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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Chemical characterization of SOA formed from aqueous-phase reactions of phenols with the triplet excited state of carbonyl and hydroxyl radical

Phenolic compounds, which are emitted in significant amounts from biomass burning, can undergo fast reactions in atmospheric aqueous phases to form secondary organic aerosol (aqSOA). In this study, we investigate the reactions of phenol (compound with formula C 6 H 5 OH)), guaiacol (2-methoxyphenol), and syringol (2,6-dimethoxyphenol) with two major aqueous-phase oxidants – the triplet excited states of an aromatic carbonyl ( 3 C * ) and hydroxyl radical (· OH). We thoroughly characterize the low-volatility species produced from these reactions and interpret their formation mechanisms using aerosol mass spectrometry (AMS), nanospray desorption electrospray ionization mass spectrometry (nano-DESI MS), and ion chromatography (IC). A large number of oxygenated molecules are identified, including oligomers containing up to six monomer units, functionalized monomer and oligomers with carbonyl, carboxyl, and hydroxyl groups, and small organic acid anions (e.g., formate, acetate, oxalate, and malate). The average atomic oxygen-to-carbon (O / C) ratios of phenolic aqSOA are in the range of 0.85–1.23, similar to those of low-volatility oxygenated organic aerosol (LV-OOA) observed in ambient air. The aqSOA compositions are overall similar for the same precursor, but the reactions mediated by 3 C * are faster than · OH-mediated reactions and produce more oligomers and hydroxylated species at the point when 50% of the phenolic compound has reacted. Profiles determined using a thermodenuder indicate that the volatility of phenolic aqSOA is influenced by both oligomer content and O / C ratio. In addition, the aqSOA shows enhanced light absorption in the UV–visible region, suggesting that aqueous-phase reactions of phenols may contribute to formation of secondary brown carbon in the atmosphere, especially in regions influenced by biomass burning.

Yu, L.↗
DOE OSTI2017

Nucleon form factors in dispersively improved chiral effective field theory: Scalar form factor

We propose a method for calculating the nucleon form factors (FFs) of $G$-parity-even operators by combining Chiral Effective Field Theory ($\chi$EFT) and dispersion analysis. The FFs are expressed as dispersive integrals over the two-pion cut at $t > 4 M_\pi^2$. The spectral functions are obtained from the elastic unitarity condition and expressed as products of the complex $\pi\pi \rightarrow N\bar N$ partial-wave amplitudes and the timelike pion FF. $\chi$EFT is used to calculate the ratio of the partial-wave amplitudes and the pion FF, which is real and free of $\pi\pi$ rescattering in the $t$-channel ($N/D$ method). The rescattering effects are then incorporated by multiplying with the squared modulus of the empirical pion FF. The procedure results in a marked improvement compared to conventional $\chi$EFT calculations of the spectral functions. We apply the method to the nucleon scalar FF and compute the scalar spectral function, the scalar radius, the $t$-dependent FF, and the Cheng-Dashen discrepancy. Higher-order chiral corrections are estimated through the $\pi N$ low-energy constants. Results are in excellent agreement with dispersion-theoretical calculations. We elaborate several other interesting aspects of our method. The results show proper scaling behavior in the large-$N_c$ limit of QCD because the $\chi$EFT includes $N$ and $\Delta$ intermediate states. The squared modulus of the timelike pion FF required by our method can be extracted from Lattice QCD calculations of vacuum correlation functions of the operator at large Euclidean distances. Our method can be applied to the nucleon FFs of other operators of interest, such as the isovector-vector current, the energy-momentum tensor, and twist-2 QCD operators (moments of generalized parton distributions).

1=Nc expansion↗
DOE OSTI2023

An Adaptive Virtual Oscillator Control Structure for Grid-Forming Inverters

The electrical grid is facing unprecedented challenges due to the increasing penetration of inverter-based resources. Grid forming inverters (GFMIs) are a promising technology to address these challenges. Recently, the virtual oscillator based GFMI control is attracting more attention due to its superior performance over other control strategies. In this article, an adaptive control strategy is proposed to provide flexible operation and transition between grid-connected and islanded modes. The controller adapts the virtual oscillator's parameter values depending on the operation mode. It also provides a feedback signal using a measured frequency to account for any steady-state errors and to allow a seamless transition from grid-connected to islanded mode. Finally, to show the feasibility of the proposed controller, this article discusses the simulation results from the implementation of the controller on a single inverter system and on a group of inverters on a large practical utility feeder, the IEEE 13 node feeder, using the DIgSILENT simulation environment.

