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Dynamic Structural Changes of SiO₂ Supported Pt-Ni Bimetallic Catalysts over Redox Treatments Revealed by NMR and EPR

SiO 2 supported Pt-Ni bimetallic catalysts with different nickel loadings were prepared and their structural changes after redox treatments were studied by XRD, NMR, and EPR. It is found that the paramagnetic Ni species are mainly located on the surface of silica lattice. The relaxation of detected 29 Si nuclei in our samples is mainly governed by a spin-diffusion mechanism. The paramagnetic effects are reflected in the spin-lattice relaxation of Q 4 species, with the oxidized samples presenting faster relaxation rates than the corresponding reduced ones. Meanwhile the Q 3 species, which are in close contact with the paramagnetic nickel ions, are “spectrally invisible”. In reducing atmosphere Ni gradually diffuses into Pt NPs to form PtNi alloys. While under oxidization treatment, the alloyed Ni atoms migrate outward from the core of Pt NPs and are oxidized. The main EPR spectrum results from reduced nickel species, and the reduced samples show stronger EPR signal than the corresponding oxidized ones. However, in the reduced samples, the superparamagnetic or ferromagnetic metallic Ni particles were inside the PtNi NPs, making their influence on the 29 Si relaxation in the SiO 2 support weaker than the oxidized samples.

Environmental Molecular Sciences Laboratory↗

Antibody Binding Alters the Characteristics and Contents of Extracellular Vesicles Released by Histoplasma capsulatum

ABSTRACT Histoplasma capsulatum produces extracellular vesicles containing virulence-associated molecules capable of modulating host machinery, benefiting the pathogen. Treatment of H. capsulatum cells with monoclonal antibodies (MAbs) can change the outcome of infection in mice. We evaluated the sizes, enzymatic contents, and proteomic profiles of the vesicles released by fungal cells treated with either protective MAb 6B7 (IgG1) or nonprotective MAb 7B6 (IgG2b), both of which bind H. capsulatum heat shock protein 60 (Hsp60). Our results showed that treatment with either MAb was associated with changes in size and vesicle loading. MAb treatments reduced vesicle phosphatase and catalase activities compared to those of vesicles from untreated controls. We identified 1,125 proteins in vesicles, and 250 of these manifested differences in abundance relative to that of proteins in vesicles isolated from yeast cells exposed to Hsp60-binding MAbs, indicating that surface binding of fungal cells by MAbs modified protein loading in the vesicles. The abundance of upregulated proteins in vesicles upon MAb 7B6 treatment was 44.8% of the protein quantities in vesicles from fungal cells treated with MAb 6B7. Analysis of orthologous proteins previously identified in vesicles from other fungi showed that different ascomycete fungi have similar proteins in their extracellular milieu, many of which are associated with virulence. Our results demonstrate that antibody binding can modulate fungal cell responses, resulting in differential loading of vesicles, which could alter fungal cell susceptibility to host defenses. This finding provides additional evidence that antibody binding modulates microbial physiology and suggests a new function for specific immunoglobulins through alterations of fungal secretion. IMPORTANCE Diverse fungal species release extracellular vesicles, indicating that this is a common pathway for the delivery of molecules to the extracellular space. However, there has been no study reporting the impact of antibody binding to the fungal cell on extracellular vesicle release. In the present work, we observed that treatment of H. capsulatum cells with Hsp60-binding MAbs significantly changed the size and cargo of extracellular vesicles, as well as the enzymatic activity of certain virulence factors, such as laccase and phosphatase. Furthermore, this finding demonstrates that antibody binding can directly impact protein loading in vesicles and fungal metabolism. Hence, this work presents a new role for antibodies in the modification of fungal physiology.

