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DOE OSTI2022

Filming movies of attosecond charge migration in single molecules with high harmonic spectroscopy

Electron migration in molecules is the progenitor of chemical reactions and biological functions after light-matter interaction. Following this ultrafast dynamics, however, has been an enduring endeavor. Here we demonstrate that, by using machine learning algorithm to analyze high-order harmonics generated by two-color laser pulses, we are able to retrieve the complex amplitudes and phases of harmonics of single fixed-in-space molecules. These complex dipoles enable us to construct movies of laser-driven electron migration after tunnel ionization of N 2 and CO 2 molecules at time steps of 50 attoseconds. Moreover, the angular dependence of the migration dynamics is fully resolved. By examining the movies, we observe that electron holes do not just migrate along the laser polarization direction, but may swirl around the atom centers. Our result establishes a general scheme for studying ultrafast electron dynamics in molecules, paving a way for further advance in tracing and controlling photochemical reactions by femtosecond lasers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Fundamental insights about interlayer cation migration in Li-ion electrodes at high states of charge

We present that one approach to increasing the capacity of Li-ion batteries is to expand the usable voltage range over which the battery is cycled by charging the cathode to higher voltages. Layered intercalation compounds commonly used as cathodes in Li-ion batteries, however, can become susceptible to irreversible structural changes at high states of charge due to cation migration to the emptied Li layers. Here we report on the discovery of a strong correlation between the position of the Fermi level and the energy barrier for cation migration to the Li layers of fully charged layered intercalation compounds. Since the identity of the transition metal strongly influences the Fermi level, this discovery suggests that cation migration can be suppressed at high states of charge using targeted alloying strategies. First-principles calculations indicate that an increase in the concentration of Ni relative to Co or Mn should reduce, or even impede, interlayer migration in layered oxides. Lastly, the insights of this study pave the way for the discovery of layered intercalation compounds that can approach their theoretical capacities in practice.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Computational study of inertial migration of prolate particles in a straight rectangular channel

Inertial migration of spherical particles has been investigated extensively using experiments, theory, and computational modeling. Yet, a systematic investigation of the effect of particle shape on inertial migration is still lacking. Herein, we numerically mapped the migration dynamics of a prolate particle in a straight rectangular microchannel using smoothed particle hydrodynamics at moderate Reynolds number flows. After validation, we applied our model to 2:1 and 3:1 shape aspect ratio particles at multiple confinement ratios. Their effects on the final focusing position, rotational behavior, and transitional dynamics were studied. In addition to the commonly reported tumbling motion, for the first time, we identified a new logrolling behavior of a prolate ellipsoidal particle in the confined channel. This new behavior occurs when the confinement ratio is above an approximate threshold value of K = 0.72. Our microfluidic experiments using cell aggregates with similar shape aspect ratio and confinement ratio confirmed this new predicted logrolling motion. In this study, we also found that the same particle can undergo different rotational modes, including kayaking behavior, depending on its initial cross-sectional position and orientation. Furthermore, we examined the migration speed, angular velocity, and rotation period as well as their dependence on both particle shape aspect ratio and confinement ratio. Our findings are especially relevant to the applications where particle shape and alignment are used for sorting and analysis, such as the use of barcoded particles for biochemical assays through optical reading, or the shape-based enrichment of microalgae, bacteria, and chromosomes.

42 ENGINEERING↗

DOE OSTI2022

Clump survival and migration in VDI galaxies: an analytical model versus simulations and observations

