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At least 379 records · Page 21

First-principles study of fission gas incorporation and migration in zirconium nitride

To evaluate the effectiveness of ZrN as a diffusion barrier against fission gases, we investigate in this paper the incorporation and migration of fission gas atoms, with a focus on Xe, in ZrN by first-principles calculations. The formations of point defects in ZrN, including vacancies, interstitials, divacancies, Frenkel pairs, and Schottky defects, are first studied. Among all the defects, the Schottky defect with two vacancies as first nearest neighbor is predicted to be the most favorable incorporation site for fission gas Xe in ZrN. The migration of Xe gas atom in ZrN is investigated through two diffusion mechanisms, i.e., interstitial and vacancy-assisted diffusions. The migration barrier of Xe gas atom through the intrinsic interstitials in ZrN is considerably lower than that through vacancies. Finally, therefore, at low temperatures fission gas Xe atoms diffuse mainly through interstitials in single crystal ZrN, whereas at high temperatures Xe may diffuse in ZrN assisted by vacancies.

36 MATERIALS SCIENCE↗

Effect of subsurface soil moisture variability and atmospheric conditions on methane gas migration in shallow subsurface

We report a major concern resulting from the increased use and production of natural gas has been how to mitigate fugitive greenhouse gas emissions (predominantly methane) from natural gas infrastructure (e.g., leaky shallow pipelines). Subsurface migration and atmospheric loading of methane from pipeline leakage is controlled by source configurations and subsurface soil conditions (e.g., soil heterogeneity and soil moisture) and are further affected by atmospheric conditions (e.g., wind and temperature). However, the transport and attenuation of methane under varying subsurface and atmospheric conditions are poorly understood, making it difficult to estimate leakage fluxes from methane concentration measurements at and above the soil surface. Based on a series of controlled bench-scale experiments using a large porous media tank interfaced with an open-return wind tunnel, this study investigated multiphase processes controlling migration of methane from a point source representing a buried pipeline leaking at fixed flow rate (kg/s) under various saturation and soil-texture conditions. In addition, potential effects of atmospheric boundary controls, wind (0.5 and 2.0 m s -1 ) and temperature (22 and 35 °C), were also examined. Results showed the distinct effects of soil heterogeneity and, to a varying degree, of soil moisture on surface methane concentrations. In addition, results also showed the pronounced effects of wind and, to a lesser degree, of temperature on surface methane concentrations in the presence of varying soil and moisture conditions. The observed subsurface methane profiles were simulated using the multiphase transport simulator TOUGH2-EOS7CA. Observed agreement between measured and simulated data demonstrates that for the conditions studied, multiphase migration of a multicomponent gas mixture (including methane) under density-dependent flow can be adequately represented with a Fickian advection-diffusion (or dispersion) model (ADM) framework. The dominant effect of saturation over the soil texture, could also be inferred from numerical characterization.

09 BIOMASS FUELS↗

Carbon-Ion Irradiation Suppresses Migration and Invasiveness of Human Pancreatic Carcinoma Cells MIAPaCa-2 via Rac1 and RhoA Degradation

Purpose: To investigate the mechanisms underlying the inhibition of cancer cell migration and invasion by carbon (C)-ion irradiation. Methods and Materials: Human pancreatic cancer cells MIAPaCa-2, AsPC-1, and BxPC-3 were treated by x-ray (4 Gy) or C-ion (0.5, 1, 2, or 4 Gy) irradiation, and their migration and invasion were assessed 2 days later. The levels of guanosine triphosphate (GTP)-bound Rac1 and RhoA were determined by the active GTPase pull-down assay with or without a proteasome inhibitor, and the binding of E3 ubiquitin ligase to GTP-bound Rac1 was examined by immunoprecipitation. Results: Carbon-ion irradiation reduced the levels of GTP-bound Rac1 and RhoA, 2 major regulators of cell motility, in MIAPaCa-2 cells and GTP-bound Rac1 in AsPC-1 and BxPC-3 cells. Proteasome inhibition reversed the effect, indicating that C-ion irradiation induced Rac1 and RhoA degradation via the ubiquitin (Ub)-proteasome pathway. E3 Ub ligase X-linked inhibitor of apoptosis protein (XIAP), which directly targets Rac1, was selectively induced in C-ion–irradiated MIAPaCa-2 cells and coprecipitated with GTP-bound Rac1 in C-ion–irradiated cells, which was associated with Rac1 ubiquitination. Cell migration and invasion reduced by C-ion radiation were restored by short interfering RNA–mediated XIAP knockdown, indicating that XIAP is involved in C-ion–induced inhibition of cell motility. Conclusion: In contrast to x-ray irradiation, C-ion treatment inhibited the activity of Rac1 and RhoA in MIAPaCa-2 cells and Rac1 in AsPC-1 and BxPC-3 cells via Ub-mediated proteasomal degradation, thereby blocking the motility of these pancreatic cancer cells.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Multidimensional molecular high-harmonic spectroscopy: A road map for charge migration studies

