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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Many-body enhancement of high-harmonic generation in monolayer MoS2

Abstract Many-body effects play an important role in enhancing and modifying optical absorption and other excited-state properties of solids in the perturbative regime, but their role in high harmonic generation (HHG) and other nonlinear response beyond the perturbative regime is not well-understood. We develop here an ab initio many-body method to study nonperturbative HHG based on the real-time propagation of the non-equilibrium Green’s function with the GW self energy. We calculate the HHG of monolayer MoS 2 and obtain good agreement with experiment, including the reproduction of characteristic patterns of monotonic and nonmonotonic harmonic yield in the parallel and perpendicular responses, respectively. Here, we show that many-body effects are especially important to accurately reproduce the spectral features in the perpendicular response, which reflect a complex interplay of electron-hole interactions (or exciton effects) in tandem with the many-body renormalization and Berry curvature of the independent quasiparticle bandstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Simplified Models for Accelerated Structural Prediction of Conjugated Semiconducting Polymers

We perform molecular dynamics simulations of poly(benzodithiophene-thienopyrrolodione) (BDT-TPD) oligomers in order to evaluate the accuracy with which unoptimized molecular models can predict experimentally characterized morphologies. The predicted morphologies are characterized using simulated grazing-incidence X-ray scattering (GIXS) and compared to the experimental scattering patterns. We find that approximating the aromatic rings in BDT-TPD with rigid bodies, rather than combinations of bond, angle, and dihedral constraints, results in 14% lower computational cost and provides nearly equivalent structural predictions compared to the flexible model case. The predicted glass transition temperature of BDT-TPD (410 +/- 32 K) is found to be in agreement with experiments. Predicted morphologies demonstrate short-range structural order due to stacking of the chain backbones (p-p stacking around 3.9 A), and long-range spatial correlations due to the self-organization of backbone stacks into 'ribbons' (lamellar ordering around 20.9 A), representing the best-to-date computational predictions of structure of complex conjugated oligomers. We find that expensive simulated annealing schedules are not needed to predict experimental structures here, with instantaneous quenches providing nearly equivalent predictions at a fraction of the computational cost of annealing. We therefore suggest utilizing rigid bodies and fast cooling schedules for high-throughput screening studies of semiflexible polymers and oligomers to utilize their significant computational benefits where appropriate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Whole-organism 3D quantitative characterization of zebrafish melanin by silver deposition micro-CT

We previously described X-ray histotomography, a high-resolution, non-destructive form of X-ray microtomography (micro-CT) imaging customized for three-dimensional (3D), digital histology, allowing quantitative, volumetric tissue and organismal phenotyping (Ding et al., 2019). Here, we have combined micro-CT with a novel application of ionic silver staining to characterize melanin distribution in whole zebrafish larvae. The resulting images enabled whole-body, computational analyses of regional melanin content and morphology. Normalized micro-CT reconstructions of silver-stained fish consistently reproduced pigment patterns seen by light microscopy, and further allowed direct quantitative comparisons of melanin content across wild-type and mutant samples, including subtle phenotypes not previously noticed. Silver staining of melanin for micro-CT provides proof-of-principle for whole-body, 3D computational phenomic analysis of a specific cell type at cellular resolution, with potential applications in other model organisms and melanocytic neoplasms. Advances such as this in whole-organism, high-resolution phenotyping provide superior context for studying the phenotypic effects of genetic, disease, and environmental variables.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Detecting Multipartite Entanglement Patterns Using Single-Particle Green’s Functions

Here, we present a protocol for detecting multipartite entanglement in itinerant many-body electronic systems using single-particle Green’s functions. To achieve this, we first establish a connection between the quantum Fisher information and single-particle Green’s functions by constructing a set of witness operators built out of single electron creation and destruction operators in a doubled system. This set of witness operators is indexed by a momentum k. We compute the quantum Fisher information for these witness operators and show that for thermal ensembles it can be expressed as an autoconvolution of the single-particle spectral function. We then apply our framework to a one-dimensional fermionic system to showcase its effectiveness in detecting entanglement in itinerant electron models. We observe that the detected entanglement level is sensitive to the wave vector associated with witness operator. Our protocol will permit detecting entanglement in many-body systems using scanning tunneling microscopy and angle-resolved photoemission spectroscopy, two spectroscopies that measure the single-particle Green’s function. It offers the prospect of the experimental detection of entanglement through spectroscopies beyond the established route of measuring the dynamical spin response.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Universal relations for range corrections to Efimov features