59 BASIC BIOLOGICAL SCIENCES↗

Numerical simulations of three-dimensional rotor blade-vortex interactions

A numerical procedure which has been developed (Hassan and Charles, 1989) for the prediction of helicopter blade loads during self-generated blade-vortex interactions (BVI) is described. These BVIs result in significant and frequent impulsive changes in the rotor blade aerodynamic loads and moments that are known to lead to vibrations and severe noise problems. Potential BVIs are identified and tracked in time at even increments of rotor azimuth employing the lifting line helicopter/rotor trim code CAMRAD. The accuracy of the predicted leading edge pressures for self-generated interactions is shown to rely heavily on the user-specified vortex core radius, and more significantly on the CAMRAD-predicted geometry of the interaction vortex elements and their relative orientation with respect to the blade. Thus, the robustness of the surface transpiration approach for modeling subcritical-type BVIs is proven.

Hassan, A. A.↗

Redistribution of Electron Equivalents between Magnetite and Aqueous Fe 2+ Induced by a Model Quinone Compound AQDS

The complex interactions between magnetite and aqueous Fe 2+ (Fe 2+ (aq) ) pertain to many biogeochemical redox processes in anoxic subsurface environments. The effect of natural organic matter, abundant in these same environments, on Fe 2+ (aq) -magnetite interactions is an additional complex that remains poorly understood. We investigated the influence of a model quinone molecule anthraquinone-2,6-disulfonate (AQDS) on Fe 2+ (aq) -magnetite interactions by systematically studying equilibrium Fe 2+ (aq) concentrations, rates and extents of AQDS reduction, and structural versus surface-localized Fe(II)/Fe(III) ratios in magnetite under different controlled experimental conditions. The equilibrium concentration of Fe 2+ (aq) in Fe 2+ -amended magnetite suspensions with AQDS proportionally changes with solution pH or initial AQDS concentration, but independent of magnetite loadings through the solid concentrations that were studied here. The rates and extents of AQDS reduction by Fe 2+ -amended magnetite proportionally increased with solution pH, magnetite loading, and initial Fe 2+ (aq) concentration, which correlates with the corresponding change of reduction potentials for the Fe 2+ -magnetite system. AQDS reduction by surface-associated Fe(II) in the Fe2+-magnetite suspensions induces solid-state migration of electron equivalents from particle interiors to the near-surface region and the production of nonmagnetic Fe(II)-containing species, which inhibits Fe 2+ (aq) incorporation or electron injection into the magnetite structure. Finally, this study demonstrates the significant influence of quinones on reductive activity of the Fe 2+ -magnetite system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Changes in the Stress–Strain States of Subsurface Layers of Steel During Loading

As a result of investigations of compressive deformation of steel specimens using a Vic-3D optical system it is found out that the regions of local deformations along two mutually perpendicular directions possess different character near the butt ends of the specimen in compression. It is underlined that the values of strains along these directions are also different. In the central part of the specimen, an oval region is formed with varied patterns of microstrain distribution. The transition from the stage of elastic strain (Region I in the stress–strain curve σ = f(ɛ)) to plastic deformation is accompanied by a transition from the chaotic diversified distribution of the spatial structural elements into long bands with a characteristic distribution pattern on the specimen surface: along the macrobands of plastic deformation from the corners and side faces of the specimen towards its center. Starting from Stage 1 and to the middle of Stage IV, the key role in the strain evolution on the surface belongs to the macrobands of localized plastic flow. At the end of Stage IV, the macrobands of plastic flow degenerate. A special focus is made on the fact that the transition from one stage to the other results in the changes of the strain field distributions on the specimen surface and is characterized by a different value of the strain hardening coefficient.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Review of Water Quality Responses to Air Temperature and Precipitation Changes 2: Nutrients, Algal Blooms, Sediment, Pathogens

Abstract In this paper we review the published, scientific literature addressing the response of nutrients, sediment, pathogens, and cyanobacterial blooms to historical and potential future changes in air temperature and precipitation. The goal is to document how different attributes of water quality are sensitive to these drivers, to characterize future risk, to inform management responses, and to identify research needs to fill gaps in our understanding. Results suggest that anticipated future changes present a risk of water quality and ecosystem degradation in many United States locations. Understanding responses is, however, complicated by inherent high spatial and temporal variability, interactions with land use and water management, and dependence on uncertain changes in hydrology in response to future climate. Effects on pollutant loading in different watershed settings generally correlate with projected changes in precipitation and runoff. In all regions, increased heavy precipitation events are likely to drive more episodic pollutant loading to water bodies. The risk of algal blooms could increase due to an expanded seasonal window of warm water temperatures and the potential for episodic increases in nutrient loading. Increased air and water temperatures are also likely to affect the survival of waterborne pathogens. Responding to these challenges requires understanding of vulnerabilities, and management strategies to reduce risk.

