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At least 1,675 records · Page 93

Height control of self-assembled quantum dots by strain engineering during capping

Strain engineering during the capping of III-V quantum dots has been explored as a means to control the height of strained self-assembled quantum dots. Results of Kinetic Monte Carlo simulations are confronted with cross-sectional Scanning Tunnel Microscopy (STM) measurements performed on InAs quantum dots grown by molecular beam epitaxy. We studied InAs quantum dots that are capped by In{sub x}Ga{sub (1−x)}As layers of different indium compositions. Both from our realistic 3D kinetic Monte Carlo simulations and the X-STM measurements on real samples, a trend in the height of the capped quantum dot is found as a function of the lattice mismatch between the quantum dot material and the capping layer. Results obtained on additional material combinations show a generic role of the elastic energy in the control of the quantum dot morphology by strain engineering during capping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Phylogenetic conservation of soil bacterial responses to simulated global changes.

Soil bacterial communities are altered by anthropogenic drivers such as climate change-related warming and fertilization. However, we lack a predictive understanding of how bacterial communities respond to such global changes. Here, we tested whether phylogenetic information might be more predictive of the response of bacterial taxa to some forms of global change than others. We analysed the composition of soil bacterial communities from perturbation experiments that simulated warming, drought, elevated CO2 concentration and phosphorus (P) addition. Bacterial responses were phylogenetically conserved to all perturbations. The phylogenetic depth of these responses varied minimally among the types of perturbations and was similar when merging data across locations, implying that the context of particular locations did not affect the phylogenetic pattern of response. We further identified taxonomic groups that responded consistently to each type of perturbation. These patterns revealed that, at the level of family and above, most groups responded consistently to only one or two types of perturbations, suggesting that traits with different patterns of phylogenetic conservation underlie the responses to different perturbations. We conclude that a phylogenetic approach may be useful in predicting how soil bacterial communities respond to a variety of global changes. This article is part of the theme issue 'Conceptual challenges in microbial community ecology'.

54 ENVIRONMENTAL SCIENCES↗

Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory

We report graphene nanosheets (GNS) can enhance the strength and ductility of metal-based composites as they can obstruct the propagation of dislocations. The present article employs Molecular Dynamics (MD) simulations to investigate dislocation-GNS interaction mechanisms and possible influencing factors, including the number of GNS layers, the thickness of the metallic amorphous layer and the C - C bond strength. The results indicated that the shear strength of the metal/GNS interface and the bending stiffness of GNS determined the ability of GNS to block dislocation transmission. A physically based phenomenological parameter that can capture such dislocation-GNS interactions is the mechanical interface energy that has been put forth within gradient plasticity. By fitting the theoretical expressions to the simulation data, it was possible to obtain estimates for the mechanical interface energy for the GNS. It was found that increasing the GNS layers and adding an amorphous layer resulted in a strengthening in the stress–strain response and increased the value of this interfacial parameter. This indicates that the mechanical interfacial energy can be a unified measure for capturing and tuning the strength of various interfaces such as grain boundaries, GNS, amorphous-crystalline interface and bimetal interfaces.

36 MATERIALS SCIENCE↗

Relative Influence of Initial Surface and Atmospheric Conditions on Seasonal Water and Energy Balances

We constructed and analyzed wet and dry soil moisture composites for the mid-latitude GCIP region of the central US using long climate model simulations made with the NCAR CCM3 and reanalysis products from NCEP. Using the diagnostic composites as a guide, we have completed a series of predictability experiments in which we imposed soil water initial conditions in CCM3 for the GCIP region for June 1 from anomalously wet and dry years, with atmospheric initial conditions taken from June 1 of a year with 'near-normal' soil water, and initial soil water from the near-normal year and atmospheric initial conditions from the wet and dry years. Preliminary results indicate that the initial state of the atmosphere is more important than the initial state of soil water determining the subsequent late spring and summer evolution of sod water over the GCIP region. Surprisingly, neither the composites or the predictability experiments yielded a strong influence of soil moisture on the atmosphere. To explore this further, we have made runs with extreme dry soil moisture initial anomalies imposed over the GCIP region (the soil close to being completely dry). These runs did yield a very strong effect on the atmosphere that persisted for at least three months. We conclude that the magnitude of the initial soil moisture anomaly is crucial, at least in CCM3, and are currently investigating whether a threshold exists, below which little impact is seen. In a complementary study, we compared the impact of the initial condition of snow cover versus the initial atmospheric state over the western US (corresponding to the westward extension of the GAPP program follow-on to GCIP). In this case, the initial prescription of snow cover is far more important than the initial atmospheric state in determining the subsequent evolution of snow cover. We are currently working to understand the very different soil water and snow cover results.