In a three-body system of identical bosons interacting through a large S-wave scattering length a, there are several sets of features related to the Efimov effect that are characterized by discrete scale invariance. Effective field theory was recently used to derive universal relations between these Efimov features that include the first-order correction due to a nonzero effective range r s . We reveal a simple pattern in these range corrections that had not been previously identified. The pattern is explained by the renormalization group for the effective field theory, which implies that the Efimov three-body parameter runs logarithmically with the momentum scale at a rate proportional to r s /a. The running Efimov parameter also explains the empirical observation that range corrections can be largely taken into account by shifting the Efimov parameter by an adjustable parameter divided by a. Furthermore, the accuracy of universal relations that include first-order range corrections is verified by comparing them with various theoretical calculations using models with nonzero range.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Different feeding patterns affect meat quality of Tibetan pigs associated with intestinal microbiota alterations

This study aimed to investigate the effects of different feeding patterns on meat quality, gut microbiota and its metabolites of Tibetan pigs. Tibetan pigs with similar body weight were fed the high energy diets ( HEP , 20 pigs) and the regular diets ( RFP , 20 pigs), and free-ranging Tibetan pigs ( FRP , 20 pigs) were selected as the reference. After 6 weeks of experiment, meat quality indexes of semitendinosus muscle ( SM ) and cecal microbiota were measured. The results of meat quality demonstrated that the shear force of pig SM in FRP group was higher than that in HEP and RFP groups ( p < 0.001); the pH-value of SM in HEP pigs was higher at 45 min ( p < 0.05) and lower at 24 h ( p < 0.01) after slaughter than that in FRP and RFP groups; the SM lightness ( L* value) of FRP pigs increased compared with RFP and HEP groups ( p < 0.001), while the SM redness ( a* value) of FRP pigs was higher than that of RFP group ( p < 0.05). The free fatty acid ( FA ) profile exhibited that the total FAs and unsaturated FAs of pig SM in HEP and RFP groups were higher than those in FRP group ( p < 0.05); the RFP pigs had more reasonable FA composition with higher n-3 polyunsaturated FAs ( PUFAs ) and lower n-6/n-3 PUFA ratio than HEP pigs ( p < 0.05). Based on that, we observed that Tibetan pigs fed high energy diets (HEP) had lower microbial α-diversity in cecum ( p < 0.05), and distinct feeding patterns exhibited a different microbial cluster. Simultaneously, the short-chain FA levels in cecum of FRP and RFP pigs were higher compared with HEP pigs ( p < 0.05). A total of 11 genera related to muscle lipid metabolism or meat quality, including Alistipes , Anaerovibrio , Acetitomaculun , etc., were identified under different feeding patterns ( p < 0.05). Spearman correlation analysis demonstrated that alterations of free FAs in SM were affected by the genera Prevotellaceae_NK3B31_group , Prevotellaceae UCG-003 and Christensenellaceae_R-7_group ( p < 0.05). Taken together, distinct feeding patterns affected meat quality of Tibetan pigs related to gut microbiota alterations.

Zhu, Yanbin↗
DOE OSTI2018

Stellar Obliquity and Magnetic Activity of Planet-hosting Stars and Eclipsing Binaries Based on Transit Chord Correlation

The light curve of an eclipsing system shows anomalies whenever the eclipsing body passes in front of active regions on the eclipsed star. In some cases, the pattern of anomalies can be used to determine the obliquity Ψ of the eclipsed star. Here we present a method for detecting and analyzing these patterns, based on a statistical test for correlations between the anomalies observed in a sequence of eclipses. Compared to previous methods, ours makes fewer assumptions and is easier to automate. We apply it to a sample of 64 stars with transiting planets and 24 eclipsing binaries for which precise space-based data are available, and for which there was either some indication of flux anomalies or a previously reported obliquity measurement. We were able to determine obliquities for 10 stars with hot Jupiters. In particular we found Ψ ≲ 10° for Kepler-45, which is only the second M dwarf with a measured obliquity. The other eight cases are G and K stars with low obliquities. Among the eclipsing binaries, we were able to determine obliquities in eight cases, all of which are consistent with zero. Our results also reveal some common patterns of stellar activity for magnetically active G and K stars, including persistently active longitudes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Avalanches in strong imbibition

Slow injection of non-wetting fluids (drainage) and strongly wetting fluids (strong imbibition) into porous media are two contrasting processes in many respects: the former must be forced into the pore space, while the latter imbibe spontaneously; the former occupy pore bodies, while the latter coat crevices and corners. These two processes also produce distinctly different displacement patterns. However, both processes evolve via a series of avalanche-like invasion events punctuated by quiescent periods. Here, we show that, despite their mechanistic differences, avalanches in strong imbibition exhibit all the features of self-organized criticality previously documented for drainage, including the correlation scaling describing the space-time statistics of invasion at the pore scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