Coffey, Rory↗

Cryodeposition of nitrogen gas on a surface cooled by helium II

Catastrophic loss of beam tube vacuum in a superconducting particle accelerator can be simulated by sudden venting of a long high vacuum channel cooled on its outer surface by He II. The rapid rush of atmospheric air in such an event shows an interesting propagation effect, which is much slower than the shock wave that occurs with vacuum loss at ambient conditions. This is due to flash frosting/deposition of air on the cold walls of the channel. Hence to characterize the propagation as well as the associated heat transfer, it is first necessary to understand the deposition process. Here we attempt to model the growth of nitrogen frost layer on a cold plate in order to estimate its thickness with time. The deposition process can be divided into two regimes- free molecular and continuum. It is shown that in free molecular regime, the frost growth can be modeled reasonably well using cryopump theory and general heat transfer relations. The continuum regime is more complex to model, given the higher rate of gas incident on cryosurface causing a large heat load on helium bath and changing cryosurface temperature. Results from the continuum regime are discussed in the context of recent experiments performed in our laboratory.

43 PARTICLE ACCELERATORS↗

Using SpF to Achieve Petascale for Legacy Pseudospectral Applications

Pseudospectral (PS) methods possess a number of characteristics (e.g., efficiency, accuracy, natural boundary conditions) that are extremely desirable for dynamo models. Unfortunately, dynamo models based upon PS methods face a number of daunting challenges, which include exposing additional parallelism, leveraging hardware accelerators, exploiting hybrid parallelism, and improving the scalability of global memory transposes. Although these issues are a concern for most models, solutions for PS methods tend to require far more pervasive changes to underlying data and control structures. Further, improvements in performance in one model are difficult to transfer to other models, resulting in significant duplication of effort across the research community. We have developed an extensible software framework for pseudospectral methods called SpF that is intended to enable extreme scalability and optimal performance. Highlevel abstractions provided by SpF unburden applications of the responsibility of managing domain decomposition and load balance while reducing the changes in code required to adapt to new computing architectures. The key design concept in SpF is that each phase of the numerical calculation is partitioned into disjoint numerical kernels that can be performed entirely inprocessor. The granularity of domain decomposition provided by SpF is only constrained by the datalocality requirements of these kernels. SpF builds on top of optimized vendor libraries for common numerical operations such as transforms, matrix solvers, etc., but can also be configured to use open source alternatives for portability. SpF includes several alternative schemes for global data redistribution and is expected to serve as an ideal testbed for further research into optimal approaches for different network architectures. In this presentation, we will describe our experience in porting legacy pseudospectral models, MoSST and DYNAMO, to use SpF as well as present preliminary performance results provided by the improved scalability.

