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A low-communication, parallel algorithm for solving PDEs based on range decomposition
This work proposes a new, low-communication algorithm for solving PDEs on massively parallel computers. The range decomposition (RD) algorithm exposes coarse-grain parallelism by applying nested iteration and adaptive mesh refinement locally before performing a global communication step. Just a few such steps are observed to be sufficient to obtain accuracy within a small multiple of discretization error. The target applications are petascale and exascale machines, where hierarchical parallelism is required and traditional parallel numerical PDE communication patterns are costly because of message latency. The RD algorithm uses a partition of unity to equally distribute the error, and thus, the work. The computational advantages of this approach are that the decomposed problems can be solved in parallel without any communication until the partitioned solutions are summed. This offers potential advantages in the paradigm of expensive communication but very cheap computation. This paper introduces the method and explains the details of the communication step. Two performance models are developed, showing that the latency cost associated with a traditional parallel implementation of nested iteration is proportional to log(P) 2 , whereas the RD method reduces the communication latency to log(P), while maintaining similar bandwidth costs. Numerical results for two problems, Laplace and advection diffusion, demonstrate the enhanced performance, and a heuristic argument explains why the method converges quickly.
1E 1415.6+2557 - An X-ray-selected BL Lacertae object in a luminous galaxy
The identification of a fifth serendipitous Einstein source with a new BL Lac object in a very luminous galaxy is reported. The resolved component is well fitted by an exponential disk with scale length 18 kpc and absolute magnitude of roughly -24.2. A redshift of 0.237 is derived from stellar absorption features. No emission lines are seen in the 3200-9000 A wavelength range. Decomposition of the optical spectrum into a standard galaxy plus a power law yields a spectral index of 0.5 + or - 0.5, significantly flatter than in the average BL Lac object. Linear polarization of the nonstellar component is about 6 percent in the 4500-7000 A wavelength range. The X-ray flux in the 0.3-3.5 keV band is 1.16 x 10 to the -11th ergs/sq cm/s, corresponding to a luminosity of 3.5 x 10 to the 45th ergs/s . The radio flux density is 85.6 mJy at 20 cm and 54.5 mJy at 6 cm.
Effects of tensile loading during annealing of alnico melt spun ribbons
Conventional magnetic annealing (MA) of the permanent magnet alloy alnico involves application of an external magnetic field at temperatures within the spinodal decomposition range. This field biases the growth of the Fe-Co rich, ferromagnetic α 1 -phase in an energetically favorable 〈001〉 direction in alignment with the applied field within an Al-Ni rich, paramagnetic α 2 -phase. Utilizing a magnetic field to bias the α 1 -phase may limit alnico from reaching theoretical coercivity due to (1) the field having maximum biasing ability at temperatures near the Curie temperature where large α 1 -phase nanorods form and (2) connectivity of the α 1 -phase occurs unavoidably during MA. Both decrease the effective shape anisotropy of the α 1 -phase, thereby reducing coercivity. Herein, we explore tensile-loading as a biasing mechanism to control and optimize the final alnico nanostructure beyond that achieved by MA. Two samples of melt-spun alnico were heat-treated at 860 °C for 5 minutes: one sample was subjected to 10 MPa tensile stress for comparison with a stress-free control sample. Structural and magnetic characterization revealed that the stress-annealed ribbon sample possessed expected phase assemblages, but was distinguished by a ∼2× larger grain diameter and an elongated anisotropic α 1 -phase within grains that were oriented to a shear stress along 〈001〉 directions at an angle of ∼45° relative to the loading direction. Both types of annealing produced a similar increase in the coercivity and remanence, but a decrease in saturation magnetization.
Addition Curing Thermosets Endcapped with 4-Amino (2.2) Paracyclophane
A new family of addition curing polyimides were prepared that contained 4-amino (2.2)-paracyclophane as the endcap. An improved synthesis of the endcap 4-amino-(2.2) cyclophane was accomplished increasing the yield to 60 percent and simplifying the procedure. DSC and rheological analysis of endcapped polyimide oligomers confirmed that the onset for polymerization of the ethylene bridge was 250 C. C-13 CP/MAS NMR was used to determine the structural changes of the oligomers after thermal treatment. The cyclophane capped polyimides were successfully compression molded to form void free neat resin specimens. Tg's as high as 353 C were obtained by thermomechanical analysis for postcured samples. Preliminary thermal stability studies suggest that these resins have a high onset of decomposition ranging from 549 to 567 C.