MTUQ: a framework for estimating moment tensors, point forces, and their uncertainties

SUMMARY We introduce MTUQ, an open-source Python package for seismic source estimation and uncertainty quantification, emphasizing flexibility and operational scalability. MTUQ provides MPI-parallelized grid search and global optimization capabilities, compatibility with 1-D and 3-D Green’s function database formats, customizable data processing, C-accelerated waveform and first-motion polarity misfit functions, and utilities for plotting seismic waveforms and visualizing misfit and likelihood surfaces. Applicability to a range of full- and constrained-moment tensor, point force, and centroid inversion problems is possible via a documented application programming interface, accompanied by example scripts and integration tests. We demonstrate the software using three different types of seismic events: (1) a 2009 intraslab earthquake near Anchorage, Alaska; (2) an episode of the 2021 Barry Arm landslide in Alaska; and (3) the 2017 Democratic People’s Republic of Korea underground nuclear test. With these events, we illustrate the well-known complementary character of body waves, surface waves, and polarities for constraining source parameters. We also convey the distinct misfit patterns that arise from each individual data type, the importance of uncertainty quantification for detecting multimodal or otherwise poorly constrained solutions, and the software’s flexible, modular design.

58 GEOSCIENCES↗
DOE OSTI2022

Topological supramolecular network enabled high-conductivity, stretchable organic bioelectronics

Intrinsically stretchable bioelectronic devices based on soft and conducting organic materials have been regarded as the ideal interface for seamless and biocompatible integration with the human body. A remaining challenge is to combine high mechanical robustness with good electrical conduction, especially when patterned at small feature sizes. We develop a molecular engineering strategy based on a topological supramolecular network, which allows for the decoupling of competing effects from multiple molecular building blocks to meet complex requirements. We obtained simultaneously high conductivity and crack-onset strain in a physiological environment, with direct photopatternability down to the cellular scale. We further collected stable electromyography signals on soft and malleable octopus and performed localized neuromodulation down to single-nucleus precision for controlling organ-specific activities through the delicate brainstem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Spatiotemporal periodicity of dislocation dynamics in a two-dimensional microfluidic crystal flowing in a tapered channel

Collective interactions in many-body systems can give rise to unexpected order. Such interactions underlie a wide range of complex phenomena such as swarming in animals and traffic patterns. This work reports an unexpected order in the flow of highly confined and highly concentrated water-in-oil drops, which can be explained and modeled as a soft crystal being extruded in the nanoscale. The findings are important to the understanding of out-of-equilibrium many-body systems, and the flow control of these drops used as microreactors in droplet microfluidics. Furthermore, contrary to the unpredictable microscale crystal deformation process, the discoveries here indicate that nanoscale crystal deformation can be highly ordered and predictable, and imply that the manufacturing of nanocrystalline materials may be easier than perceived.

42 ENGINEERING↗
DOE OSTI2021

Entanglement rearrangement in self-consistent nuclear structure calculations

Background: Entanglement plays a central role in a diverse array of increasingly important research areas, including quantum computation, simulation, measurement, sensing, and communication. Extensive suites of investigations have been performed to better understand entanglement in atomic and molecular quantum many-body systems, while the exploration of entanglement in the structure of nuclei and their reactions is presently in its infancy. Purpose: The goal of this work is to begin investigating the entanglement properties of nuclei from first-principles nuclear many-body calculations. We attempt to identify common features and emergent structures of entanglement that could ultimately lead to new and natural many-body schemes. With an eye toward quantum accelerators in future hybrid-supercomputers, criteria for partitioning nuclear many-body calculations into quantum and classical components may provide advantages in future large-scale computations. Along the way we look for explanations of the relative success of phenomenological models such as the nuclear shell model, and for better ways to match to low-energy nuclear effective field theories and lattice QCD calculations to nuclear many-body techniques that are based upon entanglement. Method: We explore the entanglement between single-particle states in 4 He and 6 He. The patterns of entanglement emerging from different single-particle bases are compared, and possible links with the convergence of observables are explored, in particular, ground-state energies. The nuclear wave functions are obtained by performing active-space no-core configuration-interaction calculations using a two-body nucleon-nucleon interaction derived from chiral effective field theory. Entanglement measures within single-particle bases exhibiting different degrees of complexity are determined, in particular, harmonic oscillator (HO), Hartree-Fock (HF), natural (NAT) and variational natural (VNAT) bases. Specifically, single-orbital entanglement entropy, two-orbital mutual information, and negativity are studied. Results: The entanglement structures in 4 He and 6 He are found to be more localized within NAT and VNAT bases than within a HO basis for the optimal HO parameters we have worked with. In particular a core-valence structure clearly emerges from the full no-core calculation of 6 He. Here, the two-nucleon mutual information shows that the VNAT basis, which typically exhibits good convergence properties, effectively decouples the active and inactive spaces. Conclusions: Measures of one- and two-nucleon entanglement are found to be useful in analyzing the structure of nuclear wave functions, in particular the efficacy of basis states, and may provide useful metrics toward developing more efficient schemes for ab initio computations of the structure and reactions of nuclei, and quantum many-body systems more generally.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Gas dynamics in the milky way: a low pattern speed model

