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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A non-intrusive optical approach to characterize heliostats in utility-scale power tower plants: Flight path generation/optimization of unmanned aerial systems

A newly developed in situ non-intrusive optical (NIO) approach has been developed to survey various types of heliostat optical errors for a concentrating solar power (CSP) tower plant. To measure mirror surface slope error, facet canting error, and heliostat tracking error at a sub-milliradian accuracy, NIO requires several reflection images scanned over each individual heliostat. For a utility-scale plant that typically includes more than 10,000 heliostats, an unmanned aerial system (UAS) is crucial for efficient implementation of the NIO method. Here, we develop a flight path generation/optimization algorithm to plan more efficient UAS paths to collect NIO data over a utility-scale heliostat field. The algorithm considers NIO data requirements, all potential constraints, optimization within each subfield, and operational flexibility. Case studies are presented to illustrate the feasibility and robustness of the developed flight path algorithm. The path planning algorithm may also find applications elsewhere, such as drone-driven imaging under extreme conditions.

14 SOLAR ENERGY↗
DOE OSTI2024

Component innovations for lower cost mechanical vapor compression

Despite significant capital and operating costs, mechanical vapor compression (MVC) remains the preferred technology for challenging brine concentration applications. Here, this work seeks to assess the dependence of MVC costs on feedwater salinity and desired water recovery and to quantify the value of improved component performance or reduced component costs for reducing the levelized cost of water (LCOW) of MVC. We built a cost optimization model coupling thermophysical, heat and mass transfer, and technoeconomic models to optimize and identify low cost MVC system designs as a function of feedwater salinity and water recovery. The LCOW ranges over 3.6 to 6.1 $\$$/m 3 for seawater feed salinities of 25–150 g/kg and water recoveries of 40–80 %. We then perform sensitivity analysis on parameter inputs to isolate irreducible costs and determine high value component innovation targets. The LCOW was most sensitive to evaporator material costs and performance, including the overall heat transfer coefficient in the evaporator. Process and material innovations such as polymer-composite evaporator tubes that reduce evaporator costs by 25 % without reducing heat transfer performance by more than 10 % would result in MVC cost reductions of 8 %.

42 ENGINEERING↗
DOE OSTI2023

Tuning counterion chemistry to reduce carrier localization in doped semiconducting carbon nanotube networks

Understanding and controlling the impact that electrostatic interactions have on the transport of injected charge carriers is important for the utilization of pi-conjugated semiconductors in opto-electronic applications. Here, we explore the impact of dopant chemical and electronic structure on the doping efficacy and charge carrier transport in semiconducting single-walled carbon nanotube (s-SWCNT) networks using molecular charge-transfer dopants based on functionalized icosahedral dodecaborane (DDB) clusters. Calculations indicate that localization of electron density on the DDB core reduces the coulombic interactions that contribute to hole localization in the s-SWCNTs, thereby improving charge carrier transport. The enhanced delocalization produces an increase in the electrical conductivity and thermopower at lower charge carrier densities, yielding enhanced thermoelectric transport and a thermoelectric power factor that surpasses the previous best in class for enriched s-SWCNT thin-film networks. This strategy can be applied broadly across pi-conjugated semiconductors to tune and enhance performance in a variety of energy harvesting devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Probing the consistency of cosmological contours for supernova cosmology

As the scale of cosmological surveys increases, so does the complexity in the analyses. This complexity can often make it difficult to derive the underlying principles, necessitating statistically rigorous testing to ensure the results of an analysis are consistent and reasonable. This is particularly important in multi-probe cosmological analyses like those used in the Dark Energy Survey (DES) and the upcoming Legacy Survey of Space and Time, where accurate uncertainties are vital. In this paper, we present a statistically rigorous method to test the consistency of contours produced in these analyses and apply this method to the Pippin cosmological pipeline used for type Ia supernova cosmology with the DES. We make use of the Neyman construction, a frequentist methodology that leverages extensive simulations to calculate confidence intervals, to perform this consistency check. A true Neyman construction is too computationally expensive for supernova cosmology, so we develop a method for approximating a Neyman construction with far fewer simulations. We find that for a simulated dataset, the 68% contour reported by the Pippin pipeline and the 68% confidence region produced by our approximate Neyman construction differ by less than a percent near the input cosmology; however, they show more significant differences far from the input cosmology, with a maximal difference of 0.05 in $Ω$ M and 0.07 in w. In conclusion, this divergence is most impactful for analyses of cosmological tensions, but its impact is mitigated when combining supernovae with other cross-cutting cosmological probes, such as the cosmic microwave background.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Broad Distribution of Local Polar States Generates Large Electrothermal Properties in Pb-Free Relaxor Ferroelectrics