This work discusses recent experimental and theoretical analyses of high-harmonic spectroscopy in small molecules, with the aim of characterizing charge migration. We discuss the formulation of molecular high-harmonic spectra followed by methods to extract molecular-target-specific information, both in experiments and ab initio simulations. We present measured and simulated high-harmonic spectra from carbon dioxide and carbonyl sulfide to illustrate the necessity for multidimensional analyses for high-harmonic spectroscopies that include both the spectral amplitude and phase. Leveraging these results, we examine how such multidimensional analyses pave the way for the study of charge migration with high-harmonic spectroscopy and illustrate the beneficial role a static molecular feature can play when probing dynamics. Finally, we briefly expand our scope with an outlook on the critical role of integrating theoretical and experimental approaches, beyond just high-harmonic spectroscopy, for the development of versatile harmonic spectroscopic probes of charge migration.

74 ATOMIC AND MOLECULAR PHYSICS↗

Strain induced grain boundary migration effects on grain growth of an austenitic stainless steel during static and metadynamic recrystallization

Static and metadynamic recrystallization of an AISI 304L austenitic stainless steel was investigated at 1100 °C and 10{sup −} {sup 2} s{sup −} {sup 1} strain rate. The kinetics of recrystallization was determined through double hit compression tests. Two strain levels were selected for the first compression hit: ε{sub f} = 0.15 for static recrystallization (SRX) and 0.25 for metadynamic recrystallization (MDRX). Both the as-deformed and the recrystallized microstructures were investigated through optical microscopy and electron back-scattered diffraction (EBSD) technique. During deformation, strain induced grain boundary migration appeared to be significant, producing a square-like grain boundary structure aligned along the directions of the maximum shear stresses in compression. EBSD analysis revealed to be as a fundamental technique that the dislocation density was distributed heterogeneously in the deformed grains. Grain growth driven by surface energy reduction was also investigated, finding that it was too slow to explain the experimental data. Based on microstructural results, it was concluded that saturation of the nucleation sites occurred in the first stages of recrystallization, while grain growth driven by strain induced grain boundary migration (SIGBM) dominated the subsequent stages. - Highlights: • Recrystallization behavior of a stainless steel was investigated at 1100 °C. • EBSD revealed that the dislocation density distribution was heterogeneous during deformation. • Saturation of nucleation sites occurred in the first stages of recrystallization. • Strain induced grain boundary migration (SIGBM) effects were significant. • Grain growth driven by SIGBM dominated the subsequent stages.

36 MATERIALS SCIENCE↗

Expression of WNT genes in cervical cancer-derived cells: Implication of WNT7A in cell proliferation and migration