We present gas flow models for the Milky Way based on high-resolution grid-based hydrodynamical simulations. The basic galactic potential we use is from an N-body model constrained by the density of red clump giants in the Galactic bulge. We augment this potential with a nuclear bulge, two pairs of spiral arms, and additional mass at the bar end to represent the long bar component. With this combined model we can reproduce many features in the observed (l,v) diagram with a bar pattern speed of 33 km s{sup −1} kpc{sup −1} and a spiral pattern speed of 23 km s{sup −1} kpc{sup −1}. The shape and kinematics of the nuclear ring, Bania’s Clump 2, the Connecting arm, the Near and Far 3 kpc arms, the Molecular Ring, and the spiral arm tangent points in our simulations are comparable to those in the observations. Our results imply that a low pattern speed model for the bar in our Milky Way reproduces the observations for a suitable Galactic potential. Our best model gives a better match to the (l,v) diagram than previous high pattern speed hydrodynamical simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Burst mode pumping: A new mechanism of drinking in mosquitoes

Mosquitoes transport liquid foods into the body using two muscular pumps in the head. In normal drinking, these pumps reciprocate in a stereotyped pattern of oscillation, with a high frequency but small stroke volume. Do mosquitoes modulate their neuromotor programs for pumping to produce different drinking modes? More broadly, what are the mechanical consequences of a two-pump system in insects? To address these questions, we used synchrotron x-ray imaging and fluid mechanical modeling to investigate drinking performance in mosquitoes. X-ray imaging of the pumps during drinking revealed two modes of pumping: continuous reciprocation with multiple small strokes, and a newly discovered ‘burst mode’ involving a single, large-volume stroke. Results from modeling demonstrate that burst mode pumping creates a very large pressure drop and high volume flow rate, but requires a massive increase in power, suggesting that continuous pumping is more economical for drinking. Modeling also demonstrates that, from one mode of pumping to the other, the mechanical role of the individual pumps changes. Furthermore, these results suggest that the advantage of a two-pump system in insects lies in its flexibility, enabling the animal to pump efficiently or powerfully as demanded by environmental considerations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Metagenomic clustering links specific metabolic functions to globally relevant ecosystems

ABSTRACT Metagenomic sequencing has advanced our understanding of biogeochemical processes by providing an unprecedented view into the microbial composition of different ecosystems. While the amount of metagenomic data has grown rapidly, simple-to-use methods to analyze and compare across studies have lagged behind. Thus, tools expressing the metabolic traits of a community are needed to broaden the utility of existing data. Gene abundance profiles are a relatively low-dimensional embedding of a metagenome’s functional potential and are, thus, tractable for comparison across many samples. Here, we compare the abundance of KEGG Ortholog Groups (KOs) from 6,539 metagenomes from the Joint Genome Institute’s Integrated Microbial Genomes and Metagenomes (JGI IMG/M) database. We find that samples cluster into terrestrial, aquatic, and anaerobic ecosystems with marker KOs reflecting adaptations to these environments. For instance, functional clusters were differentiated by the metabolism of antibiotics, photosynthesis, methanogenesis, and surprisingly GC content. Using this functional gene approach, we reveal the broad-scale patterns shaping microbial communities and demonstrate the utility of ortholog abundance profiles for representing a rapidly expanding body of metagenomic data. IMPORTANCE Metagenomics, or the sequencing of DNA from complex microbiomes, provides a view into the microbial composition of different environments. Metagenome databases were created to compile sequencing data across studies, but it remains challenging to compare and gain insight from these large data sets. Consequently, there is a need to develop accessible approaches to extract knowledge across metagenomes. The abundance of different orthologs (i.e., genes that perform a similar function across species) provides a simplified representation of a metagenome’s metabolic potential that can easily be compared with others. In this study, we cluster the ortholog abundance profiles of thousands of metagenomes from diverse environments and uncover the traits that distinguish them. This work provides a simple to use framework for functional comparison and advances our understanding of how the environment shapes microbial communities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Flagellum couples cell shape to motility in Trypanosoma brucei

