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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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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Optimizing Catalysis by Combining Molecular Scaling Relationships: Iron Porphyrin-Catalyzed Electrochemical Oxygen Reduction as a Case Study

Here, the present work demonstrates the generality of molecular scaling relationships toward achieving faster catalysis at lower overpotentials. In iron porphyrin-catalyzed oxygen reduction, independent tuning of the catalyst E 1/2 and buffer pK a resulted in improvement of both the maximum turnover frequency (TOF max ) and the effective overpotential (η eff ). Interestingly, the most optimal system is achieved with the most reducing catalyst and a weak buffered acid—a perhaps counterintuitive conclusion. More generally, this study illustrates a path to optimization of catalytic systems through their differing responses to changes in the intrinsic features of the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Improving the SWAT forest module for enhancing water resource projections: A case study in the St. Croix River basin

Abstract Insufficiently calibrated forest parameters of the Soil & Water Assessment Tool (SWAT) may introduce uncertainties to water resource projections in forested watersheds. In this study, we improved SWAT forest parameterization and phosphorus cycling representations to better simulate forest ecosystems in the St. Croix River basin, and we further examined how those improvements affected model projections of streamflow, sediment, and nitrogen export under future climate conditions. Simulations with improved forest parameters substantially reduced model estimates of water, sediment, and nitrogen fluxes relative to those based on default parameters. Differences between improved and default projections can be attributed to the enhanced representation of forest water consumption, nutrient uptake, and protection of soil from erosion. Better representation of forest ecosystems in SWAT contributes to constraining uncertainties in water resource projections. Results of this study highlight the importance of improving SWAT forest ecosystem representations in projecting delivery of water, sediment, and nutrients from land to rivers in response to climate change, particularly for watersheds with large areas of forests. Improved forest parameters and the phosphorus weathering algorithms developed in this study are expected to help enhance future applications of SWAT to investigate hydrological and biogeochemical consequences of climate change.

Yang, Qichun↗
DOE OSTI2023

Predicting wind farm operations with machine learning and the P2D‐RANS model: A case study for an AWAKEN site

Abstract The power performance and the wind velocity field of an onshore wind farm are predicted with machine learning models and the pseudo‐2D RANS model, then assessed against SCADA data. The wind farm under investigation is one of the sites involved with the American WAKE experimeNt (AWAKEN). The performed simulations enable predictions of the power capture at the farm and turbine levels while providing insights into the effects on power capture associated with wake interactions that operating upstream turbines induce, as well as the variability caused by atmospheric stability. The machine learning models show improved accuracy compared to the pseudo‐2D RANS model in the predictions of turbine power capture and farm power capture with roughly half the normalized error. The machine learning models also entail lower computational costs upon training. Further, the machine learning models provide predictions of the wind turbulence intensity at the turbine level for different wind and atmospheric conditions with very good accuracy, which is difficult to achieve through RANS modeling. Additionally, farm‐to‐farm interactions are noted, with adverse impacts on power predictions from both models.

17 WIND ENERGY↗
DOE OSTI2015

First-principles multiple-barrier diffusion theory. The case study of interstitial diffusion in CdTe

The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. As a result, we found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is general for many other systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Proven Technologies for the Solidification of Complex Liquid Radioactive Waste (LRW): Global Case Studies of Applications and Disposal Options - 20424

Legacy radioactive waste streams from the Cold War still exist and newly generated waste streams from nuclear power plants and research institutes go untreated and expose environmental hazards at many nuclear sites. The nature of the waste is diverse, depending upon the source or the process from which it originated. The most problematic waste streams include complex liquids such as organic (tri-butyl-phosphate TBP) solutions contaminated with Pu and U isotopes, mixed sludge types, high acid radioactive waste, H-3 contaminated organic and aqueous streams, etc. Technological, environmental and economic challenges exist for the treatment and disposal of such waste streams. A proven technology that has been applied to LRW on a global basis provides one option as a low-cost solution to legacy streams and small volume, highly complex LRW frequently found during decommissioning at nuclear power plants and weapons sites. The engineered polymer technology from Nochar, USA, is capable of solidifying standard and highly complex LLW and ILW waste streams for interim or final storage, or for incineration. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlled and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