ABSTRACT We address the nature of the giant clumps in high-z galaxies that undergo violent disc instability, distinguishing between long-lived and short-lived clumps. We study the evolution of long-lived clumps during migration through the disc via an analytical model tested by simulations and confront theory with CANDELS-HST observations. The clump ‘bathtub’ model, which considers gas and stellar gain and loss, involves four parameters: the accretion efficiency α, the star formation rate (SFR) efficiency ϵd, and the outflow mass-loading factors for gas and stars, η and ηs. The corresponding time-scales are comparable to the migration time, two-three orbital times. The accretion-rate dependence on clump mass, gas, and stars, allows an analytical solution involving exponential growing and decaying modes. For the fiducial parameter values there is a main evolution phase where the SFR and gas mass are constant and the stellar mass is rising linearly with time. This makes the inverse specific SFR an observable proxy for clump age. When η or ϵd are high, or α is low, the decaying mode induces a decline of SFR and gas mass till the migration ends. Later, the masses and SFR approach an hypothetical exponential growth with a constant specific SFR. The model matches simulations with different, moderate feedbacks, both in isolated and cosmological settings. The observed clumps agree with our predictions, indicating that the massive clumps are long-lived and migrating. A challenge is to model feedback that is non-disruptive in massive clumps but suppresses SFR to match the galactic stellar-to-halo mass ratio.

Dekel, Avishai↗

DOE OSTI2022

Turning points in the age–metallicity relations – created by late satellite infall and enhanced by radial migration

ABSTRACT The present-day age–metallicity relation (AMR) is a record of the star formation history of galaxies, as this traces the chemical enrichment of the gas over time. We use a zoomed-in cosmological simulation that reproduces key signatures of the Milky Way (MW), g2.79e12 from the NIHAO-UHD project, to examine how stellar migration and satellite infall shape the AMR across the disc. We find in the simulation, similar to the MW, the AMR in small spatial regions (R, z) shows turning points that connect changes in the direction of the relations. The turning points in the AMR in the simulation are a signature of late satellite infall. This satellite infall has a mass radio similar as that of the Sagittarius dwarf to the MW (∼0.001). Stars in the apex of the turning points are young and have nearly not migrated. The late satellite infall creates the turning points via depositing metal-poor gas in the disc, triggering star formation of stars in a narrow metallicity range compared to the overall AMR. The main effect of radial migration on the AMR turning points is to widen the metallicity range of the apex. This can happen when radial migration brings stars born from the infallen gas in other spatial bins, with slightly different metallicities, into the spatial bin of interest. These results indicate that it is possible that the passage of the Sagittarius dwarf galaxy played a role in creating the turning points that we see in the AMR in the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Steelhead ( Oncorhynchus mykiss ) lineages and sexes show variable patterns of association of adult migration timing and age‐at‐maturity traits with two genomic regions

Abstract As life history diversity plays a critical role in supporting the resilience of exploited populations, understanding the genetic basis of those life history variations is important for conservation management. However, effective application requires a robust understanding of the strength and universality of genetic associations. Here, we examine genetic variation of single nucleotide polymorphisms in genomic regions previously associated with migration phenology and age‐at‐maturity in steelhead ( Oncorhynchus mykiss ) from the Columbia River. We found chromosome 28 markers (GREB1L, ROCK1 genes) explained significant variance in migration timing in both coastal and inland steelhead. However, strength of association was much greater in coastal than inland steelhead ( R 2 0.51 vs. 0.08), suggesting that genomic background and challenging inland migration pathways may act to moderate effects of this region. Further, we found that chromosome 25 candidate markers (SIX6 gene) were significantly associated with age and size at first return migration for inland steelhead, and this pattern was mediated by sex in a predictable pattern (males R 2 = 0.139–0.170; females R 2 = 0.096–0.111). While this encourages using these candidate regions in predicting life history characteristics, we suggest that stock‐specific associations and haplotype frequencies will be useful in guiding implementation of genetic assays to inform management.