Oglesby, Robert J.↗

Sulfonated polybenzimidazole membrane with graphene oxide additive for 2,3-butanediol/water separation: A molecular simulation

Membrane separation for 2,3-butanediol (2,3-BDO) recovery from fermentation broth is highly valued for sustainable and renewable processes, but it requires efficient membrane materials. Here, this work evaluates the sulfonated polybenzimidazole (sPBI) and its graphene oxide (GO) doped composite membrane for separating 2,3-BDO and water via atomistic simulations. Density functional theory calculations are applied to identify various forms of sPBI structures and quantify their binding interactions with 2,3-BDO and water. Classical molecular dynamic simulations are used to evaluate the structural changes, diffusivity, and selectivity of 2,3-BDO and water in different sPBI models, GO surfaces, and GO-doped sPBI composite models. Our results suggest that sPBI slightly increases the crystallinity of the membrane structures, enhances the adsorption strength for both 2,3-BDO and water, and improves the water/2,3-BDO selectivity by 2–3 times. The GO surfaces display a maximum selectivity at a surface coverage of 0.1–0.15 for both hydroxyl and epoxy surface groups. The addition of GO flakes to sPBI creates new interaction sites for 2,3-BDO and water at the interface of sPBI and GO, and the water/2,3-BDO selectivity of GO-doped sPBI models is further increased up to 3 times. This work illustrates how the integrated addition of sPBI and GO flakes offers a promising approach to selective separation of 2,3-BDO and water, providing theoretical guidance for polybenzimidazole-based membranes in the potential application of 2,3-BDO recovery.

2,3-butanediol↗

The Impact of High-Resolution Sea Surface Temperatures on the Simulated Nocturnal Florida Marine Boundary Layer

High- and low-resolution sea surface temperature (SST) analysis products are used to initialize the Weather Research and Forecasting (WRF) Model for May 2004 for short-term forecasts over Florida and surrounding waters. Initial and boundary conditions for the simulations were provided by a combination of observations, large-scale model output, and analysis products. The impact of using a 1-km Moderate Resolution Imaging Spectroradiometer (MODIS) SST composite on subsequent evolution of the marine atmospheric boundary layer (MABL) is assessed through simulation comparisons and limited validation. Model results are presented for individual simulations, as well as for aggregates of easterly- and westerly-dominated low-level flows. The simulation comparisons show that the use of MODIS SST composites results in enhanced convergence zones. earlier and more intense horizontal convective rolls. and an increase in precipitation as well as a change in precipitation location. Validation of 10-m winds with buoys shows a slight improvement in wind speed. The most significant results of this study are that 1) vertical wind stress divergence and pressure gradient accelerations across the Florida Current region vary in importance as a function of flow direction and stability and 2) the warmer Florida Current in the MODIS product transports heat vertically and downwind of this heat source, modifying the thermal structure and the MABL wind field primarily through pressure gradient adjustments.

LaCasse, Katherine M.↗

Optimization of the JUNO liquid scintillator composition using a Daya Bay antineutrino detector

To maximize the light yield of the liquid scintillator (LS) for the Jiangmen Underground Neutrino Observatory (JUNO), a 20 t LS sample was produced in a pilot plant at Daya Bay. The optical properties of the new LS in various compositions were studied by replacing the gadolinium-loaded LS in one antineutrino detector. The concentrations of the fluor, PPO, and the wavelength shifter, bis-MSB, were increased in 12 steps from 0.5 g/L and 0.01 mg/L to 4 g/L and 13 mg/L, respectively. The numbers of total detected photoelectrons suggest that, with the optically purified solvent, the bis-MSB concentration does not need to be more than 4 mg/L. In order to bridge the one order of magnitude in the detector size difference between Daya Bay and JUNO, the Daya Bay data were used to tune the parameters of a newly developed optical model. Then, the model and tuned parameters were used in the JUNO simulation. Overall, this enabled to determine the optimal composition for the JUNO LS: purified solvent LAB with 2.5 g/L PPO, and 1 to 4 mg/L bis-MSB.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Reaction-space analysis of homogeneous charge compression ignition combustion with varying levels of fuel stratification under positive and negative valve overlap conditions