According to the multifactorial model of cervical cancer (CC) causation, it is now recognized that other modifications, in addition to Human papillomavirus (HPV) infection, are necessary for the development of this neoplasia. Among these, it has been proposed that a dysregulation of the WNT pathway might favor malignant progression of HPV-immortalized keratinocytes. The aim of this study was to identify components of the WNT pathway differentially expressed in CC vs. non-tumorigenic, but immortalized human keratinocytes. Interestingly, WNT7A expression was found strongly downregulated in cell lines and biopsies derived from CC. Restoration of WNT7A in CC-derived cell lines using a lentiviral gene delivery system or after adding a recombinant human protein decreases cell proliferation. Likewise, WNT7A silencing in non-tumorigenic cells markedly accelerates proliferation. Decreased WNT7A expression was due to hypermethylation at particular CpG sites. To our knowledge, this is the first study reporting reduced WNT7A levels in CC-derived cells and that ectopic WNT7A restoration negatively affects cell proliferation and migration. - Highlights: • WNT7A is expressed in normal keratinocytes or cervical cells without lesion. • WNT7A is significantly reduced in cervical cancer-derived cells. • Restoration of WNT7A expression in HeLa decreases proliferation and cell migration. • Silencing of WNT7A in HaCaT induces an increased proliferation and migration rate. • Decreased WNT7A expression in this model is due to hypermethylation.

60 APPLIED LIFE SCIENCES↗

Decreased proliferative, migrative and neuro-differentiative potential of postnatal rat enteric neural crest-derived cells during culture in vitro

A growing body of evidence supports the potential use of enteric neural crest-derived cells (ENCCs) as a cell replacement therapy for Hirschsprung's disease. Based on previous observations of robust propagation of primary ENCCs, as opposed to their progeny, it is suggested that their therapeutic potential after in vitro expansion may be restricted. We therefore examined the growth and differentiation activities and phenotypic characteristics of continuous ENCC cultures. ENCCs were isolated from the intestines of postnatal rats and were identified using an immunocytochemical approach. During continuous ENCC culture expansion, proliferation, migration, apoptosis, and differentiation potentials were monitored. The Cell Counting Kit-8 was used for assessment of ENCC vitality, Transwell inserts for cell migration, immunocytochemistry for cell counts and identification, and flow cytometry for apoptosis. Over six continuous generations, ENCC proliferation potency was reduced and with prolonged culture, the ratio of migratory ENCCs was decreased. The percentage of apoptosis showed an upward trend with prolonged intragenerational culture, but showed a downward trend with prolonged culture of combined generations. Furthermore, the percentage of peripherin{sup +} cells decreased whilst the percentage of GFAP{sup +} cells increased with age. The results demonstrated that alterations in ENCC growth characteristics occur with increased culture time, which may partially account for the poor results of proposed cell therapies. - Highlights: • Differences were identified between primary and daughter ENCCs. • Daughter ENCCs had reduced proliferation, migration and differentiation. • Daughter ENCCs also had increased apoptosis. • These altered characteristics warrant further investigation.

60 APPLIED LIFE SCIENCES↗

Reduction-Controlled Atomic Migration for Single Atom Alloy Library

Here, picturing the atomic migration pathways of catalysts in a reactive atmosphere is of central significance for uncovering the underlying catalytic mechanisms and directing the design of high-performance catalysts. Here, we describe a reduction-controlled atomic migration pathway that converts nanoparticles to single atom alloys (SAAs), which has remained synthetically challenging in prior attempts due to the elusive mechanism. We achieved this by thermally treating the noble-metal nanoparticles M (M = Ru, Rh, Pd, Ag, Ir, Pt, and Au) on metal oxide (CuO) supports with H2/Ar. Atomic-level characterization revealed such conversion as the synergistic consequence of noble metal-promoted H2 dissociation and concomitant CuO reduction. The observed atomic migration pathway offers an understanding of the dynamic mechanisms study of nanomaterials formation and catalyst design.

