Evolution of a Materials Data Infrastructure

The field of materials science and engineering is writing a new chapter in its evolution, one of digitally empowered materials discovery, development, and deployment. The 2008 Integrated Computational Materials Engineering (ICME) study report helped usher in this paradigm shift, making a compelling case and strong recommendations for an infrastructure supporting ICME that would enable access to precompetitive materials data for both scientific and engineering applications. With the launch of the Materials Genome Initiative in 2011, which drew substantial inspiration from the ICME study, digital data was highlighted as a core component of a Materials Innovation Infrastructure, along with experimental and computational tools. Over the past 10 years, our understanding of what it takes to provide accessible materials data has matured and rapid progress has been made in establishing a Materials Data Infrastructure (MDI). We are learning that the MDI is essential to eliminating the seams between experiment and computation by providing a means for them to connect effortlessly. Additionally, the MDI is becoming an enabler, allowing materials engineering to tie into a much broader model-based engineering enterprise for product design.     

Synthesis,characterization, and thermal behaviors of tannin stearates prepared from quebracho and pine bark extracts

Reported is the preparation of various condensed tannin stearates and the associated chemical characterization and thermal properties of these products. Stearate esters of condensed tannins from both quebracho and pine bark extracts were prepared in generally high, isolated yields from reaction with stearic acid chloride. Tannin esterification was confirmed by both Fourier transform infrared and nuclear magnetic resonance (NMR), and the average degree of stearate substitution was calculated from ¹H‐NMR analysis. Product degree of substitution (DS) was observed to proportionately increase with higher stearic acid chloride ratio with maximum DS values of 4.0 and 5.1 achieved for quebracho and pine tannins, respectively. Thermal analysis revealed that tannin stearate products have increased thermal stability with a degradation onset at significantly higher temperature for those samples possessing relatively greater DS. Analysis using differential scanning calorimetry revealed isolated products to consist of multiple components which exhibit interesting melt behaviors, a likely result from their work up on isolation. However, multiple melt features of the individual components in products were lost on heating to give single, broad melt endotherms due to coalescence of sample components. Furthermore, tannin stearate samples with high DS show relatively greater endothermic melting at higher temperature than those samples with lower DS. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010     

Penetration equations for ogive-nose rods into aluminum targets

We present penetration equations for rigid, ogive-nose, rod projectiles that penetrate aluminum targets at normal impact. Comparisons of depth of penetration data and predictions from a previously published penetration equation derived from spherical, cavity-expansion methods show excellent agreement for striking velocities to 1800 m/s. We then identify a small parameter in the penetration equation, perform a power-series expansion, and obtain approximate penetration equations. These approximate equations are very accurate for striking velocities to 1300 m/s and display clearly the dominant problem parameters.     

Spatial, spectral and temporal patterns of tropical forest cover change as observed with multiple scales of optical satellite data

This article describes the development of a methodology for scaling observations of changes in tropical forest cover to large areas at high temporal frequency from coarse resolution satellite imagery. The approach for estimating proportional forest cover change as a continuous variable is based on a regression model that relates multispectral, multitemporal MODIS data, transformed to optimize the spectral detection of vegetation changes, to reference change data sets derived from a Landsat data record for a study site in Central America. A number of issues involved in model development are addressed here by exploring the spatial, spectral and temporal patterns of forest cover change as manifested in a time-series of multi-scale satellite imagery.The analyses highlighted the distinct spectral change patterns from year-to-year in response to the possible land cover trajectories of forest clearing, regeneration and changes in climatic and land cover conditions. Spectral response in the MODIS Calibrated Radiances Swath data set followed more closely with the expected patterns of forest cover change than did the spectral response in the Gridded Surface Reflectance product. With forest cover change patterns relatively invariant to the spatial grain size of the analysis, the model results indicate that the best spectral metrics for detecting tropical forest clearing and regeneration are those that incorporate shortwave infrared information from the MODIS calibrated radiances data set at 500-m resolution, with errors ranging from 7.4 to 10.9% across the time periods of analysis.     

Secondary organic aerosol formation from the photooxidation of p- and o-xylene

The formation of secondary organic aerosol (SOA) from the photooxidation of xylene isomers (m-, p-, and o-xylenes) has been extensively investigated. The dependence of SOA aerosol formation on the structure of xylene isomers in the presence of NO was confirmed. Generally, SOA formation of p-xylene was less than that of m- and o-xylenes. This discrepancy varies significantly with initial NOx levels. In a NOx-free environment, the difference of aerosol formation between o- and p-xylenes becomes insignificant. Several chemical pathways for the SOA dependence on structure and NOx are explored, with the experimental findings indicating that organic peroxides may be a major key to explaining SOA formation from aromatic hydrocarbons.     

Volcanoes as a source of geothermal energy

The thermal energy available from high-temperature magma is calculated to be 8 × 10¹⁴ kcal/km³ and an upper bound for volcanic energy of 3 × 10¹⁸ kcal/volcano is determined. Approximately one-third of the energy may be obtained between about 750 and 1150 °C (i.e. above the solidification temperature of the magma), while the remaining two-thirds is available from magma in the solid state between ambient and around 750 °C. Gas dissolved in the magma possesses about 4% of the thermal energy and a large portion of that energy is potentially available as high-temperature steam. After removal of water, the gas remaining is a low-Btu gas with a heat of combustion of about 0.3 kcal/l. Utilization of both the thermal and combustion energy is the subject of current research projects.     

Verification of FM9801: An Out-of-Order Microprocessor Model with Speculative Execution, Exceptions, and Program-Modifying Capability

We have verified the FM9801, a microprocessor design whose features include speculative execution, out-of-order issue and completion of instructions using Tomasulo's algorithm, and precise exceptions and interrupts. As a correctness criterion, we used a commutative diagram that compares the result of the pipelined execution from a flushed state to another flushed state with that of the sequential execution. Like many pipelined microprocessors, the FM9801 may not operate correctly if the executed program modifies itself. We discuss the condition under which the processor is guaranteed to operate correctly. In order to show that the correctness criterion is satisfied, we introduce an intermediate abstraction that records the history of executed instructions. Using this abstraction, we define a number of invariant properties that must hold during the operation of the FM9801. We verify these invariant properties, and then derive the proof of the commutative diagram from them. The proof has been mechanically checked by the ACL2 theorem prover.