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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Texture Development and Stress–Strain Partitioning in Periclase + Halite Aggregates

Multiphase materials are widely applied in engineering due to desirable mechanical properties and are of interest to geoscience as rocks are multiphase. High-pressure mechanical behavior is important for understanding the deep Earth where rocks deform at extreme pressure and temperature. In order to systematically study the underlying physics of multiphase deformation at high pressure, we perform diamond anvil cell deformation experiments on MgO + NaCl aggregates with varying phase proportions. Lattice strain and texture evolution are recorded using in-situ synchrotron x-ray diffraction and are modeled using two-phase elasto-viscoplastic self-consistent (EVPSC) simulations to deduce stress, strain, and deformation mechanisms in individual phases and the aggregate. Texture development of MgO and NaCl are affected by phase proportions. In NaCl, a (100) compression texture is observed when small amounts of MgO are present. In contrast, when deformed as a single phase or when large amounts of MgO are present, NaCl develops a (110) texture. Stress and strain evolution in MgO and NaCl also show different trends with varying phase proportions. Based on the results from this study, we construct a general scheme of stress evolution as a function of phase proportion for individual phases and the aggregate.

Lin, Feng↗
DOE OSTI2021

Virtual Battery Aggregator (Virtual Battery Aggregator for Distributed Energy Resource Management Systems)

Distributed energy resource management systems (DERMS) are being deployed in feeders with high distributed energy resource (DER) penetration to provide visibility of DERs and enable DER control strategies for grid operators. DERMS can support centralized grid controls by aggregating individual DER information into a single virtual DER model. This codebase creates algorithms for a DERMS platform that are able to aggregate a set of DERs that can be modeled as batteries, create a virtual battery model for centralized grid controls, and dispatch power setpoints to the individual DERs based on a desired virtual power setpoint received from the centralized grid control. It integrates with existing co-simulation frameworks and models for buildings, DERs, and distribution systems. While the DERMS is designed to work with batteries, it can be used with any DER that can be defined by a generalized battery model.

Blonsky, Michael↗
DOE OSTI2020

Exciton Delocalization in Indolenine Squaraine Aggregates Templated by DNA Holliday Junction Scaffolds

Exciton delocalization plays a prominent role in the photophysics of molecular aggregates, ultimately governing their particular function or application. DNA is a compelling scaffold in which to template molecular aggregates and promote exciton delocalization. As individual dye molecules are the basis of exciton delocalization in molecular aggregates, their judicious selection is important. Motivated by their excellent photostability and spectral properties, here we examine the ability of squaraine dyes to undergo exciton delocalization when aggregated via a DNA Holliday junction (HJ) template. A commercially available indolenine squaraine dye was chosen for the study given its strong structural resemblance to Cy5, a commercially available cyanine dye previously shown to undergo exciton delocalization in DNA HJs. Three types of DNA-dye aggregate configurations—transverse dimer, adjacent dimer, and tetramer—were investigated. Signatures of exciton delocalization were observed in all squaraine-DNA aggregates. Specifically, strong blue shift and Davydov splitting were observed in steady-state absorption spectroscopy and exciton-induced features were evident in circular dichroism spectroscopy. Strongly suppressed fluorescence emission provided additional, indirect evidence for exciton delocalization in the DNA-templated squaraine dye aggregates. To quantitatively evaluate and directly compare the excitonic Coulombic coupling responsible for exciton delocalization, the strength of excitonic hopping interactions between the dyes were obtained by simultaneous fitting the experimental steady-state absorption and CD spectra via a Holstein-like Hamiltonian in which, following the theoretical approach of Kühn, Renger, and May, the dominant vibrational mode is explicitly considered. The excitonic hopping strength within indolenine squaraines was found to be comparable to that of the analogous Cy5 DNA-templated aggregate. The squaraine aggregates adopted primarily an H-type (dyes oriented parallel to each other) spatial arrangement. Extracted geometric details of dye mutual orientation in the aggregates enabled close comparison of aggregate configurations and the elucidation of the influence of dye angular relationship on excitonic hopping interactions in squaraine aggregates. Furthermore, these results encourage the application of squaraine-based aggregates in next generation systems driven by molecular excitons.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Spatial and Temporal Uncertainty of Crop Yield Aggregations

