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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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Building large microkinetic models with first-principles׳ accuracy at reduced computational cost
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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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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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Plastic strain gradients and transient fatigue crack growth: A computational study
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Computational simulation of a 100 kW dual circulating fluidized bed reactor processing coal by chemical looping with oxygen uncoupling
Chemical looping with oxygen uncoupling (CLOU) is a promising carbon capture technology that utilizes two interconnected fluidized-bed reactors to separate oxygen from air using a metal oxide, and then to use that oxygen to combust fuel in a nitrogen-free environment. CLOU is particularly well suited for solid fuels such as coal since released O 2 will readily combust with solid char. This study presents simulations of the University of Utah's dual fluidized bed chemical looping process development unit (PDU) operating as a CLOU system at 100 kW th , using CPFD Software's Barracuda-VR™ CFD modeling program. A full 3D model of the PDU was used including both reactors, as well as loop seals and cyclone separators. Hydrodynamic settings and the drag model are based on previous cold-flow validation experiments. Mechanisms describing CLOU reaction kinetics for cuprous oxide oxidation in the air reactor and cupric oxide reduction in the fuel reactor were adapted from previously completed experimental work. Coal char kinetics were based on the carbon-hydrogen-nitrogen-oxygen-sulfur, CHNOS, method. Submodels for devolatilization, gasification, and homogenous gas-phase reactions used relationships from the literature. Results predict volatile burnout almost immediately, though coal combustion continues into the upper portions of the fuel reactor and cyclone. Lastly, nitrogen gas leakage into the fuel reactor is shown to be mostly carryover from the air reactor