Willis, Stuart C.↗

DOE OSTI2022

Theoretical analysis of the role of complex transition dipole phase in XUV transient-absorption probing of charge migration

We theoretically investigate the role of complex dipole phase in the attosecond probing of charge migration. The iodobromoacetylene ion (ICCBr + ) is considered as an example, in which one can probe charge migration by accessing both the iodine and bromine ends of the molecule with different spectral windows of an extreme-ultraviolet (XUV) pulse. The analytical expression for transient absorption shows that the site-specific information of charge migration is encoded in the complex phase of cross dipole products for XUV transitions between the I-4 d and Br-3 d spectral windows. Ab-initio quantum chemistry calculations on ICCBr + reveal that there is a constant π phase difference between the I-4 d and Br-3 d transient-absorption spectral windows, irrespective of the fine-structure energy splittings. Transient absorption spectra are simulated with a multistate model including the complex dipole phase, and the results correctly reconstruct the charge-migration dynamics via the quantum beats in the two element spectral windows, exhibiting out-of-phase oscillations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Multiscale Modeling of CO 2 Migration and Trapping in Fractured Reservoirs with Validation by Model Comparison and Real-Site Applications (Final Technical Report)

This report documents the accomplishments achieved during the project titled “Multiscale Modeling of CO 2 Migration and Trapping in Fractured Reservoirs with Validation by Model Comparison and Real-Site Applications” funded by the US Department of Energy, Office of Fossil Energy. The objectives of the project were to develop modeling capabilities for predicting CO 2 and brine migration in fractured reservoirs during geologic carbon storage and to investigate the feasibility of carbon storage in fractured reservoirs using the newly developed modeling capabilities. To achieve these objectives new mass transfer functions were developed to adapt existing dual-continuum approaches – a commonly used approach in hydrocarbon reservoir modeling – to the CO 2 -brine system. In the dual-continuum approach the undisturbed rock matrix and the fractures are modeled as two separate continua, which are coupled through mass exchange of CO 2 and brine between the two continua. Mass transfer functions represent the mass exchange between fractures and the rock matrix, without requiring highly resolved numerical grids of individual fractures, thus allowing large modeling domains relevant to geologic carbon storage questions (tens of meters to hundreds of kilometers). Mass transfer functions for the exchange of both free-phase CO 2 and brine between fractures and rock matrix were developed for both the injection phase and the post-injection phase. During the injection phase the fractures are filled with CO 2 , while the rock matrix is initially filled with brine. Therefore, a mass transfer function was developed that is based on vertical displacement of brine by CO 2 in the rock matrix due to gravitational forces. Once CO 2 injection ceases and CO 2 migrates away from the direct vicinity of the injection site, the fractures will begin to re-fill with brine, while the rock matrix will have high CO 2 saturations. For these conditions a mass transfer functions was developed that is based on spontaneous imbibition, as the pore spaces in the rock matrix are much smaller than in the fractures. For formations with low permeability or high capillary entry pressure of the rock matrix, free-phase CO 2 may not be able to enter the rock matrix. However, free-phase CO 2 at the interface between fractures and rock matrix can dissolve into brine resident in the rock matrix. Therefore, additional mass transfer functions were developed based on aqueous-phase diffusion of CO 2 through the rock matrix. These mass transfer functions are based on existing solutions for diffusion and were expanded to be applicable to a variety of block shapes relevant to dual-continuum modeling. Implementations of the newly developed mass transfer functions showed that they give accurate results when compared to highly resolved models. In addition to developing new transfer functions, a new vertically-integrated dual-continuum modeling framework was developed. This development takes advantage of fast vertical segregation of CO 2 and brine in the fractures due to the density difference between CO 2 and brine and the high permeability of the fractures. Therefore, a vertically-integrated vertical equilibrium model for the fractures is coupled with a vertically-distributed model for the rock matrix. The newly developed approach significantly reduces the computational effort, but is only accurate for fracture permeabilities of 100 mD or higher. Finally, the newly developed models were applied to real and hypothetical geologic carbon storage sites to investigate the feasibility of using fractured reservoirs for carbon storage. The general results were, that storage of CO 2 – both as free-phase and dissolved – is feasible, but that storage capacities are likely lower than in unfractured systems. While the high permeability of the fractures reduces the injection pressure (or permits higher injection rates), fast migration of CO 2 may limit the overall storage volume, because CO 2 may escape laterally with not enough of the rock matrix being swept for effective storage.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2021

