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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

QCD evolution of entanglement entropy

Entanglement entropy has emerged as a novel tool for probing nonperturbative quantum chromodynamics (QCD) phenomena, such as color confinement in protons. While recent studies have demonstrated its significant capability in describing hadron production in deep inelastic scatterings, the QCD evolution of entanglement entropy remains unexplored. Here, in this work, we investigate the differential rapidity-dependent entanglement entropy within the proton and its connection to final-state hadrons, aiming to elucidate its QCD evolution. Our analysis reveals a strong agreement between the rapidity dependence of von Neumann entropy, obtained from QCD evolution equations, and the corresponding experimental data on hadron entropy. These findings provide compelling evidence for the emergence of a maximally entangled state, offering new insights into the nonperturbative structure of protons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Inference of Chromosome-Length Haplotypes Using Genomic Data of Three or a Few More Single Gametes

Compared with genomic data of individual markers, haplotype data provide higher resolution for DNA variants, advancing our knowledge in genetics and evolution. Although many computational and experimental phasing methods have been developed for analyzing diploid genomes, it remains challenging to reconstruct chromosome-scale haplotypes at low cost, which constrains the utility of this valuable genetic resource. Gamete cells, the natural packaging of haploid complements, are ideal materials for phasing entire chromosomes because the majority of the haplotypic allele combinations has been preserved. Therefore, compared with the current diploid-based phasing methods, using haploid genomic data of single gametes may substantially reduce the complexity in inferring the donor’s chromosomal haplotypes. In this study, we developed the first easy-to-use R package, Hapi, for inferring chromosome-length haplotypes of individual diploid genomes with only a few gametes. Hapi outperformed other phasing methods when analyzing both simulated and real single gamete cell sequencing data sets. The results also suggested that chromosome-scale haplotypes may be inferred by using as few as three gametes, which has pushed the boundary to its possible limit. The single gamete cell sequencing technology allied with the cost-effective Hapi method will make large-scale haplotype-based genetic studies feasible and affordable, promoting the use of haplotype data in a wide range of research.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Origin of light-induced metastability in ZrTe 5

Here we study the nonequilibrium electronic structure of a model Dirac semimetal ZrTe 5 by using time-and-angle resolved photoemission spectroscopy and density functional theory–based electron and phonon calculations. By measuring the electronic dispersion near the Γ point at time delays up to 10 picoseconds, we discovered that the band spectral weight does not recover during the measured temporal window, revealing the existence of a light-induced metastable state in the electronic structure of this material. Our calculations find that the photoexcited A 1⁢g phonon mode leads to a band renormalization that both supports our experimental observations at the zone center and predicts changes to the band structure outside of our experimental window, ultimately showing the evolution from a direct to an indirect gap semimetal; such band renormalization dramatically reduces the electron-hole recombination rate giving rise to the metastability in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Crystal plasticity finite element simulation of lattice rotation and x-ray diffraction during laser shock compression of tantalum

Here we present a crystal plasticity model tailored for high-pressure, high-strain-rate conditions that uses a multiscale treatment of dislocation-based slip kinetics. We use this model to analyze the pronounced plasticity-induced lattice rotations observed in shock-compressed polycrystalline tantalum via in situ x-ray diffraction. By making direct comparisons between experimentally measured and simulated texture evolution, we can explain how the details of the underlying slip kinetics control the degree of lattice rotation that ensues. Specifically, we show that only the highly nonlinear kinetics caused by dislocation nucleation can explain the magnitude of the rotation observed under shock compression. We demonstrate a good fit between our crystal plasticity model and x-ray diffraction data and exploit the data to quantify the dislocation nucleation rates that are otherwise poorly constrained by experiment in the dynamic compression regime.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Computational characterization of the secondary droplets formed during the impingement of a train of ethanol drops

This paper uniquely characterizes the secondary droplets formed during the impingement of a train of ethanol drops, using three-dimensional direct numerical simulations performed under conditions studied experimentally by Yarin and Weiss. Our numerical results have been previously validated against experimental data demonstrating the ability to accurately capture the splashing dynamics. In this work, the predictive ability of the model is leveraged to gain further insight into secondary droplet formation. We present a robust post-processing algorithm, which scrutinizes the liquid volume fraction field in the volume-of-fluid method and quantifies the number, volume and velocity of secondary droplets. The high-resolution computational simulations enable secondary droplet characterization within close proximity of the impingement point at small length and time scales, which is extremely challenging to achieve experimentally. By studying the temporal evolution of secondary droplet formation, direct connections are made between liquid structures seen in the simulation and the instantaneous distribution of secondary droplets, leading to detailed insight into the instability-driven breakup process of lamellae. Time-averaged secondary droplet characteristics are also studied to describe the global distribution of secondary droplets. Such analysis is vital to understanding fuel drop impingement in direct injection engines, facilitating the development of highly accurate spray–wall interaction models for use in Lagrangian solvers.

