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At least 1,459 records · Page 81

Protective coatings with nanoscale multilayer architecture: current state and main trends

Binary systems (layers) and multicomponent layers with bilayer thicknesses varying from microns to a few nanometers are considered. A strong dependence of the microstructure formation on the deposition conditions (the magnitude of the bias potential, the flow of inert and reactive gases, the ion beam power (current density) supplied to the target) is found. General regularities in the change in the functional properties and structural state of the coatings are formulated. The conditions for the formation of a columnar structure and growth texture are noted; various mechanisms and their interpretation are proposed. Finally, the relationship among the size of nanograins, diffusion at the interphase boundary, and effects determining the physico-mechanical, tribological characteristics, as well as resistance to corrosion and oxidation, is shown.

36 MATERIALS SCIENCE↗

What Causes the High Apparent Speeds in Chromospheric and Transition Region Spicules on the Sun?

Spicules are the most ubuiquitous type of jets in the solar atmosphere. The advent of high-resolution imaging and spectroscopy from the Interface Region Imaging Spectrograph ( IRIS ) and ground-based observatories has revealed the presence of very high apparent motions of order 100–300 km s{sup −1} in spicules, as measured in the plane of the sky. However, line of sight measurements of such high speeds have been difficult to obtain, with values deduced from Doppler shifts in spectral lines typically of order 30–70 km s{sup −1}. In this work, we resolve this long-standing discrepancy using recent 2.5D radiative MHD simulations. This simulation has revealed a novel driving mechanism for spicules in which ambipolar diffusion resulting from ion-neutral interactions plays a key role. In our simulation, we often see that the upward propagation of magnetic waves and electrical currents from the low chromosphere into already existing spicules can lead to rapid heating when the currents are rapidly dissipated by ambipolar diffusion. The combination of rapid heating and the propagation of these currents at Alfvénic speeds in excess of 100 km s{sup −1} leads to the very rapid apparent motions, and often wholesale appearance, of spicules at chromospheric and transition region temperatures. In our simulation, the observed fast apparent motions in such jets are actually a signature of a heating front, and much higher than the mass flows, which are of order 30–70 km s{sup −1}. Our results can explain the behavior of transition region “network jets” and the very high apparent speeds reported for some chromospheric spicules.

79 ASTRONOMY AND ASTROPHYSICS↗

Ecosystem fluxes of carbonyl sulfide in an old-growth forest: temporal dynamics and responses to diffuse radiation and heat waves

Carbonyl sulfide (OCS) has recently emerged as a tracer for terrestrial carbon uptake. While physiological studies relating OCS fluxes to leaf stomatal dynamics have been established at leaf and branch scales and incorporated into global carbon cycle models, the quantity of data from ecosystem-scale field studies remains limited. In this study, we employ established theoretical relationships to infer ecosystem-scale plant OCS uptake from mixing ratio measurements. OCS fluxes showed a pronounced diurnal cycle, with maximum uptake at midday. OCS uptake was found to scale within dependent measurements of CO 2 fluxes over a 60 m tall old-growth forest in the Pacific Northwest of the US (45°49'13.76" N,121 °57'06.88" W) at daily and monthly timescales under mid–high light conditions across the growing season in 2015. OCS fluxes were strongly influenced by the fraction of down welling diffuse light. Finally, we examine the effect of sequential heat waves on fluxes of OCS, CO 2 , and H 2 O. Our results bolster previous evidence that ecosystem OCS uptake is strongly related to stomatal dynamics,and measuring this gas improves constraints on estimating photosynthetic rates at the ecosystem scale.

54 ENVIRONMENTAL SCIENCES↗

Turbine exhaust diffuser with region of reduced flow area and outer boundary gas flow

An exhaust diffuser system and method for a turbine engine. The outer boundary may include a region in which the outer boundary extends radially inwardly toward the hub structure and may direct at least a portion of an exhaust flow in the diffuser toward the hub structure. At least one gas jet is provided including a jet exit located on the outer boundary. The jet exit may discharge a flow of gas downstream substantially parallel to an inner surface of the outer boundary to direct a portion of the exhaust flow in the diffuser toward the outer boundary to effect a radially outward flow of at least a portion of the exhaust gas flow toward the outer boundary to balance an aerodynamic load between the outer and inner boundaries.