Full-cycle computational fluid dynamics simulations with gasoline chemical kinetics were performed to determine the impact of breathing and fuel injection strategies on thermal and compositional stratification, combustion and emissions during homogeneous charge compression ignition combustion. The simulations examined positive valve overlap and negative valve overlap strategies, along with fueling by port fuel injection and direct injection. The resulting charge mass distributions were analyzed prior to ignition using ignition delay as a reactivity metric. The reactivity stratification arising from differences in the distributions of fuel–oxygen equivalence ratio (Φ FO ), oxygen molar fraction (χ O2 ) and temperature (T) was determined for three parametric studies. In the first study, the reactivity stratification and burn duration for positive valve overlap valve events with port fuel injection and early direct injection were nearly identical and were dominated by wall-driven thermal stratification. nitrogen oxide (NO) and carbon monoxide (CO) emissions were negligible for both injection strategies. In the second study, which examined negative valve overlap valve events with direct injection and port fuel injection, reactivity stratification increased for direct injection as the Φ FO and T distributions associated with direct fuel injection into the hot residual gas were positively correlated; however, the latent heat absorbed from the hot residual gas by the evaporating direct injection fuel jet reduced the overall thermal and reactivity stratification. These stratification effects were offsetting, resulting in similar reactivity stratification and burn durations for the two injection strategies. The higher local burned gas temperatures with direct injection resulted in an order of magnitude increase in NO, while incomplete combustion of locally over-lean regions led to a sevenfold increase in CO emissions compared to port fuel injection. The final study evaluated positive valve overlap and negative valve overlap valve events with direct injection. Furthermore, relative to positive valve overlap, the negative valve overlap condition had a wider reactivity stratification, a longer burn duration and higher NO and CO emissions associated with reduced fuel–air mixing.

33 ADVANCED PROPULSION SYSTEMS↗

High-Entropy Alloys for Accelerator Beam Window Applications

Development of novel high-entropy alloys (HEAs) is currently underway for potential use as beam windows in future multi-megawatt target systems at Fermilab. HEAs encompass a new class of materials with a vast design space allowing for material properties to be tailored for particular applications and to potentially offer improved resistance to beam-induced radiation damage and thermal shock effects. The alloy systems being studied consist of several compositions of AlCoCrMnTiV with 4 6 component elements. These alloys are all predicted by CALPHAD simulation to have a single-phase BCC crystal structure and low density, with some compositions displaying ordered, nanoscale precipitates. This presentation will briefly discuss alloy design and synthesis before giving a detailed description of the characterization studies of these HEAs in both the pristine state and post-irradiation by low-energy heavy ions to high damage levels. Electron microscopy techniques to quantify elemental homogeneity and composition, determine grain size, shape, and orientation, and quantify lattice parameters, defect structures and precipitate phases are all being used to study alloy microstructures. Mechanical properties of the alloys at the microscale will be reported. The evolution of these properties as a function of radiation damage will also be described. Bulk thermal characteristics of these HEAs have been tested to measure specific heat capacity and coefficient of thermal expansion as a function of temperature. To determine bulk tensile properties a miniature tensile testing apparatus is under development; it s commissioning will be covered briefly. The talk will conclude with our plans for alloy down-selection.