Knowledge Management Analysis for Content Migration

This Content Migration Plan provides a framework and methodology for managing and executing the migration of content to the NEFC Program’s on-premises SharePoint 2016 instance, as well as guidelines regarding how to ensure that Knowledge Management Program content, both during and after the migration, is tagged properly. Analysis continues to develop a migration plan for a SharePoint Online instance in a Cloud environment.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2021

Outward Migration of Super-Jupiters

We report recent simulations show that giant planets of about 1 M J migrate inward at a rate that differs from the type II prediction. Here we show that at higher masses, planets migrate outward. Our result differs from previous ones because of our longer simulation times, lower viscosity, and boundary conditions that allow the disk to reach a viscous steady state. We show that, for planets on circular orbits, the transition from inward to outward migration coincides with the known transition from circular to eccentric disks that occurs for planets more massive than a few Jupiters. In an eccentric disk, the torque on the outer disk weakens due to two effects: the planet launches weaker waves, and those waves travel further before damping. As a result, the torque on the inner disk dominates, and the planet pushes itself outward. Our results suggest that the many super-Jupiters observed by direct imaging at large distances from the star may have gotten there by outward migration.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1972

Methods of quantitative and qualitative analysis of bird migration with a tracking radar

Methods of analyzing bird migration by using tracking radar are discussed. The procedure for assessing the rate of bird passage is described. Three topics are presented concerning the grouping of nocturnal migrants, the velocity of migratory flight, and identification of species by radar echoes. The height and volume of migration under different weather conditions are examined. The methods for studying the directions of migration and the correlation between winds and the height and direction of migrating birds are presented.

Bruderer, B.↗

NASA NTRS1979

The migration of fluid droplets and their interactions in a thermal gradient

When materials are processed in free fall, buoyant forces will be substantially reduced. Thus, the buoyant migration of droplets and bubbles which normally occurs on earth is expected to be overshadowed by migration due to other mechanisms in space processing. In particular, capillary forces on droplets due to the variation of interfacial tension around their periphery will play a significant role in governing their motion in space. While such interfacial tension gradients can be caused by thermal, compositional, and/or electrical gradients in the continuous phase, thermal gradients are convenient to use in controlled experimentation. On earth, due to interference from buoyant effects, it is difficult to study thermocapillary migration in sufficient detail. Also, the effects of a thermal gradient on the interactions among droplets are hard to study on Earth. Thus, an orbital facility for conducting experiments on the migration and interactions of fluid droplets in a continuous phase due to the action of a thermal gradient appears attractive.

Subramanian, R. S.↗

NASA NTRS1988

Process migration in UNIX environments

To support process migration in UNIX environments, the main problem is how to encapsulate the location dependent features of the system in such a way that a host independent virtual environment is maintained by the migration handlers on the behalf of each migrated process. An object-oriented approach is used to describe the interaction between a process and its environment. More specifically, environmental objects were introduced in UNIX systems to carry out the user-environment interaction. The implementation of the migration handlers is based on both the state consistency criterion and the property consistency criterion.

Lu, Chin↗

NASA NTRS1996

Thermocapillary Bubble Migration: Thermal Boundary Layers for Large Marangoni Numbers

The migration of an isolated gas bubble in an immiscible liquid possessing a temperature gradient is analyzed in the absence of gravity. The driving force for the bubble motion is the shear stress at the interface which is a consequence of the temperature dependence of the surface tension. The analysis is performed under conditions for which the Marangoni number is large, i.e. energy is transferred predominantly by convection. Velocity fields in the limit of both small and large Reynolds numbers are used. The thermal problem is treated by standard boundary layer theory. The outer temperature field is obtained in the vicinity of the bubble. A similarity solution is obtained for the inner temperature field. For both small and large Reynolds numbers, the asymptotic values of the scaled migration velocity of the bubble in the limit of large Marangoni numbers are calculated. The results show that the migration velocity has the same scaling for both low and large Reynolds numbers, but with a different coefficient. Higher order thermal boundary layers are analyzed for the large Reynolds number flow field and the higher order corrections to the migration velocity are obtained. Results are also presented for the momentum boundary layer and the thermal wake behind the bubble, for large Reynolds number conditions.