42 ENGINEERING↗

Determination of Experimental Fuel Rod Parameters using 3D Modelling of PCMI with MPS Defect

An in-reactor experiment is being designed in order to validate the pellet-cladding mechanical interaction (PCMI) behavior of the BISON fuel performance code. The experimental parameters for the test rod being placed in the Halden Research Reactor are being determined using BISON simulations. The 3D model includes a missing pellet surface (MPS) defect to generate large local cladding deformations, which should be measureable after typical burnup times. The BISON fuel performance code is being developed at Idaho National Laboratory (INL) and is built on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. BISON supports both 2D and 3D finite elements and solves the fully coupled equations for solid mechanics, heat conduction and species diffusion. A number of fuel performance effects are included using models for swelling, densification, creep, relocation and fission gas production & release. In addition, the mechanical and thermal contact between the fuel and cladding is explicitly modelled using a master-slave based contact algorithm. In order to accurately predict PCMI effects, the BISON code includes the relevant physics involved and provides a scalable and robust solution procedure. The depth of the proposed MPS defect is being varied in the BISON model to establish an optimum value for the experiment. The experiment will be interrupted approximately every 6 months to measure cladding radial deformation and provide data to validate BISON. The complete rodlet (~20 discrete pellets) is being simulated using a 180° half symmetry 3D model with MPS defects at two axial locations. In addition, annular pellets will be used at the top and bottom of the pellet stack to allow thermocouples within the rod to measure the fuel centerline temperature. Simulation results will be presented to illustrate the expected PCMI behavior and support the chosen experimental design parameters.

BISON↗

Analysis of Experimental Fuel Rod Parameters using 3D Modelling of PCMI with MPS Defect

An in-reactor experiment is being designed in order to validate the pellet-cladding mechanical interaction (PCMI) behavior of the BISON fuel performance code. The experimental parameters for the test rod being placed in the Halden Research Reactor are being determined using BISON simulations. The 3D model includes a missing pellet surface (MPS) defect to generate large local cladding deformations, which should be measureable after typical burnup times. The BISON fuel performance code is being developed at Idaho National Laboratory (INL) and is built on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. BISON supports both 2D and 3D finite elements and solves the fully coupled equations for solid mechanics, heat conduction and species diffusion. A number of fuel performance effects are included using models for swelling, densification, creep, relocation and fission gas production & release. In addition, the mechanical and thermal contact between the fuel and cladding is explicitly modelled using a master-slave based contact algorithm. In order to accurately predict PCMI effects, the BISON code includes the relevant physics involved and provides a scalable and robust solution procedure. The depth of the proposed MPS defect is being varied in the BISON model to establish an optimum value for the experiment. The experiment will be interrupted approximately every 6 months to measure cladding radial deformation and provide data to validate BISON. The complete rodlet (~20 discrete pellets) is being simulated using a 180° half symmetry 3D model with MPS defects at two axial locations. In addition, annular pellets will be used at the top and bottom of the pellet stack to allow thermocouples within the rod to measure the fuel centerline temperature. Simulation results will be presented to illustrate the expected PCMI behavior and support the chosen experimental design parameters.

BISON↗

OECD/NEA COUPLED NEUTRONIC/THERMAL-FLUIDS BENCHMARK OF THE MHTGR-350 MW CORE DESIGN: RESULTS FOR PHASE-I EXERCISE 1

This report presents the results from code-to-code comparisons for a prismatic modular high-temperature gas-cooled reactor 350-MW design for steady-state neutron transport calculations. Integral parameters as well as power and flux distributions are provided. Differences between solutions from diffusion and transport operators are analysed. Effects of control rod homogenization between full block and one sixth block are discussed.

