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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 OSTI2020

Identification of combustion mode under MILD conditions using Chemical Explosive Mode Analysis

Direct Numerical Simulations (DNS) data of Moderate or Intense Low-oxygen Dilution (MILD) combustion are analysed in this paper to identify the contributions of the autoignition and flame modes. This is performed using an extended Chemical Explosive Mode Analysis (CEMA) which accounts for diffusion effects allowing it to discriminate between deflagration and autoignition. This analysis indicates that in premixed MILD combustion conditions, the main combustion mode is ignition for all dilution and turbulence levels and for the two reactant temperature conditions considered. In non-premixed conditions, the preponderance of the ignition mode was observed to depend on the axial location and mixture fraction stratification. With a large mixture fraction lengthscale, ignition is more preponderant in the early part of the domain while the deflagrative mode increases further downstream. On the other hand, when the mixture fraction lengthscale is small, sequential autoignition is observed. Finally, the various combustion modes are observed to correlate strongly with mixture fraction where lean mixtures are more likely to autoignite while stoichiometric and rich mixtures are more likely to react as deflagrative structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Flowthrough Pretreatment of Softwood under Water-only and Alkali Conditions

Flowthrough pretreatment provides valuable insight in the fundamentals of deconstruction of plant biomass. In this study, the potential softwood degradation pathways under water-only and alkali conditions were determined by elucidating the deconstructed biomass-derived products at 0-270 °C for 2-10 min at a flow rate of 25 mL/min with water-only or alkaline at initial pH of 8, 9, 11, and 12, respectively. Results indicated that the initial pH value was a convenient indicator along with the severity parameter to control biomass degradation through the non-oxidative (pH<9) and oxidative (pH=9) pathways. Up to 100 % of hemi-sugars, 90 % of cellulose, and 70 % of lignin were derived from softwood under non-oxidative conditions at severity parameter LogR0 around 5.5, respectively. On the contrary, at pH 12, the oxidative degradation resulted in pretreated hydrolysate rich in monomeric and oligomeric phenolic products as well as glycolic acid, acetic acid, and formic acid from carbohydrates. The two dimensional 1H-13C heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) analysis revealed that non-oxidative degradation at initial pH values lower than 9 mainly cleaved ß-O-4, all of the ß-ß, and ß-5/a-O-4 linkages, whereas substantial aromatic ring structures with limited ß-O-4 structures remaining at pH 12 through oxidative degradation.

Zhang, Libing↗
DOE OSTI2019

Dynamic Interplay between Copper Tetramers and Iron Oxide Boosting CO2 Conversion to Methanol and Hydrocarbons under Mild Conditions.

Atomically precise subnanometer catalysts are of significant interest because of their remarkable efficiency in a variety of catalytic reactions. However, the dynamic changes of active sites under reaction conditions, in particular, the transition of cluster-oxide interface structure have not yet been well-elucidated, lacking in situ measurements. By using multiple state-of-the-art in situ characterizations, here we show a dynamic interplay between copper tetramers and iron oxides in a single-size Cu-4/Fe2O3 catalyst, yielding an enrichment of surface Cu-4-Fe2+ species under reaction conditions that boosts CO2 hydrogenation at near-atmospheric pressures. During reaction, Cu-4 clusters facilitate the reduction of Fe2O3 producing surface-rich Fe2+ species in the proximate sites. The as-formed Fe2+ species in return promotes CO2 activation and transformation over Cu4 cluster, resulting in strikingly high methanol synthesis at low temperatures and C-1/C-3 hydrocarbon production in a high-temperature regime. The discovery of highly active Cu-4-Fe2+ sites thus provides new insights for the atomic-level design of copper catalyst toward high-efficiency CO2 conversion under mild conditions.

