstrated the stability of the membranes. (4) We have established a new testing plan at the Center for Advanced Energy Studies (CAER) at the University of Kentucky because NCCC decided to shut down their gasifier. During this project, four Ph.D. students received the inter-disciplinary training and graduated, including Shailesh Konda, Maryam Omidvar, Deqiang Yin, and Lingxiang Zhu. One postdoctoral researcher (Dr. Liang Huang) and two Ph.D. students (Abhishek Kumar and Hien Nguyen) are involved in this project. The project leads to one provisional patent application, eight peer-reviewed articles, and one manuscript in preparation. The details are shown below.

01 COAL, LIGNITE, AND PEAT↗