42 ENGINEERING↗
DOE OSTI2019

On our Limited Understanding of Electrodeposition

The energy density of electrodeposition reactions makes them attractive for energy storage. Although its scientific inquiries nearly date back to the inception of electrochemistry, its behavior at microscopic dimensions (relevant to battery application) is mysteriously uncontrollable. We examine experimental reports of singular spatiotemporal evolutions with a hope to identify universality in deposition patterns. We conclude that a macroscopic mass transport instability cannot account for various growth morphologies and alludes to poorly understood materials interplay at smaller scales. We summarize representative characteristics of electrodeposition to encourage mechanistic investigations.

25 ENERGY STORAGE↗
NASA NTRS1977

What the exploration of Mars tells us about earth

Data obtained from the Viking missions to Mars have lead to comparisons between characteristics of that planet and certain aspects of earth. Topics discussed include: thermal and compositional evolution of the planets' interiors, the origin of their atmospheres, the history of their fluid environments, the evolution of organic material, and climatic changes. Examples of convective and magmatic activity on the crusts of the two planets are contrasted; outgassing evidenced in the crustal zones is related to the evolution of atmosphere. Analysis of experimental degassing of meteorites provides further insight into the origin and composition of planetary atmospheres. Attributes of the Martian surface, which is apparently an oxidizing rather than reducing medium, are reviewed, and explanations proposed to account for its lack of an organic richness comparable to that found on earth. Data on long-range climatic changes on earth, related to precession, obliquity, and eccentricity of the planet, may contribute to understanding of the Martian polar caps, and vice versa.

Rasool, S. I.↗
NASA NTRS1987

A NASA initiative: Software engineering for reliable complex systems

The objective is the development of methods, technology, and skills that will enable NASA to cost-effectively specify, build, and manage reliable software which can evolve and be maintained over an extended period. The need for such software is rooted in the increasing integration of software and computing components into NASA systems. Current NASA Software Engineering expertise was applied toward some of the largest reliable systems including: shuttle launch; ground support; shuttle simulation; minor control; satellite tracking; and scientific data systems. Unfortunately, no theory exists for reliable complex software systems. NASA is seeking to fill this theoretical gap through a number of approaches. One such approach is to conduct research on theoretical foundations for managing complex software systems. It includes: communication models, new and modified paradigms, and life-cycle models. Another approach is research in the theoretical foundations for reliable software development and validation. It focuses upon formal specifications, programming languages, software engineering systems, software reuse, formal verification, and software safety. Further approaches involve benchmarking a NASA software environment, experimentation within the NASA context, evolution of present NASA methodology, and transfer of technology to the space station software support environment.

Holcomb, Lee B.↗
NASA NTRS1989

A mechanics framework for a progressive failure methodology for laminated composites

A laminate strength and life prediction methodology has been postulated for laminated composites which accounts for the progressive development of microstructural damage to structural failure. A damage dependent constitutive model predicts the stress redistribution in an average sense that accompanies damage development in laminates. Each mode of microstructural damage is represented by a second-order tensor valued internal state variable which is a strain like quantity. The mechanics framework together with the global-local strategy for predicting laminate strength and life is presented in the paper. The kinematic effects of damage are represented by effective engineering moduli in the global analysis and the results of the global analysis provide the boundary conditions for the local ply level stress analysis. Damage evolution laws are based on experimental results.