Flexible Ablators Char Depths LHMEL Test Results
Char and pyrolysis zone depths give physical evidence of peak temperature reached in depth: The pyrolyzing material acts as a temperature indicator within its characteristic thermal decomposition range. A matrix of novel flexible ablators were laser tested in one component of material screening for NASA Entry, Descent and Landing research for future Mars missions. LHMEL tests were run both on virgin materials, and on previously charred materials for a dual pulse simulation of the heating due to aerocapture followed by atmospheric entry. The test models were machined to expose the cross-sections. Char measurements were made at three locations near the center of the exposed area. Data are presented showing the char depths developed in these flexible materials, grouped by reinforcing fiber and pyrolyzing material type.
Investigation of nitric oxide decomposition in the temperature range 2500-4100 K
The decomposition of nitric oxide has been studied in the temperature range 2500-4100 K using a shock-tube technique. The principle result of the study was the determination of the rate constant (k) for the reaction O + NO yields N + O2. Mixtures of NO and N2O diluted in argon or krypton were heated by incident shock waves and the infrared emission from the fundamental vibration-rotation band of NO at 5.3 microns was used to monitor the time-varying NO concentration. The experimental values of k are fit closely by the expression k = (2.36 times 10 to the 9th power) x T x exp(-38,640/RT) cm cu/mole-sec, which also provides a good fit to previous data at higher and lower temperatures.
Fluoroalkyl-functional imidazoles and imidazolium–based ionic liquids prepared via thiol-ene/yne click chemistry
A fluorinated thiol was systematically investigated against a diverse set of –ene- and –yne-bearing imidazole and imidazolium substrates in the pursuit of new cation-fluorinated, omniphobic (hydrophobic and oleophobic) ionic liquids for aerospace applications. Compounds were prepared using UV-initiated click chemistry at quantitative conversion and purified with relative ease. Seven ionic liquids were synthesized and have isolated yields ranging from 74% to >99%. Five of the new cation-fluorinated ionic liquids are hydrophobic and two are liquids at room temperature. In addition to hydrophobicity, the seven ionic liquids’ solubilities were qualitatively examined across a wide spectrum of conventional organic solvents. Of note, the majority of the prepared ionic liquids are insoluble in water and hexanes yet soluble in methanol, acetone, acetonitrile, and dichloromethane. In addition to intriguing solubility properties, the ionic liquids in this study have high densities without the incorporation of heavy atoms, ranging from 1.596 to 1.924 g cm –3 . The fluorinated salts also show good short-term thermal stability in air, with decomposition temperatures ranging from 215 °C to 320 °C. Other relevant characterization methods include spectroscopy, thermal analysis, and physical property measurements where appropriate. The X-ray crystal structure of a divalent, cation-fluorinated ionic liquid from this study was also obtained and shows unique fluorous domains in the extended structure, providing valuable insight into the materials’ physical properties. Furthermore, this work highlights a family of compounds moving towards omniphobic ionic liquids yielding potential possibilities for future applications.
Unraveling the Pyrolytic Behavior and Kinetics of Single Polymers and Plastic-Rich Municipal Solid Waste Using Thermal Analysis
Pyrolysis is a highly promising thermochemical recycling technology for converting heterogenous plastic waste into sustainable fuels in a single step. Therefore, understanding the pyrolysis mechanism is essential for enabling rational reactor design and enhancing efficient recycling techniques. In this study, the thermal degradation behaviors and corresponding kinetics of pure polymers (PE, PP, and PET) and plastic-rich MSW were examined using simultaneous thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Experiments were carried out in the temperature range of 30-800°C with variable heating rates from 5°C/min to 20°C/min in an ultra-high purity Argon atmosphere. Our results indicated that the plastic pyrolysis was an endothermic process, with varying decomposition temperature ranges depending on their structure and composition. Various iso-conversional model-free methods (Friedman, Flynn-Wall-Ozawa, Starink, and Kissinger-Akahira-Sunose) were utilized to determine the apparent activation energy of the plastic degradation, which increased in the following order: PET (214 kJ/mol), PP (218 kJ/mol), PE (245 kJ/mol), and MSW (249 kJ/mol). Finally, Criado’s master plots were employed to identify the best-fitting reaction model and the pre-exponential factor was subsequently determined.