36 MATERIALS SCIENCE↗

Suppressing Cation Migration in Triple-Cation Lead Halide Perovskites

Ion migration represents an intrinsic instability of metal halide perovskite solar cells. In this work, we show that triple-cation FA x MA y Cs 1–x–y PbI 3 [FA + = (NH 2 ) 2 CH + , MA + = CH 3 NH 3 + ] active layers with mixed orthorhombic, post-perovskite (δ ortho -CsPbI 3 ), and cubic perovskite (α) phases (i.e., α/δ-phase FA x MA y Cs 1–x–y PbI 3 ) exhibit improved cation stability against applied bias relative to pure α-phase perovskites (i.e., FA 0.85 Cs 0.15 PbI 3 and FA 0.76 MA 0.15 Cs 0.09 PbI 3 ). Infrared photothermal heterodyne imaging and time-of-flight secondary ion mass spectrometry are used to visualize exclusive α-phase perovskite lateral device A + cation accumulation (depletion) at perovskite negative (positive) electrode interfaces. The resulting compositional heterogeneities lead to degradation. Operational stability testing of solar cells reveals similar degradation behavior; α/δ-phase FA x MA y Cs 1–x–y PbI 3 lateral devices/solar cells, by contrast, show improved stabilities. Enhanced α/δ-FA x MA y Cs 1–x–y PbI 3 stability is rationalized by δortho-phase inclusions, acting as barriers through which A + cations do not easily migrate. This study thus provides new insights into cation migration in FA x MAyCs 1–x–y PbI 3 perovskites and suggests a materials design strategy toward suppressing cation instabilities in hybrid perovskites.

14 SOLAR ENERGY↗

Hydrogen migration dynamics in hydrated Al clusters: The Al{sub 17}{sup (−)}·H{sub 2}O system as an example

The Al{sub m}{sup (−)}·(H{sub 2}O){sub n} systems are known to undergo water splitting processes in the gas phase giving H{sub k}Al{sub m}(OH){sub k}{sup (−)}·(H{sub 2}O){sub n−k} systems, which can generate H{sub 2}. The migration of H atoms from one Al atom to another on the cluster's surface is of critical importance to the mechanism of the complete H{sub 2} production process. We have applied a combination of Molecular Dynamics and Rice-Ramsperger-Kassel-Marcus theory including tunneling effects to study the gas-phase evolution of HAl{sub 17}(OH){sup (−)}, which can be considered a model system. First, we have performed an extensive search for local minima and the connecting saddle points using a density functional theory method. It is found that in the water-splitting process Al{sub 17}{sup (−)}·(H{sub 2}O) → HAl{sub 17}(OH){sup (−)}, the H atom which bonds to the Al cluster losses rather quickly its excess energy, which is easily “absorbed” by the cluster because of its flexibility. This fact ultimately determines that long-range hydrogen migration is not a very fast process and that, probably, tunneling only plays a secondary role in the migration dynamics, at least for moderate energies. Reduction of the total energy results in the process being very much slowed down. The consequences on the possible mechanisms of H{sub 2} generation from the interaction of Al clusters and water molecules are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lateral migration of a microdroplet under optical forces in a uniform flow

The behavior of a microdroplet in a uniform flow and subjected to a vertical optical force applied by a loosely focused Gaussian laser beam was studied numerically. The lattice Boltzmann method was applied to obtain the two-phase flow field, and the dynamic ray tracing method was adopted to calculate the optical force. The optical forces acting on the spherical droplets agreed well with the analytical values. The numerically predicted droplet migration distances agreed well with the experimentally obtained values. Simulations of the various flow and optical parameters showed that the droplet migration distance nondimensionalized by the droplet radius is proportional to the S number (z{sub d}/r{sub p} = 0.377S), which is the ratio of the optical force to the viscous drag. The effect of the surface tension was also examined. These results indicated that the surface tension influenced the droplet migration distance to a lesser degree than the flow and optical parameters. The results of the present work hold for the refractive indices of the mean fluid and the droplet being 1.33 and 1.59, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Fluorescence resonance energy transfer measured by spatial photon migration in CdSe-ZnS quantum dots colloidal systems as a function of concentration

The study of the spatial photon migration as a function of the concentration brings into attention the problem of the energy transfer in quantum dot embedded systems. By measuring the photon propagation and its spatial dependence, it is possible to understand the whole dynamics in a quantum dot system, and also improve their concentration dependence to maximize energy propagation due to radiative and non-radiative processes. In this work, a confocal microscope was adapted to scan the spatial distribution of photoluminescence from CdSe-ZnS core-shell quantum dots in colloidal solutions. The energy migration between the quantum dots was monitored by the direct measurement of the photon diffusion length, according to the diffusion theory. We observed that the photon migration length decreases by increasing the quantum dot concentration, this kind of behavior has been regarded as a signature of Förster resonance energy transfer in the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Oxygen and germanium migration at low temperature influenced by the thermodynamic nature of the materials used in germanium metal-insulator-semiconductor structures