Harris, Charles E.↗
NASA NTRS1991

Excited state dynamics of thulium ions in yttrium aluminum garnets

The processes that take place in the excited states of a trivalent Thulium (Tm) ion in an Yttrium Aluminum Garnet (YAG) crystal, being relevant to the use of this system for laser applications, have been the object of several studies. We have reexamined this system focusing our attention on the dynamics of Tm following its excitation in the H-3(sub 4) level. Under these conditions the system relaxes through a cross-relaxation process. H-3(sub 4) yields F-3(sub 4), H-3(sub 6) yields F-3(sub 4), whose rate depends upon both the concentration of the Tm ion and the temperature of the crystal. The excitation spectrum obtained by monitoring the 1.8 micron emission of Tm (due to the F-3(sub 4) yields H-3(sub 6) transition) indicates an increase in the contribution to this emission from the H-3(sub 4) level relative to the H-3(sub 5) level as the Tm concentration increases; this shows the increased role played by the H-3(sub 4) level in pumping the infrared emission. Correspondingly, the duration of the luminescence originating in the H-3(sub 4) level is shortened as the concentration of Tm increases. The concentration quenching of this lifetime can be fit to a model which assumes that the cross-relaxation is due to a dipole-dipole interaction; from this fit, the intrinsic Tm lifetime in the absence of cross relaxation can be derived. We have used this lifetime to calculate the rate of the cross-relaxation process. We have evaluated this rate as a function of the temperature and found it to be fastest at 77 K. We have also calculated the microscopic interaction parameters for the cross-relaxation process by using two independent experimental features: (1) the time evolution of the emission from the H-3(sub 4) level; and (2) the spectral overlap between the H-3(sub 4) yields F-3(sub 4) emission and the H-3(sub 6) yields F-3(sub 4) absorption. We have also considered the migration of excitation among the Tm ions in the F-3(sub 4) level and calculated the relevant microparameter by the use of the relevant spectral overlap. The data are consistent with the model in which the Tm ions, once excited into the H-3(sub 4) level decay by cross-relaxation to the F-3(sub 4), and then transfer rapidly their energy to other Tm ions.

Armagan, G.↗
NASA NTRS2014

Self-Pressurization and Spray Cooling Simulations of the Multipurpose Hydrogen Test Bed (MHTB) Ground-Based Experiment

This paper presents a CFD (computational fluid dynamics) model for simulating the self-pressurization of a large scale liquid hydrogen storage tank. In this model, the kinetics-based Schrage equation is used to account for the evaporative and condensing interfacial mass flows. Laminar and turbulent approaches to modeling natural convection in the tank and heat and mass transfer at the interface are compared. The flow, temperature, and interfacial mass fluxes predicted by these two approaches during tank self-pressurization are compared against each other. The ullage pressure and vapor temperature evolutions are also compared against experimental data obtained from the MHTB (Multipuprpose Hydrogen Test Bed) self-pressurization experiment. A CFD model for cooling cryogenic storage tanks by spraying cold liquid in the ullage is also presented. The Euler- Lagrange approach is utilized for tracking the spray droplets and for modeling interaction between the droplets and the continuous phase (ullage). The spray model is coupled with the VOF (volume of fluid) model by performing particle tracking in the ullage, removing particles from the ullage when they reach the interface, and then adding their contributions to the liquid. Droplet ullage heat and mass transfer are modeled. The flow, temperature, and interfacial mass flux predicted by the model are presented. The ullage pressure is compared with experimental data obtained from the MHTB spray bar mixing experiment. The results of the models with only droplet/ullage heat transfer and with heat and mass transfer between the droplets and ullage are compared.

cryogenic fluid storage↗
NASA NTRS2004

Sensitivity of Simulated Warm Rain Formation to Collision and Coalescence Efficiencies, Breakup, and Turbulence: Comparison of Two Bin-Resolved Numerical Models

Numerical models that resolve cloud particles into discrete mass size distributions on an Eulerian grid provide a uniquely powerful means of studying the closely coupled interaction of aerosols, cloud microphysics, and transport that determine cloud properties and evolution. However, such models require many experimentally derived paramaterizations in order to properly represent the complex interactions of droplets within turbulent flow. Many of these parameterizations remain poorly quantified, and the numerical methods of solving the equations for temporal evolution of the mass size distribution can also vary considerably in terms of efficiency and accuracy. In this work, we compare results from two size-resolved microphysics models that employ various widely-used parameterizations and numerical solution methods for several aspects of stochastic collection.