The aggregation of simulated gridded crop yields to national or regional scale requires information on temporal and spatial patterns of crop-specific harvested areas. This analysis estimates the uncertainty of simulated gridded yield time series related to the aggregation with four different harvested area data sets. We compare aggregated yield time series from the Global Gridded Crop Model Inter-comparison project for four crop types from 14 models at global, national, and regional scale to determine aggregation-driven differences in mean yields and temporal patterns as measures of uncertainty. The quantity and spatial patterns of harvested areas differ for individual crops among the four datasets applied for the aggregation. Also simulated spatial yield patterns differ among the 14 models. These differences in harvested areas and simulated yield patterns lead to differences in aggregated productivity estimates, both in mean yield and in the temporal dynamics. Among the four investigated crops, wheat yield (17% relative difference) is most affected by the uncertainty introduced by the aggregation at the global scale. The correlation of temporal patterns of global aggregated yield time series can be as low as for soybean (r = 0.28).For the majority of countries, mean relative differences of nationally aggregated yields account for10% or less. The spatial and temporal difference can be substantial higher for individual countries. Of the top-10 crop producers, aggregated national multi-annual mean relative difference of yields can be up to 67% (maize, South Africa), 43% (wheat, Pakistan), 51% (rice, Japan), and 427% (soybean, Bolivia).Correlations of differently aggregated yield time series can be as low as r = 0.56 (maize, India), r = 0.05∗Corresponding (wheat, Russia), r = 0.13 (rice, Vietnam), and r = −0.01 (soybean, Uruguay). The aggregation to sub-national scale in comparison to country scale shows that spatial uncertainties can cancel out in countries with large harvested areas per crop type. We conclude that the aggregation uncertainty can be substantial for crop productivity and production estimations in the context of food security, impact assessment, and model evaluation exercises.

Aggregation uncertainty↗
DOE OSTI2023

Subtle Molecular Changes Largely Modulate Chiral Helical Assemblies of Achiral Conjugated Polymers by Tuning Solution-State Aggregation

Understanding the solution-state aggregate structure and the consequent hierarchical assembly of conjugated polymers is crucial for controlling multiscale morphologies during solid thin-film deposition and the resultant electronic properties. However, it remains challenging to comprehend detailed solution aggregate structures of conjugated polymers, let alone their chiral assembly due to the complex aggregation behavior. Herein, we present solution-state aggregate structures and their impact on hierarchical chiral helical assembly using an achiral diketopyrrolopyrrole-quaterthiophene (DPP-T4) copolymer and its two close structural analogues wherein the bithiophene is functionalized with methyl groups (DPP-T2M2) or fluorine atoms (DPP-T2F2). Combining in-depth small-angle X-ray scattering analysis with various microscopic solution imaging techniques, we find distinct aggregate in each DPP solution: (i) semicrystalline 1D fiber aggregates of DPP-T2F2 with a strongly bound internal structure, (ii) semicrystalline 1D fiber aggregates of DPP-T2M2 with a weakly bound internal structure, and (iii) highly crystalline 2D sheet aggregates of DPP-T4. These nanoscopic aggregates develop into lyotropic chiral helical liquid crystal (LC) mesophases at high solution concentrations. Intriguingly, the dimensionality of solution aggregates largely modulates hierarchical chiral helical pitches across nanoscopic to micrometer scales, with the more rigid 2D sheet aggregate of DPP-T4 creating much larger pitch length than the more flexible 1D fiber aggregates. Combining relatively small helical pitch with long-range order, the striped twist-bent mesophase of DPP-T2F2 composed of highly ordered, more rigid 1D fiber aggregate exhibits an anisotropic dissymmetry factor (g-factor) as high as 0.09. This study can be a prominent addition to our knowledge on a solution-state hierarchical assembly of conjugated polymers and, in particular, chiral helical assembly of achiral organic semiconductors that can catalyze an emerging field of chiral (opto)electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