The influence of the reductive character of the metals used for the gate electrode on O migration in gate stacks and following reductive or oxidative reactions at an interface between a high permittivity (high-k) insulating layer and Ge or Si was investigated. The magnitude of the increase or decrease of Ge or Si oxides in the gate stacks caused by the metal layer deposition can be systematically correlated with the oxygen chemical potential (μ{sub O}) of gate metals for both Ge and Si systems. However, the influence of the gate metals on oxidative/reductive reactions of a semiconductor element is more significant for the Ge gate stacks than the Si system. Detailed investigations of Ge oxide as a function of depth were used to determine that the strong μ{sub O} dependence of the increase or decrease in the Ge oxide is because of the high diffusivity of Ge into the high-k oxide. In particular, migration of Ge into the high-k oxide occurs concurrently with O migration towards the reductive metal layer, and the strong reductive character of the metal significantly influences the decrease in the amount of Ge oxide. These results indicate the importance of the selection of gate metals based on μ{sub O} for controlling high-k/Ge interfacial structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

THE EVOLUTION OF ASTEROIDS IN THE JUMPING-JUPITER MIGRATION MODEL

In this work, we investigate the evolution of a primordial belt of asteroids, represented by a large number of massless test particles, under the gravitational effect of migrating Jovian planets in the framework of the jumping-Jupiter model. We perform several simulations considering test particles distributed in the Main Belt, as well as in the Hilda and Trojan groups. The simulations start with Jupiter and Saturn locked in the mutual 3:2 mean motion resonance plus three Neptune-mass planets in a compact orbital configuration. Mutual planetary interactions during migration led one of the Neptunes to be ejected in less than 10 Myr of evolution, causing Jupiter to jump by about 0.3 AU in semimajor axis. This introduces a large-scale instability in the studied populations of small bodies. After the migration phase, the simulations are extended over 4 Gyr, and we compare the final orbital structure of the simulated test particles to the current Main Belt of asteroids with absolute magnitude H < 9.7. The results indicate that, in order to reproduce the present Main Belt, the primordial belt should have had a distribution peaked at ∼10° in inclination and at ∼0.1 in eccentricity. We discuss the implications of this for the Grand Tack model. The results also indicate that neither primordial Hildas, nor Trojans, survive the instability, confirming the idea that such populations must have been implanted from other sources. In particular, we address the possibility of implantation of Hildas and Trojans from the Main Belt population, but find that this contribution should be minor.

79 ASTRONOMY AND ASTROPHYSICS↗

Type I planet migration in a magnetized disk. I. Effect of large-scale vertical and azimuthal field components

We study the effects of a large-scale, ordered magnetic field in protoplanetary disks on Type I planet migration using a combination of numerical simulations in 2D and 3D and a linear perturbation analysis. Steady-state models of such disks require the inclusion of magnetic diffusivity. To make progress using ideal MHD, we focus on simplified field configurations, involving purely vertical (B{sub z}) and azimuthal (B{sub φ}) field components and a combination of the two. For each of the models we calculate the locations of the relevant resonances and of the turning points, which delineate the propagation regions of the MHD waves that transport angular momentum from the planet to the disk. We use both numerical and semianalytic methods to evaluate the cumulative back torque acting on the planet, and explore the effect of spatial gradients in the disk’s physical variables on the results. We conclude that, under realistic (3D) circumstances, a large-scale magnetic field can slow down the inward migration that characterizes the underlying unmagnetized disk—by up to a factor of ∼2 when the magnetic pressure approaches the thermal pressure—but it cannot reverse it. A previous inference that a pure-B{sub ϕ} field whose amplitude decreases fast enough with radius leads to outward migration applies only in 2D. In fact, we find that, in 3D, a pure-B{sub ϕ} disk undergoes a rapid transition to turbulence on account of a magnetorotational instability that is triggered by the planet-induced appearance of a weak B{sub z} component.