Fridlind, Ann↗
DOE OSTI2025

Unraveling the Surface Termination and Evolution of Surface States for Electrocatalyst PtSn 4 in Alkaline HER

Semimetal PtSn 4 has been experimentally demonstrated as a promising topological electrocatalyst for the hydrogen evolution reaction (HER) under both acidic and alkaline conditions. While two possible mechanisms have been proposed to explain its activity, the role of its surface states in HER remains unclear. It is indeed in question how the surface states of this alloy evolve as HER proceeds. In this study, we investigate the surface termination that sustains conducting surface states on PtSn 4 , and we track their evolution during HER catalysis. We show that a reconstructed surface with a Sn-poor termination reproduces the scanning tunneling microscopy pattern observed in experiments and sustains a conducting surface. Through phase diagram and geometric structure analysis, we outline the HER profile following the Volmer–Heyrovsky mechanism. As hydrogen atoms adsorb onto the surface, the structure undergoes further reconstruction to an equilibrium phase with a coverage of two hydrides per unit cell. Meanwhile, the surface electronic bands evolve in response to interactions with the adsorbed hydrogen atoms. A hybridization diagram is further proposed for understanding the surface state evolution based on wave function and chemical bonding analyses. While the Pt atoms serve as conventional sites for hydrogen binding, the surface states of PtSn 4 are essential for stabilizing the hydrogen antibonding states via in-phase electronic interactions with the Sn components. This stabilization results in frontier surface bands that are responsible for driving the HER catalysis. Here, our findings provide a detailed description for the direct involvement of surface states on PtSn4 when employed as a catalyst for HER.

catalysts↗
DOE OSTI2017

Understanding the evolution of anomalous anharmonicity in Bi 2 Te 3 - x Se x

The anharmonic effect in thermoelectrics has been a central topic for decades in both condensed matter physics and material science. However, despite the long-believed strong and complex anharmonicity in the Bi 2 Te 3-x Se x series, experimental verification of anharmonicity and its evolution with doping remains elusive. We fill this important gap with high-resolution, temperature-dependent Raman spectroscopy in high-quality single crystals of Bi 2 Te , Bi 2 Te 2 Se , and Bi 2 Se 3 over the temperature range from 4 to 293 K. Klemens's model was employed to explain the renormalization of their phonon linewidths. The phonon energies of Bi 2 Se 3 and Bi 2 Te 3 are analyzed in detail from three aspects: lattice expansion, cubic anharmonicity, and quartic anharmonicity. For the first time, we explain the evolution of anharmonicity in various phonon modes and across the series. Lastly, in particular, we find that the interplay between cubic and quartic anharmonicity is governed by their distinct dependence on the phonon density of states, providing insights into anomalous anharmonicity designing of new thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effects of plasma turbulence on the nonlinear evolution of magnetic island in tokamak

Magnetic islands (MIs), resulting from a magnetic field reconnection, are ubiquitous structures in magnetized plasmas. In tokamak plasmas, recent researches suggested that the interaction between an MI and ambient turbulence can be important for the nonlinear MI evolution, but a lack of detailed experimental observations and analyses has prevented further understanding. Here, we provide comprehensive observations such as turbulence spreading into an MI and turbulence enhancement at the reconnection site, elucidating intricate effects of plasma turbulence on the nonlinear MI evolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2006

The Evolution of the EH4 Chondrite Indarch at High Pressure and Temperature: The First Experimental Results

Chondrite groups are characterized by variations in bulk composition and oxidation state, illustrating in part heterogeneity in the early solar nebula. Planetary accretion could be explained by at least two different scenarios: the homogeneous [1] and heterogeneous accretion models [2, 3]. In particular, for the formation of the Earth, some studies (e.g. [2, 3]) assume that one component is highly reduced material comparable to enstatite chondrites, devoid of volatile elements but containing all other elements in C1 abundance ratios. To derive constraints on the understanding of early differentiation processes, studies of the silicate phase relations and their interactions with metal, at relevant P-T-fO2, are required. Melting relations and equilibrium partitioning behaviour have been studied on peridotitic and chondritic starting compositions at pressures and temperatures corresponding to the transition zone and lower mantle [4, 5, 6]. However, enstatite chondrites, which are highly reduced primitive meteorites, have not yet been studied experimentally under such conditions. Thus, multianvil experiments have been performed at 20-25 GPa and 2000-2400 C on the EH4 chondrite Indarch.

Berthet, S.↗