Burleigh, A. [Fermilab]↗

Lunar Magma Ocean Crystallization: Constraints from Fractional Crystallization Experiments

The currently accepted paradigm of lunar formation is that of accretion from the ejecta of a giant impact, followed by crystallization of a global scale magma ocean. This model accounts for the formation of the anorthosite highlands crust, which is globally distributed and old, and the formation of the younger mare basalts which are derived from a source region that has experienced plagioclase extraction. Several attempts at modelling the crystallization of such a lunar magma ocean (LMO) have been made, but our ever-increasing knowledge of the lunar samples and surface have raised as many questions as these models have answered. Geodynamic models of lunar accretion suggest that shortly following accretion the bulk of the lunar mass was hot, likely at least above the solidus]. Models of LMO crystallization that assume a deep magma ocean are therefore geodynamically favorable, but they have been difficult to reconcile with a thick plagioclase-rich crust. A refractory element enriched bulk composition, a shallow magma ocean, or a combination of the two have been suggested as a way to produce enough plagioclase to account for the assumed thickness of the crust. Recently however, geophysical data from the GRAIL mission have indicated that the lunar anorthositic crust is not as thick as was initially estimated, which allows for both a deeper magma ocean and a bulk composition more similar to the terrestrial upper mantle. We report on experimental simulations of the fractional crystallization of a deep (approximately 100km) LMO with a terrestrial upper mantle-like (LPUM) bulk composition. Our experimental results will help to define the composition of the lunar crust and mantle cumulates, and allow us to consider important questions such as source regions of the mare basalts and Mg-suite, the role of mantle overturn after magma ocean crystallization and the nature of KREEP

Rapp, J. F.↗

Multi-Decadal Records of Stratospheric Composition and Their Relationship to Stratospheric Circulation Change

Constituent evolution for 1990-2015 simulated using the Global Modeling Initiative chemistry and transport model driven by meteorological fields from the Modern-Era Retrospective analysis for Research and Applications version 2 (MERRA-2) is compared with three sources of observations: ground-based column measurements of HNO3 and HCl from two stations in the Network for the Detection of Atmospheric Composition Change (NDACC, 1990- ongoing), profiles of CH4 from the Halogen Occultation Experiment (HALOE) on the Upper Atmosphere Research Satellite (UARS, 1992-2005), and profiles of N2O from the Microwave Limb Sounder on the Earth Observing System satellite Aura (2005- ongoing). The differences between observed and simulated values are shown to be time dependent, with better agreement after 2000 compared with the prior decade. Furthermore, the differences between observed and simulated HNO3 and HCl columns are shown to be correlated with each other, suggesting that issues with the simulated transport and mixing cause the differences during the 1990s and that these issues are less important during the later years. Because the simulated fields are related to mean age in the lower stratosphere, we use these comparisons to evaluate the time dependence of mean age. The ongoing NDACC column observations provide critical information necessary to substantiate trends in mean age obtained using fields from MERRA-2 or any other reanalysis products.

Profiles of N2O from the Microwave Limb Sounde↗

Non-destructive quantification of alignment of nanorods embedded in uniaxially stretched polymer films

Among several methods developed for uniaxial alignment of metallic nanorods for optical applications, alignment by film stretching consists in embedding the rods in a transparent thin film of thermoplastic polymer, followed by simultaneous heating and uniaxial stretching of the composite film. As to the quantification of the resulting alignment, it has been limited to statistical calculations based on microscopic examination, which is incomplete, subject to errors due to geometric distortions of the scanning electron microscope images and destructive, since it involves cutting of samples. In contrast, we present in this paper a non-destructive quantification of the average orientation of the rods, based on a probabilistic approach combined with numerical simulations of absorbance spectra and spectrometric characterization of the composite film. Assuming electromagnetically non-interacting rods, we consider the longitudinal absorbance peak of their ensemble to consist of the superposition of their individual spectra that we obtain by numerical simulation using the size and shape adapted dielectric function of the metal and the finite difference time domain method. The accuracy of the solution depends on the number of discretization intervals, the accuracy of the numerical simulations, and the accurate knowledge of the polydispersity of the rods. For the sake of concreteness, we used nanorods to describe the quantification steps but the method is equally valid for any dichroic particles.