Microbe-iron interactions control lignin decomposition in soil
Lignin decomposition is critically linked to terrestrial carbon (C) cycle due to the enormous C mass of lignin and its importance in controlling overall rates of litter decomposition. Interactions between lignin and iron (Fe) minerals have been increasingly recognized as key mediators of lignin decomposition in experimental studies. However, we still lack a quantitative understanding of how Fe minerals interact with microbes to control lignin decomposition. Here, we leveraged experimental results from an incubation of Fe-rich soil, in which lignin decomposition rates were measured at aerobic conditions after four levels of pre-treated O2 availability, to examine microbe-Fe (MiFe) interactions in lignin decomposition with a MiFe model. We quantified how Fe redox cycling interacted with microbial activities to control lignin decomposition via data-model integration. Our results showed that the MiFe model with time-dependent growth and mortality functions better represented CO2 release from lignin decomposition (R2 ranging from 0.96 to 0.97) than models assuming either first-order or Michaelis-Menten kinetics. Reduction of Fe(III) to Fe(II) after pre-treatments with lower O2 availability stimu-lated the Fenton reaction to break down macro-molecular lignin into small molecules available to microbes. The small molecules of lignin and necromass bounded with oxidized Fe and were protected from decomposition. After 1-year incubation, the model implied that most of C stabilized with Fe minerals was derived from small molecular lignin C. Our quantitative analysis of microbe-Fe interactions sheds new light on lignin decomposition and preservation and helps improve model prediction of soil C persistence under global change.
A parsimonious modular approach to building a mechanistic belowground carbon and nitrogen model
Abstract Soil decomposition models range from simple empirical functions to those that represent physical, chemical, and biological processes. Here we develop a parsimonious, modular C and N cycle model, the Dual Arrhenius Michaelis‐Menten‐Microbial Carbon and Nitrogen Phyisology (DAMM‐MCNiP), that generates testable hypotheses regarding the effect of temperature, moisture, and substrate supply on C and N cycling. We compared this model to DAMM alone and an empirical model of heterotrophic respiration based on Harvard Forest data. We show that while different model structures explain similar amounts of variation in respiration, they differ in their ability to infer processes that affect C flux. We applied DAMM‐MCNiP to explain an observed seasonal hysteresis in the relationship between respiration and temperature and show using an exudation simulation that the strength of the priming effect depended on the stoichiometry of the inputs. Low C:N inputs stimulated priming of soil organic matter decomposition, but high C:N inputs were preferentially utilized by microbes as a C source with limited priming. The simplicity of DAMM‐MCNiP's simultaneous representations of temperature, moisture, substrate supply, enzyme activity, and microbial growth processes is unique among microbial physiology models and is sufficiently parsimonious that it could be incorporated into larger‐scale models of C and N cycling.
Monitoring the propagation of mechanical discontinuity using data-driven causal discovery and supervised learning
Mechanical wave transmission through a material is influenced by the mechanical discontinuity in the material. The propagation of embedded discontinuities can be monitored by analyzing the wave-transmission measurements recorded by a multipoint sensor system placed on the surface of the material. The proposed workflow monitors the propagation of mechanical discontinuity through three stages, namely initial, intermediate, and final stages, by using supervised learning followed by data-driven causal discovery. To the end, the workflow processes the multipoint waveform measurements resulting from a single impulse source, while considering the effects of wave attenuation, dispersion and multiple wave-propagation modes due to the discontinuity and material boundaries. Among various feature reduction techniques ranging from decomposition methods to manifold approximation methods, the features derived based on statistical parameterizations of the measured waveforms lead to reliable monitoring that is robust to changes in precision, resolution, and signal-to-noise ratio of the multipoint sensor measurements. The numbers of zero-crossing, negative-turning, and positive turning in the waveforms are the strongest causal signatures of the propagation of mechanical discontinuity. Higher order moments of the waveforms, such as variance, skewness and kurtosis, are also strong causal signatures of the propagation. Finally, the newly discovered causal signatures confirm that the statistical correlations and conventional feature rankings are not always statistically significant indicators of causality.
The Fungal Tree of Life: from Molecular Systematics to Genome-Scale Phylogenies
The kingdom Fungi is one of the more diverse clades of eukaryotes in terrestrial ecosystems, where they provide numerous ecological services ranging from decomposition of organic matter and nutrient cycling to beneficial and antagonistic associations with plants and animals. The evolutionary relationships of the kingdom have represented some of the more recalcitrant problems in systematics and phylogenetics. The advent of molecular phylogenetics, and more recently phylogenomics, has greatly advanced our understanding of the patterns and processes associated with fungal evolution, however. In this article, we review the major phyla, subphyla, and classes of the kingdom Fungi and provide brief summaries of ecologies, morphologies, and exemplar taxa. We also provide examples of how molecular phylogenetics and evolutionary genomics have advanced our understanding of fungal evolution within each of the phyla and some of the major classes. In the current classification we recognize 8 phyla, 12 subphyla, and 46 classes within the kingdom. The ancestor of fungi is inferred to be zoosporic, and zoosporic fungi comprise three lineages that are paraphyletic to the remainder of fungi. Fungi historically classified as zygomycetes do not form a monophyletic group and are paraphyletic to Ascomycota and Basidiomycota. Ascomycota and Basidiomycota are each monophyletic and collectively form the subkingdom Dikarya.