DYNAMO↗

SpF: Enabling Petascale Performance for Pseudospectral Dynamo Models

Pseudospectral (PS) methods possess a number of characteristics (e.g., efficiency, accuracy, natural boundary conditions) that are extremely desirable for dynamo models. Unfortunately, dynamo models based upon PS methods face a number of daunting challenges, which include exposing additional parallelism, leveraging hardware accelerators, exploiting hybrid parallelism, and improving the scalability of global memory transposes. Although these issues are a concern for most models, solutions for PS methods tend to require far more pervasive changes to underlying data and control structures. Further, improvements in performance in one model are difficult to transfer to other models, resulting in significant duplication of effort across the research community.We have developed an extensible software framework for pseudospectral methods called SpF that is intended to enable extreme scalability and optimal performance. High-level abstractions provided by SpF unburden applications of the responsibility of managing domain decomposition and load balance while reducing the changes in code required to adapt to new computing architectures. The key design concept in SpF is that each phase of the numerical calculation is partitioned into disjoint numerical kernels that can be performed entirely in-processor. The granularity of domain-decomposition provided by SpF is only constrained by the data-locality requirements of these kernels. SpF builds on top of optimized vendor libraries for common numerical operations such as transforms, matrix solvers, etc., but can also be configured to use open source alternatives for portability. SpF includes several alternative schemes for global data redistribution and is expected to serve as an ideal testbed for further research into optimal approaches for different network architectures.In this presentation, we will describe the basic architecture of SpF as well as preliminary performance data and experience with adapting legacy dynamo codes. We will conclude with a discussion of planned extensions to SpF that will provide pseudospectral applications with additional flexibility with regard to time integration, linear solvers, and discretization in the radial direction.

Pseudospectral (PS)↗

Relationship between electromagnetic and acoustic emissions during plastic deformation of gamma-irradiated LiF monocrystals

Simultaneous measurements of acoustic emissions (AE) and electromagnetic emissions (EME) during plastic deformation and destruction under uniaxial compression along <001> direction are made on LiF monocrystals after gamma irradiation by {sup 60}Co source. The irradiation doses are 1, 2, and 10 Mrad. The EME measurements in the radio-frequency range are carried out using two types of electromagnetic sensors: (i) a simple electrical stub antenna and (ii) a toroidal inductance coil. Two checking experiments on unirradiated crystals are performed as the starting point to discover the effect of gamma irradiation on acoustic and electromagnetic emissive ability of plastically deformed ionic crystals. Unirradiated LiF monocrystals demonstrate high-intensive EME at easy glide and work hardening stages, as well as at the fracture during destruction of the sample. At radiation doses more than {approx}1 Mrad, in the active loading stage the EME of LiF monocrystals vanishes, except few individual electromagnetic pulses (only at 1 and 2 Mrad doses), which are time correlated with well-defined drop-jumps on the loading diagram and therefore can be associated with macroscopic crack openings. Moderate electromagnetic activity in irradiated crystals occurs only in the final stage of deformation at the complete fracture of the sample. Thus, after gamma irradiation the formation of polarization currents due to dynamic interaction between charged vacancies and moving dislocations is suppressed, and only EME connected with the redistribution of the free charge on the crack branches is observed. Acoustic emission diagrams of low-irradiated LiF are typical for the work hardening stage in crystals containing a great amount of strong point stoppers. At larger irradiation doses the AE diagram displays quite different behavior at low- and high-loading regions with a sharp boundary between them. The low-loading region shows poor AE activity, which changes sharply into high-active burst-like emission with an increase in loading. The boundary between two regions shifts to higher loadings with radiation dose. The higher is the radiation dose the lower is the relative intensity of AE in the high-stressed region. The physical mechanisms of EME and AE in gamma-irradiated ionic crystals are discussed.