CO2 conversion↗
DOE OSTI2013

Salmonella Modulates Metabolism During Growth under Conditions that Induce Expression of Virulence Genes

Salmonella enterica serovar Typhimurium (S. Typhimurium) is a facultative pathogen that uses complex mechanisms to invade and proliferate within mammalian host cells. To investigate possible contributions of metabolic processes in S. Typhimurium grown under conditions known to induce expression of virulence genes, we used a metabolomics-driven systems biology approach coupled with genome scale modeling. First, we identified distinct metabolite profiles associated with bacteria grown in either rich or virulence-inducing media and report the most comprehensive coverage of the S. Typhimurium metabolome to date. Second, we applied an omics-informed genome scale modeling analysis of the functional consequences of adaptive alterations in S. Typhimurium metabolism during growth under our conditions. Excitingly, we observed possible sequestration of metabolites recently suggested to have immune modulating roles. Modeling efforts highlighted a decreased cellular capability to both produce and utilize intracellular amino acids during stationary phase culture in virulence conditions, despite significant abundance increases for these molecules as observed by our metabolomics measurements. Model-guided analysis suggested that alterations in metabolism prioritized other activities necessary for pathogenesis instead, such as lipopolysaccharide biosynthesis.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Exponential reduction of finite volume effects with twisted boundary conditions

Here, flavor-twisted boundary conditions can be used for exponential reduction of finite volume artifacts in flavor-averaged observables in lattice QCD calculations with S U ( N f ) light quark flavor symmetry. Finite volume artifact reduction arises from destructive interference effects in a manner closely related to the phase averaging which leads to large N c volume independence. With a specific choice of flavor-twisted boundary conditions, finite volume artifacts for flavor-singlet observables in a hypercubic spacetime volume are reduced to the size of finite volume artifacts in a spacetime volume with periodic boundary conditions that is four times larger.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Robust Scheduling of Microgrids Considering Unintentional Islanding Conditions

This paper proposes a robust scheduling model for microgrids considering the stochastic unintentional islanding conditions. The proposed model minimizes the total operating cost of the microgrid by efficiently coordinating the supply of power from local distributed energy resources and the main grid. To capture the prevailing uncertainties in renewable generation and demand as well as unintentional islanding conditions, a two-stage adaptive robust optimization model is formulated to minimize the total operating cost under the worst realization of the modeled uncertainties. The column and constraint generation (C&CG) method is used to solve the problem in an iterative manner. The solution of the proposed scheduling model ensures robust microgrid operation in consideration of all possible realization of renewable generation, demand and unintentional islanding condition. Numerical simulations on a microgrid consisting of a wind turbine, a PV panel, a fuel cell, two micro-turbines, a diesel generator and a battery demonstrate the effectiveness of the proposed approach.

Liu, Guodong↗
DOE OSTI2013

High throughput nanostructure-initiator mass spectrometry screening of microbial growth conditions for maximal β-glucosidase production

Production of biofuels via enzymatic hydrolysis of complex plant polysaccharides is a subject of intense global interest. Microbial communities are known to express a wide range of enzymes necessary for the saccharification of lignocellulosic feedstocks and serve as a powerful reservoir for enzyme discovery. However, the growth temperature and conditions that yield high cellulase activity vary widely, and the throughput to identify optimal conditions has been limited by the slow handling and conventional analysis. A rapid method that uses small volumes of isolate culture to resolve specific enzyme activity is needed. In this work, a high throughput nanostructure-initiator mass spectrometry (NIMS)-based approach was developed for screening a thermophilic cellulolytic actinomycete, Thermobispora bispora , for β-glucosidase production under various growth conditions. Media that produced high β-glucosidase activity were found to be I/S + glucose or microcrystalline cellulose (MCC), Medium 84 + rolled oats, and M9TE + MCC at 45°C. Supernatants of cell cultures grown in M9TE + 1% MCC cleaved 2.5 times more substrate at 45°C than at all other temperatures. While T. bispora is reported to grow optimally at 60°C in Medium 84 + rolled oats and M9TE + 1% MCC, approximately 40% more conversion was observed at 45°C. This high throughput NIMS approach may provide an important tool in discovery and characterization of enzymes from environmental microbes for industrial and biofuel applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Breaking generalized covariance, classical renormalization, and boundary conditions from superpotentials

Superpotentials offer a direct means of calculating conserved charges associated with the asymptotic symmetries of space-time. Yet superpotentials have been plagued with inconsistencies, resulting in nonphysical or incongruent values for the mass, angular momentum, and energy loss due to radiation. The approach of Regge and Teitelboim, aimed at a clear Hamiltonian formulation with a boundary, and its extension to the Lagrangian formulation by Julia and Silva have resolved these issues, and have resulted in a consistent, well-defined and unique variational equation for the superpotential, thereby placing it on a firm footing. A hallmark solution of this equation is the KBL superpotential obtained from the first-order Lovelock Lagrangian. Nevertheless, here we show that these formulations are still insufficient for Lovelock Lagrangians of higher orders. We present a paradox, whereby the choice of fields affects the superpotential for equivalent on-shell dynamics. We offer two solutions to this paradox: either the original Lagrangian must be effectively renormalized, or that boundary conditions must be imposed, so that space-time be asymptotically maximally symmetric. Non-metricity is central to this paradox, and we show how quadratic non-metricity in the bulk of space-time contributes to the conserved charges on the boundary, where it vanishes identically. This is a realization of the gravitational Higgs mechanism, proposed by Percacci, where the non-metricity is the analogue of the Goldstone boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