Balasubramaniam, R.↗

NASA NTRS2005

Space-based Remote Sensing: A Tool for Studying Bird Migration Across Multiple Scales

The study of bird migration on a global scale is one of the compelling and challenging problems of modern biology with major implications for human health and conservation biology. Migration and conservation efforts cross national boundaries and are subject to numerous international agreements and treaties. Space based technology offers new opportunities to shed understanding on the distribution and migration of organisms on the planet and their sensitivity to human disturbances and environmental changes. Our working hypothesis is that individual organism biophysical models of energy and water balance, driven by satellite measurements of spatio-temporal gradients in climate and habitat, will help us to explain the variability in avian species richness and distribution. Further, these models provide an ecological forecasting tool for science and application users to visualize the possible consequences of loss of wetlands, flooding, or other natural disasters such as hurricanes on avian biodiversity and bird migration.

Smith, James A.↗

NASA NTRS2008

Space-based Ornithology-Studying Bird Migration and Environmental Change in North America

Natural fluctuations in the availability of critical stopover sites coupled with anthropogenic destruction of wetlands, land-use change, and anticipated losses due to climate change present migratory birds with a formidable challenge. We have developed an individual-based, spatially explicit bird migration model that simulates the migration routes, timing and energy budgets of individual birds under dynamic weather and land surface conditions. Our model incorporates biophysical constraints, individual bird energy status, bird behavior, and flight aerodynamics. We model the speed, direction, and timing of individual birds moving through a user specified Lagrangian grid. The model incorporates environmental properties including wind speed and direction, topography, dynamic hydrologic properties of the landscape, and environmental suitability. The model is driven by important variables estimated from satellite observations of the land surface, by data assimilation products from weather and climate models, and biological field data. We illustrate the use of the model to study the impact of both short- and long-term environmental variatios, e.g. climate, drought, anthropogenic, on migration timing (phenology), spatial pattern, and fitness (survival and reproductive success). We present several theoretical simulations of the spring migration of Pectoral Sandpiper (Calidris melanotos) in North America with emphasis on the Central flyway from the Gulf of Mexico to Alaska.

Smith, James↗

NASA NTRS2015

Simulation of Delamination-Migration and Core Crushing in a CFRP Sandwich Structure

Following the onset of damage caused by an impact load on a composite laminate structure, delaminations often form propagating outwards from the point of impact and in some cases can migrate via matrix cracks between plies as they grow. The goal of the present study is to develop an accurate finite element modeling technique for simulation of the delamination-migration phenomena in laminate impact damage processes. An experiment was devised where, under a quasi-static indentation load, an embedded delamination in the facesheet of a laminate sandwich specimen migrates via a transverse matrix crack and then continues to grow on a new ply interface. The quasistatic nature of the indentation results in structural behavior equivalent to that seen in low-velocity impact and also allows for highly detailed real time damage characterization. Several finite element damage simulation methods were investigated. Comparing the experimental results with those of the different models reveals certain modeling features that are important to include in a numerical simulation of delamination-migration and some that may be neglected.

McElroy, M.↗

NASA NTRSDate not supplied

Climatic drivers of continental-scale bird migration in spring

Avian migration studies conventionally divide North America into three or four primary flyways.This strategy has been adopted for convenience or determined by the time-averaged movement patterns, so it may not adequately reflect the real temporal variability of bird migration phenology. Using a unique radar-based data set (NEXRAD) covering the contiguous U.S. (CONUS), and an objective regionalization approach, we have identified two regions with distinct interannual variability of spring migration. This two-region approach helped us to distinguish the climatic drivers of year-to-year variability specific to the western and eastern CONUS. For example, we identified an east-west dipole pattern in migratory behavior linked to atmospheric Rossby waves that appeared to be triggered by oceanic forcing in the tropical Pacific. Our results offer a new geographic framework that would facilitate exploring the climatic cues affecting the interannual variability of migration phenology at the continental scale.

Amin Dezfuli↗