79 ASTRONOMY AND ASTROPHYSICS↗

Grain-Boundary Shear-Migration Coupling in Al Bicrystals. Atomistic Modeling

The energy of grain boundary shears is calculated for symmetric grain boundaries (GBs) using ab initio methods and molecular-dynamic modeling in order to elucidate mechanisms that control GB shear-migration coupling in typical symmetric GBs, such as Σ3 (111), Σ5 (012), Σ5 (013) and Σ11 (113) tilt GBs, in Al bicrystal. The energy of generalized grain-boundary stacking faults (GB–SF) is determined, and the preferred directions and the energy barrier are established for grain-boundary slippage. It is shown that the relative slippage of neighboring grains at certain directions of particle shears is accompanied by conservative migration of GB in the direction perpendicular to its plain. The modeling data are comparative to known grain-boundary shear-migration coupling mechanisms in Al.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Analytical imaging studies of the migration of degraded orpiment, realgar, and emerald green pigments in historic paintings and related conservation issues

Yellow orpiment (As 2 S 3 ) and red–orange realgar (As 4 S 4 ) photo-degrade and the nineteenth-century pigment emerald green (Cu(C 2 H 3 O 2 ) 2 ·3Cu(AsO 2 ) 2 ) degrades into arsenic oxides. Because of their solubility in water, arsenic oxides readily migrate and are found throughout the multi-layered paint system. The widespread arsenic migration has consequences for conservation, and this paper provides better insight into the extent of the problem. Five paint samples containing orpiment, realgar or emerald green pigments deriving from paintings by De Heem (17th C), Van Gogh (19th C), Rousseau (19th C), an unknown 17th C northern European artist and an Austrian painted cupboard (19th C) were investigated using SEM/EDX, imaging ATR-FTIR and arsenic (As) K–edge μ-XANES to obtain the spatial distribution and chemical speciation of arsenic in the paint system. In all of the samples investigated arsenic had migrated throughout the multi-layered paint structure of the art object, from support to varnish. Furthermore, As 5+ -species were found throughout the entire paint sample. We hypothesize that arsenic trioxide is first formed, dissolves in water, further oxidizes to arsenic pentaoxide, and then reacts with lead, calcium and other ions and is deposited in the paint system as insoluble arsenates. Since the degradation of arsenic pigments such as orpiment, realgar and emerald green occurs through a highly mobile intermediate stage, it not only affects the regions rich in arsenic pigments, but also the entire object, including substrate and top varnish layers. Furthermore, because of this widespread potential for damage, preventing degradation of arsenic pigments should be prioritized and conservators should minimize exposure of objects containing arsenic pigments to strong light, large fluctuations in relative humidity and water-based cleaning agents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Three-Dimensional Flow Analysis Methodology for Assessing Stream Stability and Channel Migration

Increases in the frequency and magnitude of weather events that deviate significantly from average are being observed both globally and in the U.S. Adaptation strategies need to account for and mitigate increased risks to transportation infrastructure that result from more extreme weather. The present study is a part of a project that covers a sensitivity study of the potential impacts of increases in stream flows due to rain events and floods on an active section of the Maple River near Iowa Highway 175 and Danbury, Iowa, which is shown. This study focuses on the use of advanced three-dimensional (3D) computational fluid dynamics (CFD) techniques to enhance the assessment of increased risks to stream stability of a section of the Maple River that may erode into Iowa Highway 175. The methodology developed and presented can be applied to a wide variety of streams and rivers that may face increased risk of migration due to changes in weather patterns and severity of weather events. The Maple River is a laterally active channel flowing through agricultural land that has migrated several hundred feet in recent decades and is currently within approximately 100 feet of the Highway 175 Right-of-Way. In addition to the near-term threat to the highway from the closest river meander, there is also a concern that other river meanders could develop into longer-term threats, especially if increasing intensity or frequency of rain events increase the rate of meander development and channel migration by changing the long-term hydrology of the Maple River.

54 ENVIRONMENTAL SCIENCES↗