Promising Thermoelectric Materials for Terrestrial-Space Applications
Since the discovery of state-of-the-art thermoelectric materials in the 1960s, little improvement has been made in the thermoelectric material efficiency. Although numerous materials have been investigated for their thermoelectric properties, ZT value of 1 has not been significantly exceeded. This paper presents a new family of materials with the skutterudite crystal structure which, based on initial results obtained on several compounds of this family, has a good potential for thermoelectric applications. This class of materials covers a wide range of decomposition temperatures and bandgaps, which could be used for low, intermediate to high temperature applications.
Nanometer-Resolved Spectroscopic Study Reveals the Conversion Mechanism of CaO·Al 2 O 3 ·10H 2 O to 2CaO·Al 2 O 3 ·8H 2 O and 3CaO·Al 2 O 3 ·6H 2 O at an Elevated Temperature
The main binding phases of calcium aluminate cement (CAC) concrete, CaO·Al2O3·10H2O (CAH10) and 2CaO·Al 2 O 3 ·8H 2 O (C 2 AH 8 ), slowly convert to 3CaO·Al 2 O 3 ·6H 2 O (C 3 AH 6 ) and Al(OH) 3 (AH 3 ). This reaction increasingly speeds up at a temperature higher than ~30 °C, and over time leads to significant strength loss in CAC concrete. Because of the lack of direct evidence that simultaneously probes morphological and chemical/crystallographic information, intense debate remains whether the conversion is generated by a solid-state or through-solution reaction. The conversion of CAH 10 at an elevated temperature is studied herein using synchrotron-radiation-based X-ray spectromicroscopy capable of acquiring near edge X-ray absorption fine structure data and ptychographic images with a resolution of ~15 nm. We demonstrate that, when stored at 60 °C, CAH 10 first converts to C 2 AH 8 by solid-state decomposition, followed by the through-solution formation of C 3 AH 6 . The C 3 AH 6 crystallizes from both the relics of dissolved C 2 AH 8 and from the surface of existing C 3 AH 6 crystals. The solid-state decomposition of CAH 10 occurs in multiple sites inside the CAH 10 crystals; the spatial range of each decomposition site spans a few tens of nanometers, which overcomes the kinetics barrier of ion transportation in the solid-state. Our work provides the first nanoscale crystal-chemical evidence to explain the microstructure evolution of converted CAC concrete.
Thermal Decomposition Behavior of Ammonium Perchlorate and of an Ammonium-Perchlorate-Based Composite Propellant
The thermal decomposition of ammonium perchlorate (AP) and ammonium-perchlorate-based composite propellants is studied using the simultaneous thermogravimetric modulated beam mass spectrometry (STMBMS) technique. The main objective of the present work is to evaluate whether the STMBMS can provide new data on these materials that will have sufficient detail on the reaction mechanisms and associated reaction kinetics to permit creation of a detailed model of the thermal decomposition process. Such a model is a necessary ingredient to engineering models of ignition and slow-cookoff for these AP-based composite propellants. Results show that the decomposition of pure AP is controlled by two processes. One occurs at lower temperatures (240 to 270 C), produces mainly H2O, O2, Cl2, N2O and HCl, and is shown to occur in the solid phase within the AP particles. 200(micro) diameter AP particles undergo 25% decomposition in the solid phase, whereas 20(micro) diameter AP particles undergo only 13% decomposition. The second process is dissociative sublimation of AP to NH3 + HClO4 followed by the decomposition of, and reaction between, these two products in the gas phase. The dissociative sublimation process occurs over the entire temperature range of AP decomposition, but only becomes dominant at temperatures above those for the solid-phase decomposition. AP-based composite propellants are used extensively in both small tactical rocket motors and large strategic rocket systems.