36 MATERIALS SCIENCE↗

Enabling Load Following Capability in the Transatomic Power MSR

This project is dedicated towards designing a fuel processing system that enables liquid-fueled molten salt reactors (MSR) to load follow by removing the dissolved xenon in the fuel salt. As one of the Gen-IV nuclear reactor concepts, the molten salt reactor receives increasing development interests in the recent years. One distinguishing feature of the liquid-fueled molten salt reactor is its improved ability to operate in a load-following mode by including the unique online fission product removal system. Load-following means that the reactor changes its power output based on the demand on the grid. Most of the current operating nuclear reactors have limited load-following ability and operate as the base load on the grid. Due to the rapid increase of solar energy, the requirement on load-following capacity is significantly increased because of the varying power output of the solar panels, yet the traditional load-following capacity is expected to decrease as the decarbonization of the grid continues. Therefore, the ability to perform load-following operation for the nuclear reactors will greatly enhance the resilience of the grid and make nuclear energy more economically competitive. This load-following feature is included in many commercial molten salt reactor designs, such as the designs by Transatomic Power, Terrestrial Energy, and Flibe Energy. Unfortunately, detailed analysis of the fuel processing system for commercial scale MSRs is still lacking, as well as how the fuel processing quantitively impacts the load-following operation. Moreover, experimental data for many of the underlying physics of fuel processing is limited. This project aims to pave the way for the fuel processing technology to advance to the commercial stage by performing combined experimental and simulation research. During the project period, four interconnected aspects of the development of the fuel processing system in liquid-fueled molten salt reactors are investigated. These aspects are the simulation and analysis of the fission product removal system, the fuel cycle simulation, the coupled reactor neutronics and thermal hydraulics transient simulation, and the gaseous fission product removal experiment. Multiphase CFD simulations are performed for components of the processing systems, and simplified air-water experiments are carried out to provide validation data. It is concluded that the CFD simulation can satisfactorily predict the system level performance of the components, and engineering models are constructed based on this success. Fuel cycle analysis is performed for two representative MSR design, the MSBR and the Transatomic Power MSR. Open-source code SaltProc is developed to incorporate the unique fuel processing system of the MSRs. It is concluded that the removal of xenon is essential for load-following operation in thermal spectrum MSR and Molten Salt Breeder Reactor. For the Transatomic Power MSR, the xenon poisoning effect is negligible due to its relatively fast neutron spectrum, though the overall fuel cycle economics still benefits from the removal of xenon. Coupled reactor neutronics and thermal hydraulics transient simulation is performed specifically for the Transatomic Power MSR. It is concluded that the reactor core design could perform power ramping fast enough to satisfy load-following operation. Combining the findings from each aspect, it is concluded that the load-following operation of a thermal neutron MSR is dependent upon the removal of xenon, which could be achieved for a commercial sized reactor using continuous inert gas sparging in a separate system with reasonable dimensions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Bicycle ergometer instrumentation to determine muscle and bone forces during exercise

It is hypothesized that bone loss experienced by astronauts in zero gravity conditions may be curtailed by appropriate exercise. According to Wolf's law, bone regenerates when muscles produce stresses by pulling on the bone during daily activity and/or exercise on Earth. to use this theory to prevent or decrease bone loss, one needs to quantify musculoskeletal loads and relate them to bone density changes. In the context of the space program, it is desirable to determine musculoskeletal loads during exercise (using the bicycle ergometer in this case) so that one may make similar measurements on Earth and in space. In this manner, load measurements on Earth may be used as reference to generate similar loads during exercise in space. The work reported in this document entails a musculoskeletal load measurement system that, when complete, will provide forces at muscle insertion points and other contact points, on bone. This data will be used by Dr. Beth A. Todd, who is also a SSF working with Dr. Shackelford, as input to a finite element model of bone sections to determine stress distributions. A bicycle ergometer has been instrumented to measure parameters needed to determine musculoskeletal forces during exercise. A primary feature of the system is its compactness. It uses small/light sensors without line-of-sight requirements. The system developed includes sensors, signal processing, a data acquisition system, and software to collect the data. The sensors used include optical encoders to measure position and orientation of the pedal (foot), accelerometers to determine kinematic parameters of the shank and thigh, load cells to measure pedal forces on the sagittal plane, and EMG probes to measure muscle activity. The signals are processed using anti-aliasing filters and amplifiers. The sensors' output is digitized using 30 channels of a board mounted inside a 486 class PC. A program sets the data acquisition parameters and collects data during a time period specified by the user. The data is put directly into a file on the hard disk in binary form. The 30 channels are sampled at 200 KHz, and each 30 channel scan is done at a rate of 1000 Hz. The instrumented ergometer has been flown in the KC-135 zero-gravity (zero-g) flight to collect information needed to determine musculoskeletal forces under these conditions. Similar information has been collected in 1-g conditions for comparision with the results from the zero-g case. At this time, the sets of data from both experiments are being processed. An existing methodology will be used to determine the kinematic parameters of the shank and thigh using accelerometer and encoder data. This methodology was developed during the fellow's previous NASA/ASEE fellowship and thanks to a Director's Grant. In the future, a methodology to determine the musculoskeletal forces using Newton's Law of Motion and optimization techniques will be developed to determine forces exerted by particular muscles.