36 MATERIALS SCIENCE↗

Mathematical simulation of the amplification of 1790-nm laser radiation in a nuclear-excited He – Ar plasma containing nanoclusters of uranium compounds

The possibility of applying dusty active media in nuclearpumped lasers has been considered. The amplification of 1790-nm radiation in a nuclear-excited dusty He – Ar plasma is studied by mathematical simulation. The influence of nanoclusters on the component composition of the medium and the kinetics of the processes occurring in it is analysed using a specially developed kinetic model, including 72 components and more than 400 reactions. An analysis of the results indicates that amplification can in principle be implemented in an active laser He – Ar medium containing 10-nm nanoclusters of metallic uranium and uranium dioxide. (lasers)

74 ATOMIC AND MOLECULAR PHYSICS↗

Peptide-Directed PdAu Nanoscale Surface Segregation: Toward Controlled Bimetallic Architecture for Catalytic Materials

Bimetallic nanoparticles are of immense scientific and technological interest given the synergistic properties observed when mixing two different metallic species at the nanoscale. This is particularly prevalent in catalysis, where bimetallic nanoparticles often exhibit improved catalytic activity and durability over their monometallic counterparts. Yet despite intense research efforts, little is understood regarding how to optimize bimetallic surface composition and structure synthetically using rational design principles. Recently, it has been demonstrated that peptide-enabled routes for nanoparticle synthesis result in materials with sequence-dependent catalytic properties, providing an opportunity for rational design through sequence manipulation. In this study, bimetallic PdAu nanoparticles are synthesized with a small set of peptides containing known Pd and Au binding motifs. The resulting nanoparticles were extensively characterized using high-resolution scanning transmission electron microscopy, X-ray absorption spectroscopy and high-energy X-ray diffraction coupled to atomic pair distribution function analysis. Structural information obtained from synchrotron radiation methods were then used to generate model nanoparticle configurations using reverse Monte Carlo simulations, which illustrate sequence-dependence in both surface structure and surface composition. Replica exchange solute tempering molecular dynamic simulations were also used to predict the modes of peptide binding on monometallic surfaces, indicating that different sequences bind to the metal interfaces via different mechanisms. As a testbed reaction, electrocatalytic methanol oxidation experiments were performed, wherein differences in catalytic activity are clearly observed in materials with identical bimetallic composition. Finally, taken together, this study indicates that peptides could be used to arrive at bimetallic surfaces with enhanced catalytic properties, which could be leveraged for rational bimetallic nanoparticle design using peptide-enabled approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dose response of selected solid state detectors in applied homogeneous transverse and longitudinal magnetic fields

Purpose: MR-Linac devices under development worldwide will require standard calibration, commissioning, and quality assurance. Solid state radiation detectors are often used for dose profiles and percent depth dose measurements. The dose response of selected solid state detectors is therefore evaluated in varying transverse and longitudinal magnetic fields for this purpose. Methods: The Monte Carlo code PENELOPE was used to model irradiation of a PTW 60003 diamond detector and IBA PFD diode detector in the presence of a magnetic field. The field itself was varied in strength, and oriented both transversely and longitudinally with respect to the incident photon beam. The long axis of the detectors was oriented either parallel or perpendicular to the photon beam. The dose to the active volume of each detector in air was scored, and its ratio to dose with zero magnetic field strength was determined as the “dose response” in magnetic field. Measurements at low fields for both detectors in transverse magnetic fields were taken to evaluate the accuracy of the simulations. Additional simulations were performed in a water phantom to obtain few representative points for beam profile and percent depth dose measurements. Results: Simulations show significant dose response as a function of magnetic field in transverse field geometries. This response can be near 20% at 1.5 T, and it is highly dependent on the detectors’ relative orientation to the magnetic field, the energy of the photon beam, and detector composition. Measurements at low transverse magnetic fields verify the simulations for both detectors in their relative orientations to radiation beam. Longitudinal magnetic fields, in contrast, show little dose response, rising slowly with magnetic field, and reaching 0.5%–1% at 1.5 T regardless of detector orientation. Water tank and in air simulation results were the same within simulation uncertainty where lateral electronic equilibrium is present and expectedly differed at the beam edge in transverse field orientations only. Due to the difference in design, the two detectors behaved differently. Conclusions: When transverse magnetic fields are present, great care must be taken when using diamond or diode detectors. Dose response varies with relative detector orientation, magnetic field strength, and between detectors. This response can be considerable (∼20% for both detectors). Both detectors in longitudinal fields exhibit little to no dose response as a function of magnetic field. Water tank simulations seem to suggest that the diode detector is better suited to general beam commissioning, and each detector must be investigated separately.

