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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Gaussian process regression as a surrogate model for the computation of dispersion relations
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A computational thermodynamic and kinetic study of chlorine binding to the Zr(0001) surface
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A comparative experimental and computational study of methanol, ethanol, and n-butanol flames
Laminar flame speeds and extinction strain rates of premixed methanol, ethanol, and n-butanol flames were determined experimentally in the counterflow configuration at atmospheric pressure and elevated unburned mixture temperatures. Additional measurements were conducted also to determine the laminar flame speeds of their n-alkane/air counterparts, namely methane, ethane, and n-butane in order to compare the effect of alkane and alcohol molecular structures on high-temperature flame kinetics. For both propagation and extinction experiments the flow velocities were determined using the digital particle image velocimetry method. Laminar flame speeds were derived through a non-linear extrapolation approach based on direct numerical simulations of the experiments. Two recently developed detailed kinetics models of n-butanol oxidation were used to simulate the experiments. The experimental results revealed that laminar flame speeds of ethanol/air and n-butanol/air flames are similar to those of their n-alkane/air counterparts, and that methane/air flames have consistently lower laminar flame speeds than methanol/air flames. The laminar flame speeds of methanol/air flames are considerably higher compared to both ethanol/air and n-butanol/air flames under fuel-rich conditions. Numerical simulations of n-butanol/air freely propagating flames, revealed discrepancies between the two kinetic models regarding the consumption pathways of n-butanol and its intermediates. (author)
Refractive indices of diverse data set of polymers: A computational QSPR based study
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Computation of virtual X-ray diffraction patterns from discrete dislocation structures
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Comparing non-destructive 3D X-ray computed tomography with destructive optical microscopy for microstructural characterization of fiber reinforced composites
Due to their lightweight, relatively high stiffness properties, and formability into complex shapes, discontinuous fiber composites are advantageous for producing small and medium size components. Improved characterization techniques and post-processing methodologies are required for more reliable quantification of the microstructure and defect distributions in these materials, in order to employ model-based approaches to assess their structural integrity. This work compares a non-destructive X-ray approach with a destructive optical microscopy approach for characterizing the microstructural attributes, specifically the fiber volume fraction, porosity volume fraction, fiber orientation distribution, and fiber length distribution of discontinuous glass fibers in a polypropylene matrix. Additionally, a method for destructively determining the ambiguous components of the orientation tensor (related to the sign ambiguity of the out-of-plane angle in a destructive cross-sectional cut of a fiber) over a large surface area is included. It was found that fiber volume fraction and average fiber aspect ratio matched well, while fiber orientation and porosity detection had small but notable differences. The differences in the detection capabilities of each technique are quantified and discussed shedding light on the specific advantages and disadvantages of each approach, and enabling engineers to quantify uncertainty in their microstructural characterization measurements especially as they relate to model based structural integrity activities.
In-situ imaging of advanced materials subjected to in-plane biaxial loading using X-ray micro-computed tomography
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Applications of Computational Science for Understanding Enzymatic Deconstruction of Cellulose
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Efficient multi-objective calibration of a computationally intensive hydrologic model with parallel computing software in Python
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Plastic strain gradients and transient fatigue crack growth: A computational study
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