Figueroa, Fernando↗

Instrumentation and Methods to Measure Dynamic Forces During Exercise Using the Horizontal Exercise Machine

It is hypothesized that bone loss experienced by astronauts in zero gravity conditions may be curtailed by appropriate exercise. According to Wolf's law, bone regenerates when muscles produce stresses by pulling on the bone during daily activity and/or exercise on Earth. To use this theory to prevent or decrease bone loss, one needs to quantify musculoskeletal loads and relate them to bone density changes. In the context of the space program, it is desirable to determine musculoskeletal loads during exercise so that one may make similar measurements on Earth and in space. In this manner, load measurements on Earth may be used as reference to generate similar loads during exercise in space. A research project to investigate the effects of high-resistive exercise to decrease bone density loss underzero-gravity conditions is being carried out in Life Sciences Research Laboratories at NASA JSC. The project consists of a bed-rest study whereby subjects remain in horizontal position for seventeen weeks. During the study, a subset of those subjects executes a regime of resistive exercises in the horizontal exercise machine (HEM). The HEM was designed so that subjects remain horizontal while exercising to minimize gravity loading even during exercise. Bone density of each subject is measured throughout the duration of their participation. The objective of the study is to determine if the resistive exercises are effective in diminishing or eliminating bone loss. My participation in this project relates to instrumentation, measurement, and processing of signals from displacement sensors (optical encoders) and load-cells. Measurement of displacements will be used to determine the motion of the body during exercise, and load measurements will be used (along with displacement data) to determine forces and torques exerted on each section of the body during exercise. Further, I have assisted in specifying new sensors to be added to the HEM and to a new prototype resistive exercise machine called the Interim Resistive Exercise Device (IRED). New load cells and encoders should be mounted in these devices to obtain more complete kineto-dynamic information. This report includes a description of the instrumentation that was built to perform measurements in the HEM and the IRED, along with the software that was developed to collect the measurements. It also includes examples of measurements taken in the HEM. Finally, a plan is laid out that describes how these measurements may be used to determine forces exerted by muscles for each exercise.

Figueroa, Fernando↗

Aerodynamically-Actuated Radical Shape-Change Concept

Aerodynamically-actuated radical shape change (AARSC) is a novel concept that enables flight vehicles to conduct a mission profile containing radically different flight regimes while possibly mitigating the typical penalties incurred by radical geometric change. Weight penalties are mitigated by utilizing a primary flight control to generate aerodynamic loads that then drive a shape-change actuation. The flight mission profile used to analyze the AARSC concept is that of a transport aircraft that cruises at a lower altitude than typical transports. Based upon a preliminary analysis, substantial fuel savings are realized for mission ranges below 2000 NM by comparison to a state-of-the-art baseline, with an increasing impact as mission range is reduced. The predicted savings are so significant at short-haul ranges that the shape-change concept rivals the fuel-burn performance of turboprop aircraft while completing missions in less time than typical jet aircraft. Lower-altitude cruise has also been sought after in recent years for environmental benefits, however, the performance penalty to conventional aircraft was prohibitive. AARSC may enable the opportunity to realize the environmental benefits of lower-altitude emissions coupled with mission fuel savings. The findings of this study also reveal that the AARSC concept appears to be controllable, turbulence susceptibility is likely not an issue, and the shape change concept appears to be mechanically and aerodynamically feasible.