42 ENGINEERING↗

Brownfield to Brightfield Initiative in Oak Ridge, TN - 12346

Experience characterizing, permitting, and restoring 'Brownfield' sites-government or industrial sites with restricted future use due to the presence or potential presence of hazardous substances, pollutants, or contaminants-is being leveraged to identify opportunities for redevelopment into solar power generating facilities which, in this context, are called 'Brightfields'. Brownfield sites offer the expansive land necessary for large photovoltaic (PV) solar farms, but require an in-depth working knowledge of complicated regulatory restrictions and environmental constraints to develop them. As a part of the effort to identify opportunities for redevelopment of Brownfield sites for solar applications, a technical guide, was composed specifically for the development of solar generation on restricted use sites. The basis of the technical guide gives specific consideration to environmental requirements and installation methods breaking that into three areas for assessing: 1) levels of contamination, 2) ground penetration requirements, and 3) the requirements for aesthetics and maintenance. Brightfield projects are underway to support the technical guide and expand re-industrialization efforts for the former DOE Gaseous Diffusion Plant in Oak Ridge, TN. There are exciting opportunities to turn Brownfields into Brightfield solar energy solutions for meeting the future renewable energy needs of our country. Brownfields that offer the large surface area required for solar PV farms coupled with the technical guide for the installation of solar farms on restricted use sites supports efforts to develop the solar capacities and expertise to tap this future market. The initial projects designed following the technical guide will provide verification of the installation requirements and beneficial reuse of restricted use sites. (authors)

14 SOLAR ENERGY↗

Characterization of the fluorescence correlation spectroscopy (FCS) standard Rhodamine 6G and calibration of its diffusion coefficient in aqueous solutions

Precise diffusion measurements of rhodamine 6G (Rh6G) dissolved in D{sub 2}O at concentrations between 50 and 200 μM were carried out in the temperature range from 280 to 320 K using pulsed field gradient nuclear magnetic resonance (PFG-NMR). The obtained diffusion coefficients can be used as a calibration reference in fluorescence correlation spectroscopy (FCS). Besides measuring the diffusivity of Rh6G, the diffusion coefficient of the solvent in the same system could be determined in parallel by PFG-NMR as the resonances of water and Rh6G are well separated in the {sup 1}H NMR spectrum. To analyze the differences due to the isotope effect of the solvent (D{sub 2}O vs. H{sub 2}O), the correlation time τ{sub D} of Rh6G was measured by FCS in both D{sub 2}O and H{sub 2}O. The obtained isotopic correction factor, τ{sub D}(D{sub 2}O)/τ{sub D}(H{sub 2}O) = 1.24, reflects the isotope effect of the solvent´s self-diffusion coefficients as determined previously by PFG-NMR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Isotope effects on desorption kinetics of hydrogen isotopes implanted into stainless steel by glow discharge

In a fusion device the control of fuel particles implies to know the desorption rate of hydrogen isotopes by the plasma-facing materials. In this paper desorption kinetics of hydrogen isotopes implanted into type 316L stainless steel by glow discharge have been studied by experiment and numerical calculation. The temperature of a maximum desorption rate depends on glow discharge time and heating rate. Desorption spectra observed under various experimental conditions have been successfully reproduced by numerical simulations that are based on a diffusion-limited process. It is suggested, therefore, that desorption rate of a hydrogen isotope implanted into the stainless steel is limited by a diffusion process of hydrogen isotope atoms in bulk. Furthermore, small isotope effects were observed for the diffusion process of hydrogen isotope atoms. (authors)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advancing Enhanced Raman Spectroscopy to Detect and Measure NOW Pheromones (CPRB 2022 proposal)