Reparameterizing Litter Decomposition Using a Simplified Monte Carlo Method Improves Litter Decay Simulated by a Microbial Model and Alters Bioenergy Soil Carbon Estimates
Litter decomposition determines soil organic matter (SOM) formation and plant-available nutrient cycles. Therefore, accurate model representation of litter decomposition is critical to improving soil carbon (C) projections of bioenergy feedstocks. Soil C models that simulate microbial physiology (i.e., microbial models) are new to bioenergy agriculture, and their parameterization is often based on small datasets or manual calibration to reach benchmarks. Here, we reparameterized litter decomposition in a microbial soil C model (CORPSE - Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment) using the continental-scale Long-term Inter-site Decomposition Experiment Team (LIDET) dataset which documents decomposition across a range of litter qualities over a decade. Here, we conducted a simplified Monte Carlo simulation that constrained parameter values to reduce computational costs. The LIDET-derived parameters improved modeled C and nitrogen (N) remaining, decomposition rates, and litter mean residence times as compared to Baseline parameters. We applied the LIDET litter decomposition parameters to a microbial bioenergy model (Fixation and Uptake of Nitrogen – Bioenergy Carbon, Rhizosphere, Organisms, and Protection) to examine soil C estimates generated by Baseline and LIDET parameters. LIDET parameters increased estimated soil C in bioenergy feedstocks, with even greater increases under elevated plant inputs (i.e., by increasing residue, N fertilization). This was due to the integrated effects of plant litter quantity, quality, and agricultural practices (tillage, fertilization). Collectively, we developed a simple framework for using large-scale datasets to inform the parameterization of microbial models that impacts projections of soil C for bioenergy feedstocks.
Steering the Methane Dry Reforming Reactivity of Ni/La 2 O 3 Catalysts by Controlled In Situ Decomposition of Doped La 2 NiO 4 Precursor Structures
The influence of A- and/or B-site doping of Ruddlesden-Popper perovskite materials on the crystal structure, stability, and dry reforming of methane (DRM) reactivity of specific A 2 BO 4 phases (A = La, Ba; B = Cu, Ni) has been evaluated by a combination of catalytic experiments, in situ X-ray diffraction, X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS), and aberration-corrected electron microscopy. At room temperature, B-site doping of La 2 NiO 4 with Cu stabilizes the orthorhombic structure ( Fmmm ) of the perovskite, while A-site doping with Ba yields a tetragonal space group ( I 4/ mmm ). We observed the orthorhombic-to-tetragonal transformation above 170 °C for La 2 Ni 0.9 Cu 0.1 O 4 and La 2 Ni 0.8 Cu 0.2 O 4 , slightly higher than for undoped La 2 NiO 4 . Loss of oxygen in interstitial sites of the tetragonal structure causes further structure transformations for all samples before decomposition in the temperature range of 400 °C-600 °C. Controlled in situ decomposition of the parent or A/B-site doped perovskite structures in a DRM mixture (CH 4 :CO 2 = 1:1) in all cases yields an active phase consisting of exsolved nanocrystalline metallic Ni particles in contact with hexagonal La 2 O 3 and a mixture of (oxy)carbonate phases (hexagonal and monoclinic La 2 O 2 CO 3 , BaCO 3 ). Differences in the catalytic activity evolve because of (i) the in situ formation of Ni-Cu alloy phases (in a composition of >7:1 = Ni:Cu) for La 2 Ni 0.9 Cu 0.1 O 4 , La 2 Ni 0.8 Cu 0.2 O 4 , and La 1.8 Ba 0.2 Ni 0.9 Cu 0.1 O 4 , (ii) the resulting Ni particle size and amount of exsolved Ni, and (iii) the inherently different reactivity of the present (oxy)carbonate species. Based on the onset temperature of catalytic DRM activity, the latter decreases in the order of La 2 Ni 0.9 Cu 0.1 O 4 ~ La 2 Ni 0.8 Cu 0.2 O 4 ≥ La 1.8 Ba 0.2 Ni 0.9 Cu 0.1 O 4 > La 2 NiO 4 > La 1.8 Ba 0.2 NiO 4 . Simple A-site doped La 1.8 Ba 0.2 NiO 4 is essentially DRM inactive. The Ni particle size can be efficiently influenced by introducing Ba into the A site of the respective Ruddlesden-Popper structures, allowing us to control the Ni particle size between 10 nm and 30 nm both for simple B-site and A-site doped structures. Hence, it is possible to steer both the extent of the metal-oxide-(oxy)carbonate interface and its chemical composition and reactivity. Counteracting the limitation of the larger Ni particle size, the activity can, however, be improved by additional Cu-doping on the B-site, enhancing the carbon reactivity. Exemplified for the La 2 NiO 4 based systems, we show how the delicate antagonistic balance of doping with Cu (rendering the La 2 NiO 4 structure less stable and suppressing coking by efficiently removing surface carbon) and Ba (rendering the La 2 NiO 4 structure more stable and forming unreactive surface or interfacial carbonates) can be used to tailor prospective DRM-active catalysts.