An Efficient Copper-Based Redox Shuttle Bearing a Hexadentate Polypyridyl Ligand for DSCs under Low-Light Conditions

A Cu complex featuring a hexadentate ligand was synthesized and evaluated as a redox shuttle in dye-sensitized solar cell (DSC) devices, which exhibited excellent performance under low-light conditions. Cu-based redox shuttles (RSs) have been shown to perform remarkably well under low-light conditions; however, most of the known Cu-based RSs employ bidentate pyridyl ligands and often require bulky flanking groups adjacent to the nitrogen donors of these ligands to prevent distortion and binding of exogenous Lewis bases such as 4- tert -butylpyridine (TBP) that are added to enhance cell performance. Without the bulky substituents, the bidentate ligands are susceptible to ligand exchange with TBP. In this context, we have developed a Cu-based RS with a preorganized multidentate ligand designed to facilitate efficient electron transfer kinetics and high stability via the chelate effect. The Cu system, [Cu(bpyPY4)] 2+/+ , reported here is supported by the hexadentate polypyridyl ligand bpyPY4 (6,6'-bis(1,1-di(pyridine-2-yl)ethyl)-2,2'-bipyridine) and examined as a RS in DSCs. From X-ray crystallography and variable-temperature 1 H NMR studies, bpyPY4 provides a dynamic coordination environment around the metal center. Cyclic voltammetry and UV–visible and NMR spectroscopy indicate that noncoordinated pyridyl donors block binding of TBP to copper. DSC devices using [Cu(bpyPY4)] 2+/+ as the redox electrolyte gave a power conversion efficiency (PCE) value of 4.9% under 1 sun illumination (100 mW/cm 2 ). Strikingly, the device performance increased to 11.11% when irradiated with 2400 lux (0.5 mW/cm 2 ) via a fluorescent lamp light source and improved further to 15.2% PCE at 13500 lux (2.10 mW/cm 2 ). In conclusion, the Cu redox shuttle is an intriguing candidate for implementation with narrow band gap sensitizers with low oxidation potentials, which are important for high photocurrent DSC devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Numerical modeling of the solar wind flow with observational boundary conditions

In this paper we describe our group efforts to develop a self-consistent, data-drivenmodel of the solar wind (SW) interaction with the local interstellar medium. The motion of plasma in this model is described with the MHD approach, while the transport of neutral atoms is addressed by either kinetic or multi-fluid equations. The model and its implementation in the Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS) are continuously tested and validated by comparing our results with other models and spacecraft measurements. In particular, it was successfully applied to explain an unusual SW behavior discovered by the Voyager 1 spacecraft, i.e., the development of a substantial negative radial velocity component, flow turning in the transverse direction, while the latitudinal velocity component goes to very small values. We explain recent SW velocity measurements at Voyager 1 in the context of our 3-D, MHD modeling. We also present a comparison of different turbulence models in their ability to reproduce the SW temperature profile from Voyager 2 measurements. The boundary conditions obtained at 50 solar radii from data-driven numerical simulations are used to model a CME event throughout the heliosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys. Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

On the resolvent of multidimensional operators with frequently changing boundary conditions in the case of the homogenized Dirichlet condition

We consider an elliptic operator in a multidimensional domain with frequently changing boundary conditions in the case when the homogenized operator contains the Dirichlet boundary condition. We prove the uniform resolvent convergence of the perturbed operator to the homogenized operator and obtain estimates for the rate of convergence. A complete asymptotic expansion is constructed for the resolvent when it acts on sufficiently smooth functions. Bibliography: 41 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Optimizing Transmission of Acoustic Signals to Monitor Internal Conditions of Canisters for Dry Storage of Commercial Spent Nuclear Fuel