Electrothermal energy conversion provides attractive solutions for global energy management, such as energy harvesting from waste heat using pyroelectric energy conversion (PEC) and efficient cooling of portable electronics or data servers using the electrocaloric effect. Relaxor ferroelectrics are attractive for electrothermal energy conversion because of their large pyroelectric coefficients over a wide temperature range. Although Pb-based relaxors are well-known, toxicity concerns have mandated the intense search for Pb-free alternatives. Here, we engineered (Ba,Ca)TiO 3 -based relaxors based on a multisite doping strategy, which show promising electrothermal performance, viz. a maximum PEC efficiency of 14% and electrocaloric refrigeration capacity of 115 J/kg. Using local-scale structural analysis, we provide an atomistic model for large electrothermal properties in the newly designed Pb-free ferroelectrics, whereby a temperature-independent continuous distribution of cation displacement directions creates easy pathways for microscopic polarization reorientation. This research provides key structural insight for future atomic-scale engineering of environmentally sustainable ferroelectrics in energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Synthetic Accessibility and Sodium Ion Conductivity of the Na8–x A x P2O9 (NAP) High-Temperature Sodium Superionic Conductor Framework

Advancement of solid-state electrolytes (SSEs) for all solid-state batteries typically focuses on modification of a known structural framework to improve conductivity, e.g., cation substitution for an immobile ion or varying the concentration of the mobile ions. Novel frameworks can be disruptive by enabling fast ion conduction aided by different structure and diffusion mechanisms, thereby unlocking optimal conductors with different properties. Herein, we perform a high-throughput survey of a structural framework for sodium ion conduction, Na8–x A x P2O9 (NAP), to understand the family’s thermodynamic stability, synthesizability, and ionic conduction. We show that the parent phase Na4TiP2O9 (NTP) undergoes a structural distortion (with accompanying conductivity transition) due to unstable phonons arising from pseudo-Jahn–Teller mode in the 1D titanium chains. Screening compounds in which Ti is substituted by other metals computationally reveal a number of candidates that are predicted to be low in formation energy and have high predicted ionic conductivities. High-throughput experimental and subsequent methodology optimization trials deliver one new compound, Na4SnP2O9 (NSP). X-ray diffraction (XRD), microscopy, and spectroscopy characterization indicate that the room-temperature structure of NSP is similar to the high-temperature, orthorhombic NTP phase but with some small unresolved structural differences. These uncharacterized structural details are speculated to limit the ion conductivity. Temperature-dependent XRD and electrochemical impedance spectroscopy indicate multiple coupled conductivity–structure transitions at a high temperature. We demonstrate the challenges with synthesis development and a priori identification of promising SSE phases as a major bottleneck in new (energy) materials development.

Chemical reactions↗
DOE OSTI2021

Optimization of Tape Casting for Fabrication of Li 6.25 Al 0.25 La 3 Zr 2 O 12 Sheets

Tape casting is an attractive technology for the scalable manufacturing of thin lithium garnet electrolyte (LLZO) layers for solid state battery applications. Processing of LLZO is complicated by many factors including lithium volatilization, abnormal grain growth, and phase instability, which are exacerbated by high surface area to volume ratios. In this work a sintering protocol for commercially available Li 6.25 Al 0.25 La 3 Zr 2 O 12 Sheets (Al-LLZO) powder was developed that requires no mother-powder covering or externally applied pressure. MgO was investigated as a sintering additive to improve density and ionic conductivity of the Al-LLZO sheets and produce a fine-grained microstructure. Al-LLZO sheets with 5 wt % MgO had densities of > 90% and ionic conductivity > 2 × 10 -4 S/cm. The optimized ceramic composition and sintering protocol were used to compare several tape casting binder systems. A "green"water-based system using methylcellulose as a binder was developed with green and final properties comparable to those obtained with solvent-based systems.

25 ENERGY STORAGE↗
DOE OSTI2020

Multiobjective Optimal Controlled Variable Selection for a Gas Turbine–Solid Oxide Fuel Cell System Using a Multiagent Optimization Platform

Hybrid gas turbine–fuel cell systems have immense potential for high efficiency in electrical power generation with cleaner emissions compared with fossil-fueled power generation. We report a systematic controlled variable (CV) selection method is deployed for a hybrid gas turbine–fuel cell system in the HyPer (hybrid performance) facility at the U.S. Department of Energy’s National Energy Technology Laboratory (NETL) for maximizing its economic and control performance. A three-stage approach is used for the CV selection comprising a priori analysis, multiobjective optimization, and a posteriori analysis. The a priori analysis helps to screen off several candidate CVs, thus reducing the size of the combinatorial optimization problem for multiobjective CV selection. For optimal CV selection, a transfer function model of the HyPer facility is identified. By considering several candidate models, the final transfer function model is selected using Akaike’s Final Prediction Error criterion. Experimental data from the HyPer facility are used to estimate the noise in the measurement data. For solving the combinatorial multiobjective optimization problem for CV selection, a multiagent optimization platform comprising simulated annealing, genetic algorithm, and efficient ant colony optimization algorithms is used. Pareto-optimal CV sets exhibit a high trade-off between the economic and control objective. The a posteriori analysis is undertaken for several top Pareto-optimal CV sets. An optimal CV set is selected that shows the best compromise between process economics and controllability under both nominal and off-design conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A Novel Multiagent Resource Sharing Algorithm for Control of Advanced Energy Systems