Insect sex pheromones are chemical compounds that insects release to attract their partners over distances of hundreds of meters or even kilometers, in complete darkness and without any audible signals. Use of synthetic forms of key compounds have in some cases become an essential component of monitoring and/or managing key pests of agricultural crops, including navel orangeworm (Amyelois transitella) (NOW) in California tree nuts. These pheromone-based strategies can include monitoring, mating disruption, mass trapping, attract-and-kill and push-pull. There are currently multiple commercially available mating disruption products available for NOW and recent studies have demonstrated that they can be effectively used to reduce crop damage by this pest. Just how mating disruption works is not fully established and likely varies across products and target species. For instance, the extent to which synthetic pheromones compete with natural pheromone is not well understood, or in the case of monitoring, how efficaciously the insect follows the diffusing plumes, especially across large blocks and at plot borders. Furthermore, there may be specific conditions under which poor or impeded diffusion of synthetic pheromone diminishes the disruption effect, which could result in some males effectively locating females for reproduction. At the same time, many commercially available synthetic lures are also available, and growers have been effectively using them to track population development – although the attractive range of these lures remains unclear. That is, while pheromone lures can attract many moths, the relationship between trap capture and local populations, much less crop damage, remains unclear. Regardless of the emission source (aerosol puffers, meso emitters, lures etc.), we currently lack the ability to fully understand how these synthetic pheromone compounds diffuse away from their point-source of emission – and subsequently how this might affect the efficacy of mating disruption and/or the accuracy of monitoring efforts. Raman spectroscopy (RS) may offer a means to detect synthetic pheromone because of its analytical properties and recent technological advancements. In combination with nanostructured probes, RS has a demonstrated capability to detect volatiles at extremely low concentrations. While other methods for detecting pheromones have proven to be successful, such analytical methods like mass spectrometry (MS) gas chromatography (GC) require sampling in the fields and are not real-time. Other methods such as EAG/ EAD are also invasive (use antennas) but are of course valuable. Opto-electronic, micro and nano sensors just recently enticed interest. We fall in this latter category, proposing the use of optical spectroscopy (Raman) in a fiber aided by nanostructures to provide a chemical fingerprint without transductions and in real-time (i.e. no sampling). To date, we have been able to generate Raman signatures for the main chemicals in synthetic pheromones (a first for science, to the best of our knowledge), observe their trends at different concentrations, and also provide a clear distinction of such signatures in mixed samples via Principal Component Analysis (PCA) – all of which strengthens our conclusions on the ability of RS to detect emissions in more realistic conditions. We also established processes to enhance the detection sensitivity via preconcentration with Solid Phase Micro Extraction (SPME) fibers and Surface Enhanced Raman Spectroscopy (SERS) to increase the overall optical signals. Furthermore, we explored limitations and requirements for detecting from dispensers, lures, or live moths, including Dept. of Energy and CA State regulatory approvals. Finally, we setup some of our first “orchard in a box” experiments to measure pheromone diffusion along with developing appropriate models.

42 ENGINEERING↗

Weakening aerosol direct radiative effects mitigate climate penalty on Chinese air quality

Future climate change may worsen air quality in many regions. However, evaluations of this ‘climate penalty’ on air quality have typically not assessed the radiative effects of changes in short-lived aerosols. Additionally, China’s clean air goals will decrease pollutant emissions and aerosol loadings, with concomitant weakening of aerosol feedbacks. In this work, we assess how such weakened aerosol direct effects alter the estimates of air pollution and premature mortality in China attributable to mid-century climate change under Representative Concentration Pathway 4.5. We found that weakening aerosol direct effects cause boundary layer changes that facilitate diffusion. This reduces air-pollution exposure (~4% in fine particulate matter) and deaths (13,800 people per year), which largely offset the additional deaths caused by greenhouse gas-dominated warming. These results highlight the benefits of reduced pollutant emissions through weakening aerosol direct effects and underline the potential of pollution control measures to mitigate climate penalties locked in by greenhouse gas emissions.

54 ENVIRONMENTAL SCIENCES↗

Coarse-grained model of water diffusion and proton conductivity in hydrated polyelectrolyte membrane

Using dissipative particle dynamics (DPD), we simulate nanoscale segregation, water diffusion, and proton conductivity in hydrated sulfonated polystyrene (sPS). We employ a novel model [Lee et al. J. Chem. Theory Comput. 11(9), 4395-4403 (2015)] that incorporates protonation/deprotonation equilibria into DPD simulations. The polymer and water are modeled by coarse-grained beads interacting via short-range soft repulsion and smeared charge electrostatic potentials. The proton is introduced as a separate charged bead that forms dissociable Morse bonds with the base beads representing water and sulfonate anions. Morse bond formation and breakup artificially mimics the Grotthuss mechanism of proton hopping between the bases. The DPD model is parameterized by matching the proton mobility in bulk water, dissociation constant of benzenesulfonic acid, and liquid-liquid equilibrium of water-ethylbenzene solutions. The DPD simulations semi-quantitatively predict nanoscale segregation in the hydrated sPS into hydrophobic and hydrophilic subphases, water self-diffusion, and proton mobility. As the hydration level increases, the hydrophilic subphase exhibits a percolation transition from isolated water clusters to a 3D network. The analysis of hydrophilic subphase connectivity and water diffusion demonstrates the importance of the dynamic percolation effect of formation and breakup of temporary junctions between water clusters. The proposed DPD model qualitatively predicts the ratio of proton to water self-diffusion and its dependence on the hydration level that is in reasonable agreement with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simple, Tough, and Effective Porous Coating for Anti-Corrosion Application