07 ISOTOPE AND RADIATION SOURCES↗

Tribological characteristics of a composite total-surface hip replacement

Continuous fiber, woven E glass composite femoral shells having the same elastic properties as bone were fabricated. The shells were then encrusted with filled epoxy wear resistant coatings and run dry against ultrahigh molecular weight polyethylene acetabular cups in 42,000 and 250,000 cycle wear tests on a total hip simulator. The tribological characteristics of these continuous fiber particulate composite femoral shells articulating with ultrahigh molecular weight polyethylene acetabular cups were comparable to those of a vitallium ball articulating with an ultrahigh molecular weight polyethylene acetabular cup.

Jones, W. R., Jr.↗

Simulation of Multiphase Flow and Poromechanical Effects Around Injection Wells in CO 2 Storage Sites

In geological CO 2 storage operations, wellbore deformations and leakage pathways formations can occur around injection and abandoned wells subjected to high rates and long-term CO 2 injection. To guide engineering design and prevent CO 2 leakage risks, a full understanding of the underlying physics and robust numerical models is necessary to evaluate the response of underground formations in the near wellbore region and in the reservoir. In this study, a multi-scale and multi-physics open-source simulator (GEOS) is used to simulate multiphase flow and poromechanical deformations over time in three dimensions. The governing equations for mechanical deformations of the rock body and multiphase compositional fluid flow within the rock matrix are solved with a fully coupled finite element and finite volume approach. The Drucker–Prager model with friction hardening is applied to simulate elastoplastic deformation and a multiphase fluid model with power-law correlations for relative permeability is used to model the migration of CO 2 plume, which are coupled with numerical implicit scheme. Simulation results are verified against multiple analytical solutions for multiphase flow and wellbore problems, thus demonstrating the accuracy of this advanced simulator. In two engineering applications, here we highlight the impact of elastoplastic deformation and coupled modeling for assessing induced displacements and stress perturbations, which are more pronounced in the near wellbore regions. This work focuses on short-term processes in the vicinity of injection wells where stress evolutions, rock deformations and multiphase compositional flow and transport are simulated jointly to ensure wellbore stability and prevent damage. This fully coupled geomechanical model can simulate multiphase flow and any associated poromechanical effects within the CO 2 storage site and in the surrounding formations. Such a large-scale, long-term, multi-physics simulation model is useful in many ways: it can guide operational decisions for CO 2 injection, assess the containment potential and risks of a site, and analyze the wellbore stability and integrity during and after CO 2 injection.

58 GEOSCIENCES↗

Assessment of the Impacts of ACLS on the ISS Life Support System Using Dynamic Simulations in V-HAB

The Advanced Closed Loop System (ACLS) is currently under development by Airbus Defense and Space and is slated for launch to the International Space Station (ISS) in 2017. The addition of new hardware into an already complex system such as the ISS life support system (LSS) always poses operational risks. It is therefore important to understand the impacts ACLS will have on the existing systems to ensure smooth operations for the ISS. This analysis can be done by using dynamic computer simulations and one possible tool for such a simulation is the Virtual Habitat (V-HAB). Based on MATLAB, V-HAB has been under development at the Institute of Astronautics of the Technical University of Munich (TUM) since 2004 and in the past has been successfully used to simulate the ISS life support systems. The existing V-HAB ISS simulation model treated the interior volume of the space station as one large, ideally-stirred container. This model was improved to allow the calculation of the atmospheric composition inside individual modules of the ISS by splitting it into twelve distinct volumes. The virtual volumes are connected by a simulation of the inter-module ventilation flows. This allows for a combined simulation of the LSS hardware and the atmospheric composition aboard the ISS. A dynamic model of ACLS is added to the ISS Simulation and several different operating modes for both ACLS and the existing ISS life support systems are studied and the impacts of ACLS on the rest of the system are determined. The results suggest that the US, Russian and ACLS CO2 systems can operate at the same time without impeding each other. Furthermore, based on the results of this analysis, the US and ACLS Sabatier systems can be operated in parallel as well to a achieve a very low CO2 concentration in the cabin atmosphere.

Putz, Daniel↗