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Work function reduction by a redox-active organometallic sandwich complex
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A GPU-based Approach for Path Planning Optimization via Travel Length Reduction
Typically, before constructing an object with an additive manufacturing system, the 3D object must be sent through a process called slicing. Slicing converts a 3D object commonly in the form of an STL file into a set of layers by horizontally intersecting a plane with the object at various heights. At each height, called a layer, multiple 2D polygons can be generated. Each polygon represents a boundary for solid geometry and is called an island. Each island is then comprised of multiple path types in an attempt to optimally fill the polygon. To move between each island and each islands’ paths, travels are inserted. Travels are simply motion by the system to move from one area of construction to another. Travels do not contribute to the construction of the object, and so, are considered wasted motion. In large-scale additive manufacturing, objects can be quite large and the distance between islands can be large as well. As a result, these travels can waste a significant amount of time. Ideally, travels would be as short as possible, however, computing global minimal travel paths is computationally expensive. To combat this problem, researchers at Oak Ridge National Lab developed a GPU-based approach to travel insertion based on a unique factoradic representation. This representation was then utilized by the GPU to solve the Traveling Salesman Problem (TSP). This algorithm was able to compute global minimal travel paths quickly resulting in faster object construction. A general investigation was also carried out to determine when a GPU vs CPU implementation would be beneficial.
Simulation-based machine shop operations scheduling system for energy cost reduction
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Mo-, V-, and Fe-Nitrogenases Use a Universal Eight-Electron Reductive-Elimination Mechanism To Achieve N 2 Reduction
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Lattice Anharmonicity of Stereochemically Active Lone Pairs Controls Thermochromic Band Gap Reduction of PbVO3Cl
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First and Second Reductions in an Aprotic Solvent: Comparing Computational and Experimental One-Electron Reduction Potentials for 345 Quinones
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Salinity-Induced Reduction of Interfacial Energies and Kinetic Factors during Calcium Carbonate Nucleation on Quartz
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Insights into the Composition and Function of a Bismuth-Based Catalyst for Reduction of CO2 to CO
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Considering a Possible Role for [H-Fe 4 N(CO) 12 ] 2- in Selective Electrocatalytic CO 2 Reduction to Formate by [Fe 4 N(CO) 12 ] -
[Fe 4 N(CO) 12 ] - is a first-row transition element electrocatalyst that selectively produces C–H bonds to give formate from CO 2 in water at -1.2 V vs SCE. We present a thermochemical analysis which probes the possibility that [H-Fe 4 N(CO) 12 ] 2– ((H- 1 ) 2– ) is an intermediate in this process: we show that (H- 1 ) 2– is accessible at -1.2 V vs SCE, but if it were formed, we predict that it would generate H 2 . [Fe 4 N(CO) 12 ] 3– and (H- 1 ) 2– were interrogated spectroscopically, and the product of CO loss, [Fe 4 N(CO) 9 (μ-CO) 2 ] 3– , was synthesized and characterized. Ultimately, we demonstrate that (H- 1 ) 2– is an unlikely participant in the catalytic transformation of CO 2 to formate.
Selective Electrocatalytic Reduction of Nitrous Oxide to Dinitrogen with an Iron Porphyrin Complex
Nitrous oxide (N 2 O) is the third largest contributor to anthropogenic greenhouse gas emissions and plays a detrimental role in the depletion of ozone. Despite the contribution of N 2 O as an atmospheric pollutant, there are currently only a few examples of electrochemical N 2 O remediation to N 2 . Herein we report the electrocatalytic deoxygenation of N 2 O by iron tetraphenylporphyrin (FeTPP) to form N 2 with quantitative Faradaic efficiency and an observed rate of 1.91 s –1 . No degradation was observed after controlled potential electrolysis. Mechanistic investigation of the proposed catalytic steps determined that hydrogen-bond donors are critical for accelerating N 2 O activation and that proton transfer is involved in the rate-determining step.