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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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High-Accuracy Semiempirical Quantum Models Based on a Minimal Training Set
A great need exists for computationally efficient quantum simulation approaches that can achieve an accuracy similar to high-level theories at a fraction of the computational cost. In this regard, we have leveraged a machine-learned interaction potential based on Chebyshev polynomials to improve density functional tight binding (DFTB) models for organic materials. The benefit of our approach is two-fold: (1) many-body interactions can be corrected for in a systematic and rapidly tunable process, and (2) high-level quantum accuracy for a broad range of compounds can be achieved with ~0.3% of data required for one advanced deep learning potential. Our model exhibits both transferability and extensibility through comparison to quantum chemical results for organic clusters, solid carbon phases, and molecular crystal phase stability rankings. Overall, our efforts thus allow for high-throughput physical and chemical predictions with up to coupled-cluster accuracy for systems that are computationally intractable with standard approaches.
Minimizing Structural Heterogeneity in DNA Self-Assembled Dye Templating via DNA Origami-Tuned Conformations
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On the Preferred Active Sites of Promoted MoS 2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition
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How to Minimize Faradaic Efficiency Error in Electrochemical CO 2 Reduction for Gas Products
Faradaic efficiency (FE) is an important metric for evaluating electrochemical processes, such as carbon dioxide reduction, that is often used for performance comparisons. Although the equation to calculate FE is well-known, details needed to yield accurate values are often overlooked, potentially leading to errors exceeding 100%. Avoiding any errors is crucial for drawing correct conclusions, especially during a catalysis optimization process. Factors with high potential for FE errors include incorrect mass flow rates and temperature values, imprecise gas chromatography calibrations, and uncorrected gas viscosities, while factors with less potential are also identified. In conclusion, this manuscript presents FE calculation guidelines intended for both newcomers and experts in the field of electrochemical fuel production.
Minimizing Interfacial Resistance between Polymer Electrolytes and Metal Electrodes Using Applied Current
Reducing the interfacial resistance between different phases in electrochemical systems is crucial for enabling practical applications. In this work, we proposed a process for reducing the interfacial resistance between polymer electrolytes and metal electrodes. Thus far in the literature, the lowest interfacial resistance reported in these systems is 15 Ω·cm2. In this study, assembled and preconditioned symmetric cells with lithium–indium alloy electrodes showed similar values. The current through the cell was increased in steps up to the limiting current. This resulted in a permanent decrease of the interfacial resistance to values as low as 1 Ω·cm2, a value that is comparable to that of optimized lithium-ion batteries. The proposed process is general, and it could be applied to any combination of polymer electrolytes and metal electrodes.
Minimization of Gibbs Energy in High-Pressure Multiphase, Multicomponent Mixtures through Particle Swarm Optimization
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Minimizing Toxicity and Optimizing Lubricity of Ionic Liquids for Eco-Friendly Lubrication
As much as 60 million liters of lubricating fluids end up in the environment annually, and thus, the environmental impact of lubricants is increasingly recognized in addition to meeting the rheological and tribological requirements. Although US Environmental Protection Agency-approved environmentally acceptable base fluids are available, there is a lack of additives that are both nontoxic and effective in wear protection. Here, this study reports the successful development of a new class of ionic liquids (ILs) with demonstrated significantly lower aquatic toxicity and superior friction reduction and wear protection capabilities compared with a commercial lubricant additive and some ILs reported in the literature. Specifically, ammonium phosphate and phosphonium phosphate ILs with four-carbon alkyls have been identified with balanced oil solubility, thermal stability, toxicity, and lubricity, which provide fundamental insights for future development of eco-friendly ILs.
Risk Minimization in Scale-Up of Biomass and Waste Carbon Upgrading Processes
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Higher Wood Density Lowers Feedstock Cost and Has Minimal Impact on Biomass Conversion to Biofuels
Poplar and other woody feedstocks have the potential to provide up to 200 million tons of biomass per year that can be converted to liquid fuels. Most forestry strategies that aim to increase biomass productivity per hectare rely on short rotation plantations of fast-growing varieties. The improvement of the wood density as a key trait itself has largely been overlooked. We evaluated natural variation in wood density across a population of genetically diverse Populus trichocarpa trees grown in a common garden. Wood density varies greatly within this population but is heritable; higher wood density was not systematically associated with reduced growth, challenging assumptions of a trade-off between wood density and biomass accumulation. Furthermore, denser wood led to significant improvements throughout the supply chain including lowering biomass production and transportation costs. Higher density did not correlate with changes in biomass composition. Density did not impact bioconversion in the two feedstock-to-fuel pipelines tested (pretreatment by ionic liquids and fermentation to bisabolene or soaking in aqueous ammonia and fermentation to ethanol) on a representative subset of poplars. These findings highlight wood density as a promising breeding target for accelerating the development of high-yielding, conversion-efficient bioenergy crops and as an avenue for increasing landuse efficiency and reducing biomass transportation cost.