Safe storage of spent nuclear fuel (SNF) is critical to the nuclear fuel cycle and the future of nuclear energy. In the United States, SNF is stored primarily via two methods regulated by the U.S. Nuclear Regulatory Commission: wet storage in SNF pools and dry storage in dry cask storage systems (DCSSs). After about five years of cooling in spent fuel pools, the fuel assemblies are transferred into DCSSs, and the systems are filled with helium and sealed by welding. Deterioration of conditions inside of a DCSS is reflected in changes in the internal gas properties; this motivates the development of acoustic techniques to monitor internal gas properties, over extended storage periods, using sensors mounted on the exterior of the storage packages. However, a major challenge in collecting acoustic signals is the impedance mismatch between the steel canister shell and the gas. Only a small fraction of the ultrasonic signal can be transmitted through the gas medium. This paper documents experimental studies conducted on a full-scale canister mock-up to capture the gas-borne signals. Damping materials were pasted on the outside, and blocking and unblocking tests were conducted to identify the gas-borne signal. The results show that the excitation frequency plays an important role in maximizing the gas-borne signals. The gas-borne signal was successfully detected at around the theoretical time-of-flight. A high signal-to-noise ratio was achieved in the measurements. Next, the acoustic impedance matching layers were introduced, and the gas signal was drastically improved compared with that using no AIM layers.

Spent nuclear fuel (SNF), Canisters, Internal cond↗
DOE OSTI2013

Impact of Solar Control PVB Glass on Vehicle Interior Temperatures, Air-Conditioning Capacity, Fuel Consumption, and Vehicle Range

The objective of the study was to assess the impact of Saflex1 S-series Solar Control PVB (polyvinyl butyral) configurations on conventional vehicle fuel economy and electric vehicle (EV) range. The approach included outdoor vehicle thermal soak testing, RadTherm cool-down analysis, and vehicle simulations. Thermal soak tests were conducted at the National Renewable Energy Laboratory's Vehicle Testing and Integration Facility in Golden, Colorado. The test results quantified interior temperature reductions and were used to generate initial conditions for the RadTherm cool-down analysis. The RadTherm model determined the potential reduction in air-conditioning (A/C) capacity, which was used to calculate the A/C load for the vehicle simulations. The vehicle simulation tool identified the potential reduction in fuel consumption or improvement in EV range between a baseline and modified configurations for the city and highway drive cycles. The thermal analysis determined a potential 4.0% reduction in A/C power for the Saflex Solar PVB solar control configuration. The reduction in A/C power improved the vehicle range of EVs and fuel economy of conventional vehicles and plug-in hybrid electric vehicles.

14 SOLAR ENERGY↗
DOE OSTI2021

Economizing on Precious Metals in Three-Way Catalysts: Thermally Stable and Highly Active Single-Atom Rhodium on Cera for NO Abatement under Dry and Industrially Relevant Conditions

We show for the first time that atomically dispersed Rh cations on ceria, prepared via high-temperature atom trapping synthesis, are the active species for (CO+NO) reaction. This provides a direct link with the organometallic homogeneous Rh(I) complexes capable of catalyzing dry (CO+NO) reaction but without the stability concern. In particular, thermally stable Rh cations in 0.1wt% Rh1/CeO2 achieve full NO conversion with a TOF of ~ 330 hr-1 per Rh atom at 120 °C. Under dry conditions, the main product above 100 °C is N2 with N2O being the minor product. The presence of water promotes low-temperature activity of 0.1wt% Rh1/CeO2 starting at 50 °C with full NO conversion at ~120 °C. In the case with the wet stream, however, ammonia and nitrogen are the main products with only minor N2O amounts. NH3 formation at such low temperatures is attractive because of the potential to use this as a passive SCR system. Because of the uniformity of Rh ions on the support, we are able to observe the intermediates of (CO+NO) reaction via infrared measurements on Rh cations on zeolite and ceria. Furthermore, we show that ammonia formation correlates with the WGS activity of the material and thus, rhodium hydride Rh-H species are involved in this reaction: we detect Rh(CO)Hx species on ceria using isotopic IR measurements. These findings provide new mechanistic understanding for the catalytically active species in TWC catalysis and open up a new avenue for the synthesis of novel emissions control catalysts with 100% atom economy of ultra-expensive precious metals such as Rh.

Khivantsev, Konstantin↗