In the unicellular parasite Trypanosoma brucei, the causative agent of human African sleeping sickness, complex swimming behavior is driven by a flagellum laterally attached to the long and slender cell body. Using microfluidic assays, we demonstrated that T. brucei can penetrate through an orifice smaller than its maximum diameter. Efficient motility and penetration depend on active flagellar beating. To understand how active beating of the flagellum affects the cell body, we genetically engineered T. brucei to produce anucleate cytoplasts (zoids and minis) with different flagellar attachment configurations and different swimming behaviors. We used cryo-electron tomography (cryo-ET) to visualize zoids and minis vitrified in different motility states. Here, we showed that flagellar wave patterns reflective of their motility states are coupled to cytoskeleton deformation. Based on these observations, we propose a mechanism for how flagellum beating can deform the cell body via a flexible connection between the flagellar axoneme and the cell body. Lastly, this mechanism may be critical for T. brucei to disseminate in its host through size-limiting barriers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Quantum simulations of SO(5) many-fermion systems using qudits

The structure and dynamics of many-body systems are the result of a delicate interplay between underlying interactions. Fermionic pairing, for example, plays a central role in various physical systems, ranging from condensed matter to nuclear systems, where it can lead to collective phenomena such as superconductivity and superfluidity. In atomic nuclei, the interplay between pairing and particle-hole interactions leads to a high degree of complexity and intricate entanglement structures. Despite this apparent complexity, symmetries emerge and manifest themselves in observable regular patterns. These symmetries and their breakings have long been used to determine relevant degrees of freedom and simplify classical descriptions of many-body systems. Here, this work explores the potential utility of quantum computers with arrays of qudits in simulating interacting fermionic systems, when the qudits can naturally map the relevant degrees of freedom determined by an underlying symmetry group. The Agassi model of fermions interacting via particle-hole and pairing interactions is based on an underlying so(5) algebra. Such systems can intuitively be partitioned into pairs of modes with five basis states, which thus naturally map to arrays of d = 5 qudits (qu5its). Classical noiseless simulations of the time evolution of systems with up to twelve qu5its are performed, by implementing quantum circuits that are developed herein, using PYTHON codes invoking Google's CIRQ software. The resource requirements of the qu5it circuits are analyzed and compared with two different mappings to qubit systems: a physics-aware Jordan-Wigner mapping requiring four qubits per mode pair and a state-to-state mapping requiring three qubits per mode pair. While the dimensionality of Hilbert spaces in mappings to qu5it systems are less than those for the corresponding qubit systems, the number of entangling operations, depending on the available hardware, can either be greater or smaller than for the physics-aware Jordan-Wigner mapping. The state-to-state mapping, while having a smaller Hilbert space than Jordan-Wigner mappings, appears to be the least efficient in gate counts. Further, a previously unknown sign problem has been identified from Trotterization errors in time evolving high-energy excitations. There appear to be advantages in employing quantum computers with arrays of qudits to perform simulations of many-body dynamics that exploit the role of underlying symmetries, specifically in lowering the required quantum resources and in reducing anticipated errors that take the simulation out of the physical space. If the necessary entangling gates are not directly supported by the hardware, physics-aware mappings to qubits may, however, be advantageous for other aspects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Geographic patterns in morphometric and genetic variation for coyote populations with emphasis on southeastern coyotes

Prior to 1900, coyotes (Canis latrans) were restricted to the western and central regions of North America, but by the early 2000s, coyotes became ubiquitous throughout the eastern United States. Information regarding morphological and genetic structure of coyote populations in the southeastern United States is limited, and where data exist, they are rarely compared to those from other regions of North America. We assessed geographic patterns in morphology and genetics of coyotes with special consideration of coyotes in the southeastern United States. Mean body mass of coyote populations increased along a west-to-east gradient, with southeastern coyotes being intermediate to western and northeastern coyotes. Similarly, principal component analysis of body mass and linear body measurements suggested that southeastern coyotes were intermediate to western and northeastern coyotes in body size but exhibited shorter tails and ears from other populations. Genetic analyses indicated that southeastern coyotes represented a distinct genetic cluster that differentiated strongly from western and northeastern coyotes. We postulate that southeastern coyotes experienced lower immigration from western populations than did northeastern coyotes, and over time, genetically diverged from both western and northeastern populations. Coyotes colonizing eastern North America experienced different selective pressures than did stable populations in the core range, and we offer that the larger body size of eastern coyotes reflects an adaptation that improved dispersal capabilities of individuals in the expanding range.

59 BASIC BIOLOGICAL SCIENCES↗