This presentation discusses how a change in polymeric binder, the material used for assembling hydrophobic nanoparticles into a porous structure, led to better mechanical toughness and a simpler fabrication process based on 100% commercially available components. Most importantly, the optimized porous coating can reduce the corrosion rate by two orders of magnitude (0.003 mm/year) due to higher diffusion barrier based on a more resistant tortuous diffusion path. The combination of simplicity, toughness, effectiveness, and scalability greatly enhanced the prospect of commercializing this technology as an internal anti-corrosion coating for natural gas pipelines.

internal corrosion↗

Effect of an external electric field on the dynamics and intramolecular structures of ions in an ionic liquid

Simulations of the ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide in an external electric field have been performed using a Drude particle polarizable force field. The structure of the ions has been analyzed, with close attention paid to the configurations of the ions. The “charge arm” concept is used to explain certain changes of these configurations that would be difficult to rationalize otherwise, e.g., trans → cis isomerization of the bis(trifluoromethylsulfonyl)imide anion and extension of the alkyl chain of the cation. It has also been shown that the ions orient themselves so that their charge arms align with and stretch out along the field, and these effects occur at lower external electric field strengths than cause a change in the inherent diffusion of the ions. Here, the dynamics of the system parallel and perpendicular to the field were analyzed, and it was found that the applied field affected the diffusion normal to the field. This is explained as a secondary effect of a change in the ion cage formed by the surrounding counterions of a given ion in the ionic liquid. The breakdown of the ion cages was rationalized by correlating changes to the inherent diffusion of the ions with other changes to the diffusion and bulk structure of the liquid, as well as considering the average forces on the ions compared to the force the ions would be expected to experience in an electric field. Parallel to the field, a drift was observed at every electric field studied. In electric fields with no changes to the ion cage structure, the relationship between the drift and electric field was found to be linear, becoming nonlinear as the ion cage structure breaks down.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ion diffusion retarded by diverging chemical susceptibility

Abstract For first-order phase transitions, the second derivatives of Gibbs free energy (specific heat and compressibility) diverge at the transition point, resulting in an effect known as super-elasticity along the pressure axis, or super-thermicity along the temperature axis. Here we report a chemical analogy of these singularity effects along the atomic doping axis, where the second derivative of Gibbs free energy (chemical susceptibility) diverges at the transition point, leading to an anomalously high energy barrier for dopant diffusion in co-existing phases, an effect we coin as super-susceptibility. The effect is realized in hydrogen diffusion in vanadium dioxide (VO 2 ) with a metal-insulator transition (MIT). We show that hydrogen faces three times higher energy barrier and over one order of magnitude lower diffusivity when it diffuses across a metal-insulator domain wall in VO 2 . The additional energy barrier is attributed to a volumetric energy penalty that the diffusers need to pay for the reduction of latent heat. The super-susceptibility and resultant retarded atomic diffusion are expected to exist universally in all phase transformations where the transformation temperature is coupled to chemical composition, and inspires new ways to engineer dopant diffusion in phase-coexisting material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Relating reconnection rate, exhaust structure and effective resistivity

The magnetic reconnection structure consists of a central diffusion region (CDR) and a cone or wedge shaped reconnection exhaust containing accelerated plasma flows and electromagnetic fluctuations. We predict here the relationship among the exhaust half-cone angle (θ{sub e}), the half width (w) of the CDR, the outflow velocity V{sub o}, and the effective resistivity (η{sub eff}), which includes the effects of all the nonideal terms in the generalized Ohm's law. The effective resistivity is defined as the ratio of reconnection electric field E{sub rec} to the current density J{sub y} at the X point and it essentially represents the loss of momentum from the current-carrying plasma particles due to scattering by waves, their inertia or outflux from the CDR. The relation is checked against relevant results previously reported from laboratory experiments, space observations, and simulations, showing excellent agreement. The relation can be used for estimating the ad-hoc effective resistivity often used in magnetohydrodynamic modeling of reconnection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