adaptive control↗
DOE OSTI2018

Three-dimensional conductive network formed by carbon nanotubes in aqueous processed NMC electrode [Three-dimensional conductive network formed by carbon nanotubes in aqueous processed NMC532 electrode]

Aqueous processing of lithium nickel manganese cobalt oxide (LiNi 0.5 Mn 0.3 Co 0.2 O 2 , NMC 532) cathodes was investigated by incorporating carbon nanotubes (CNTs) as the conductive additive. Morphology observation showed CNTs evenly disperse across the electrode, uniformly covering each primary particle, and form three-dimensional electronic pathways. A resistance measurement indicated the CNTs can improve the electronic conductivity of the composite electrode by an order of magnitude compared to carbon black. CNTs based electrodes showed higher rate performance, lower hysteresis, and better cycling performance with 99.4% capacity retention after 200 cycles in full pouch cells compared to 94.6% for carbon black based electrode. Meanwhile, the content of active materials in the electrode was increased from 90 wt% to 96 wt% and the energy density was increased by 11.7%. Furthermore, this research demonstrates an effective combined approach for achieving aqueous processed cathodes with enhanced durability while simultaneously achieving higher energy density by reducing the content of inactive components.

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

Numerical Simulation and Experimental Validation of Joint Performance in Aluminum-Steel Lap Welds Formed by Friction Stir Dovetailing

Friction stir dovetailing (FSD) is a new dissimilar material joining process that simultaneously forms a mechanical interlock and metallurgical bond at the dissimilar material interface. This work presents development of a modeling and simulation approach to predict mechanical performance of FSD thick section aluminum to steel joints. A finite element analysis (FEA) was carried out in order to predict the load-carrying capacity and failure location for aluminum thicknesses between 12.7 mm and 50.8 mm with different numbers of dovetails. The numerical results and corresponding experimental investigation are in agreement and suggest that the developed methods can be used effectively for design and analysis of FSD joints using standard FEA tools.

Friction stir dovetailing, Friction stir welding, ↗
DOE OSTI2017

Automatic translation of MPI source into a latency-tolerant, data-driven form

Hiding communication behind useful computation is an important performance programming technique but remains an inscrutable programming exercise even for the expert. We present Bamboo, a code transformation framework that can realize communication overlap in applications written in MPI without the need to intrusively modify the source code. Bamboo reformulates MPI source into the form of a task dependency graph that expresses a partial ordering among tasks, enabling the program to execute in a data-driven fashion under the control of an external runtime system. Experimental results demonstrate that Bamboo significantly reduces communication delays while requiring only modest amounts of programmer annotation for a variety of applications and platforms, including those employing co-processors and accelerators. Moreover, Bamboo's performance meets or exceeds that of labor-intensive hand coding. The translator is more than a means of hiding communication costs automatically; it demonstrates the utility of semantic level optimization against a wellknown library.

Communication-computation↗
DOE OSTI2016

Pushing the size limit of de novo structure ensemble prediction guided by sparse SDSL-EPR restraints to 200 residues: The monomeric and homodimeric forms of BAX

Structure determination remains a challenge for many biologically important proteins. In particular, proteins that adopt multiple conformations often evade crystallization in all biologically relevant states. Although computational de novo protein folding approaches often sample biologically relevant conformations, the selection of the most accurate model for different functional states remains a formidable challenge, in particular, for proteins with more than about 150 residues. Electron paramagnetic resonance (EPR) spectroscopy can obtain limited structural information for proteins in well-defined biological states and thereby assist in selecting biologically relevant conformations. The present study demonstrates that de novo folding methods are able to accurately sample the folds of 192-residue long soluble monomeric Bcl-2-associated X protein (BAX). The tertiary structures of the monomeric and homodimeric forms of BAX were predicted using the primary structure as well as 25 and 11 EPR distance restraints, respectively. The predicted models were subsequently compared to respective NMR/X-ray structures of BAX. EPR restraints improve the protein-size normalized root-mean-square-deviation (RMSD100) of the most accurate models with respect to the NMR/crystal structure from 5.9 Å to 3.9 Å and from 5.7 Å to 3.3 Å, respectively. Additionally, the model discrimination is improved, which is demonstrated by an improvement of the enrichment from 5% to 15% and from 13% to 21%, respectively.

Biochemistry & Molecular Biology↗