Ivanco, Thomas G.↗

A Model Study of the Impact of Source Gas Changes on the Stratosphere for 1850-2100

The long term stratospheric impacts due to emissions of CO2, CH4, N2O, and ozone depleting substances (ODSs) are investigated using an updated version of the Goddard two-dimensional (2D) model. Perturbation simulations with the ODSs, CO2, CH4, and N2O varied individually are performed to isolate the relative roles of these gases in driving stratospheric changes over the 1850-2100 time period. We also show comparisons with observations and the God- 40 dard Earth Observing System chemistry-climate model simulations for the time period 1970-2100 to illustrate that the 2D model captures the basic processes responsible for longterm stratospheric change. The 2D simulations indicate that prior to 1940, the 45 ozone increases due to CO2 and CH4 loading outpace the ozone losses due to increasing N2O and carbon tetrachloride (CCl4) emissions, so that ozone reaches a broad maximum during the 1920s-1930s. This preceeds the significant ozone depletion during approx. 1960-2050 driven by the ODS loading. During the latter half of the 21st century as ODS emissions diminish, CO2, N2O, and CH4 loading will all have significant impacts on global total ozone based on the IPCC AIB (medium) scenario, with CO2 having the largest individual effect. Sensitivity tests illustrate that due to the strong chemical interaction between methane and chlorine, the CH4 impact on total ozone becomes significantly more positive with larger ODS loading. The model simulations also show that changes in stratospheric temperature, Brewer-Dobson circulation (BDC), and age of air during 1850-2100 are controlled mainly by the CO2 and ODS loading. The simulated acceleration of the BDC causes the age of air to decrease by approx. 1 year from 1860-2100. The corresponding photochemical lifetimes of N2O, CFCl3, CF2Cl2, and CCl4 decrease by 11-13% during 1960-2100 due to the acceleration of the BDC, with much smaller lifetime changes 4%) caused by changes in the photochemical loss rates.

Fleming, E. L.↗

Stratifying Tropical Fires by Land Cover: Insights into Amazonian Fires, Aerosol Loading, and Regional Deforestation

This study analyzes changes in the number of fires detected on forest, grass, and transition lands during the 2002-2009 biomass burning seasons using fire detection data and co-located land cover classifications from the Moderate Resolution Imaging Spectroradiometer (MODIS). We find that the total number of detected fires correlates well with MODIS mean aerosol optical depth (AOD) from year to year, in accord with other studies. However, we also show that the ratio of forest to savanna fires varies substantially from year to year. Forest fires have trended downward, on average, since the beginning of 2006 despite a modest increase in 2007. Our study suggests that high particulate matter loading detected in 2007 was likely due to a large number of savanna/agricultural fires that year. Finally, we illustrate that the correlation between annual Brazilian deforestation estimates and MODIS fires is considerably higher when fires are stratified by MODIS-derived land cover classifications.

TenHoeve, J. E.↗

Thermomechanical loading of multilayered cylindrical geometries in thermal cycling from 300 to 1300 K

The principal of multiple material layering is well known as an effective method of reducing heat transfer; however, thermal gradients can impose significant loads and lead to delamination and subsequent component failure. An analysis is developed and experimental data are discussed for the thermomechanical effects of multilayered materials on a heat sink substrate of cylindrical geometry subject to thermal cycling. The geometry is heated in cross-flow by a high-velocity flame and cooled in crossflow by ambient-temperature air from a critical flow orifice. Each layer of material possesses a threshold beyond which small changes in temperature or mechanical loading greatly influence the life in thermal cycling of the layered materials. Comparisons are made between the thermomechanical loads predicted by various numerical codes for the linear case and by a simplified analytic model.

Hendricks, R. C.↗

Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers

The dynamical nucleation theory Monte Carlo (DNTMC) application from the NWChem computational chemistry suite utilizes a Markov chain Monte Carlo, two-level parallel structure, with periodic synchronization points that assemble the results of independent finer-grained calculations. Like many such applications, the existing code employs a static partitioning of processes into groups and assigns each group a piece of the finer-grained parallel calculation. A significant cause of performance degradation is load imbalance among groups since the time requirements of the inner-parallel calculation varies widely with the input problem and as a result of the Monte Carlo simulation. We present a novel approach to load balancing such calculations with minimal changes to the application. We introduce the concept of a resource sharing barrier (RSB) – a barrier that allows process groups waiting on other processes’ work to actively contribute to their completion. The RSB load balancing technique is applied to the production DNTMC application code, resulting in a small code change of 200 lines and a reduction in execution time of up to 37%.

Arafat, Md H.↗