This paper implements a novel resource sharing control strategy on a fuel cell–gas turbine hybrid power system at the National Energy Technology Laboratory’s Hybrid Performance Facility (Hyper). In a fuel cell–gas turbine hybrid power system, the simultaneous interaction of the gas turbine and the fuel cell creates a tightly coupled environment characterized by conflicting dynamics. In this paper, a model-free control approach is applied to solve the tightly coupled control problem posed by this challenging environment. Specifically, this control problem is presented as a resource sharing problem that can be solved using a resource sharing algorithm that is defined based on the distribution construction concept. This algorithm creates computational agents and solves the problem through the distribution and redistribution of shared resources defined as blocks. Furthermore, two agents were created; the first agent (agent 1) controls the gas turbine speed by adjusting the electric load, and the second agent (agent 2) controls the cathode mass flow through the fuel cell using the cold-air bypass valve. A parametric study was performed over the course of 15 experimental tests for both agents 1 and 2 through an evaluation of the responses based on setpoint changes. The algorithm was shown to have behavior comparable to a previously implemented multi-input multioutput state-space controller, which was designed through a model-based control approach. The resource sharing algorithm was able to find stable performance during run-time operations without any prior system knowledge identification on the power plant and without creating models used in traditional control strategies.

25 ENERGY STORAGE↗
DOE OSTI2025

Oxygen Defect Configurations in Single-Phase UO 2.15

Hyperstoichiometric UO 2.15 was characterized by neutron total scattering at high temperature in the single-phase UO 2+x region of the U/O phase diagram. The diffraction data confirmed a single-phase fluorite structure at high temperature. Analysis of the short-range data showed that the same structural model does not fit the pair distribution functions well. Instead, structural models containing specific configurations of oxygen defect clusters best represent the local atomic arrangement. In conclusion, prevalent defect clusters previously proposed were fit to the experimental data, and moderately distorted oxygen cuboctahedra hypothesized by recent molecular dynamics simulations fit the data most accurately.

neutron pair-distribution function analysis↗
DOE OSTI2024

Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid Time-Dependent Density Functional Theory Calculations

Here we extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state near-gap hybrid DFT to calculate absorption spectra within linear-response time-dependent generalized Kohn-Sham DFT (LR-GKS-TDDFT) for systems consisting of thousands of valence electrons within a grid-based/plane-wave representation. A mixed deterministic/fragmented-stochastic compression of the exchange kernel, here using long-range explicit exchange functionals, provides an efficient method for accurate optical spectra. Both real-time propagation as well as frequency-resolved Casida-equation-type approaches for spectra are presented, and the method is applied to large molecular dyes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Stochastic GW -GPU: Rapid Quasi-Particle Energies for Molecules beyond 10,000 Atoms

StochasticGW is a code for computing accurate quasi-particle (QP) energies of molecules and material systems in the GW approximation. StochasticGW utilizes the stochastic Resolution of the Identity (sROI) technique to enable a massively parallel implementation with computational costs that scale semilinearly with system size, allowing the method to access systems with tens of thousands of electrons. Here, we introduce a new implementation, StochasticGW-GPU, for which the main bottleneck steps have been ported to GPUs and give substantial performance improvements over previous versions of the code. We showcase the new code by computing band gaps of hydrogenated silicon clusters (Si x H y ) containing up to 10,001 atoms and 35,144 electrons, and we obtain individual QP energies with a statistical precision of better than ±0.03 eV with times-to-solution of less than 1 h.

Thomas, Phillip S. [Lawrence Berkeley National Lab↗
DOE OSTI2024

Atomic and Electronic Structure in MgO–SiO 2

Understanding disordered structure is difficult due to insufficient information in experimental data. Here, we overcome this issue by using a combination of diffraction and simulation to investigate oxygen packing and network topology in glassy (g-) and liquid (l-) MgO–SiO 2 based on a comparison with the crystalline topology. We find that packing of oxygen atoms in Mg 2 SiO 4 is larger than that in MgSiO 3 , and that of the glasses is larger than that of the liquids. Moreover, topological analysis suggests that topological similarity between crystalline (c)- and g-(l-) Mg 2 SiO 4 is the signature of low glass-forming ability (GFA), and high GFA g-(l-) MgSiO 3 shows a unique glass topology, which is different from c-MgSiO 3 . We also find that the lowest unoccupied molecular orbital (LUMO) is a free electron-like state at a void site of magnesium atom arising from decreased oxygen coordination, which is far away from crystalline oxides in which LUMO is occupied by oxygen’s 3s orbital state in g- and l-MgO–SiO 2 , suggesting that electronic structure does not play an important role to determine GFA. We finally concluded the GFA of MgO–SiO 2 binary is dominated by the atomic structure in terms of network topology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