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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids

Dithienylethenes (DTEs) are a promising class of organic photoswitches that can be used to create crystalline solids with properties controlled by light. However, the ability of DTEs to adopt multiple conformations, only one of which is photoactive, complicates the rational design of these materials. Herein, the synthesis and structural characterization of 19 crystalline solids containing a single DTE molecule are described. A novel D – D analysis of the molecular geometries obtained from rotational potential energy surface calculations and the ensemble of experimental structures were used to construct a crystal landscape for DTE. Of the 19 crystal structures, 17 contained photoinactive DTE rotamers and only 2 were photoactive. These results highlight the challenges associated with the design of these materials. Overall, the D – D analysis described herein provides rapid, effective and intuitive means of linking the molecular structure to photoactivity that could be applied more broadly to afford a general strategy for producing photoactive diarylethene-based crystalline solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Calibration, modeling, parameterization, and verification of the instrument transfer function of an interferometric microscope

Interferometric microscopes are used to measure surface roughness, from which the computed power spectral density function can be used to extract bandwidth-limited values of the various surface properties, such as root-mean-square (rms) height and slope errors. Measurements with a microscope equipped with different objectives that have an overlapping spatial frequency range usually give different rms results over the common frequency bandwidth. This is a result of different instrument transfer functions (ITFs) that attenuate spatial frequencies by different amounts over the overlapping range. We report on the use of binary pseudo-random array (BPRA) standards to characterize the ITF of an interferometric microscope with the various objectives. We use a simple model of a 1D binary Results show that the spectrum for an undersampled array is a cosine function, rather than a straight line, constant white noise spectrum. We have an analytical model of the ITF that includes the effects of an obscured aperture and defocus, in addition to the usual parameters of numerical aperture, wavelength, and sampling period. In addition, the model includes the effect of aliasing of spatial frequency components beyond the Nyquist back into the sub-Nyquist region. We compare the model PSD predictions to the measurements performed with different objectives. Departures of the measured PSDs from the model predictions indicate that there are higher-order ITF corrections yet to be identified and included in the model.

Takacs, PZ↗
DOE OSTI2024

Quantifying the Temperature Dependence of the Multi-Species, Multi-Reaction Model. Part 1: Parameterization for a Meso-Carbon Micro-Bead Graphite

In this work, the temperature impact on the Multi-Species, Multi-Reaction (MSMR) model is studied. This is accomplished by acquiring data from slow rate lithiation and delithiation of a meso-carbon micro-bead (MCMB) graphite. The MSMR model is used to simulate linear-sweep voltammetry data of a porous electrode composed of graphite, and because the electrode is close to a state of dynamic equilibrium, the peaks in the differential voltage spectroscopy plot can be analyzed. Through this analysis, the temperature impact on the total fraction of available host sites in a particular MSMR gallery (X j ), the impact on the reference potential (U° j ), and the impact on the parameter detailing the deviation from Nernstian behavior ( ω j ) can be found. This is the first time the temperature dependence of the MSMR parameters have been experimentally analyzed. In Part 2, the impact of the temperature dependence of the MSMR parameters on the entropy coefficient of an intercalation material will be studied.

Paul, Abigail (ORCID:0000000172892069)↗
DOE OSTI2020

Constraints on the Parameterization of Convective Cloud Systems from Analyses of ARM Observations and Models

Anthony D. Del Genio has served as principal investigator since the inception of ASR in 2009 as co-chair of the Cloud Lifecycle Working Group (CLWG) and in connection with that as a member of the ASR Science and Infrastructure Steering Committee. In this role he has been intimately involved with oversight of existing and proposed ASR Focus Groups (Vertical Velocity, QUICR, Ice Properties) and thematic interest groups (Mesoscale Organized Convection, Warm Low Clouds, Mixed-Phase Clouds, MJO, Entrainment) whose activities fall under the purview of CLWG. The PI actively participates himself in the Mesoscale Organized Convection and MJO groups, is a Co-Investigator on two successfully implemented IOPs (AMIE, MC3E), and was an unfunded Collaborator on the recently completed FASTER project at BNL under the DOE Modeling Program. The PI has also spent the past three years as a member of the ARM Science Board, which reviews proposals to conduct IOPs at the permanent ARM sites and to deploy the ARM Mobile Facilities. Finally, the PI was a participant in the first ARM-European workshop in 2012 that eventually led to the creation of the SGP supersite concept. This report includes an annotated list of published research results.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A Parameterization Study of Sew-EZ Materials: Types #6 and #8

Two material types identified by Sew-EZ were tested in various configurations, and under various conditions, by Sandia National Laboratories (SNL). The primary focus of this study was to assess the filtration performance of these two materials and identify if they perform similarly to certified N95 respirators. Testing was conducted on two systems which use distinctly different techniques to characterize the aerosol penetration characteristics of materials: a) R&D Filtration System: A large-scale R&D filtration system was used with testing parameters that mimicked NIOSH guidelines, where possible. Efficiency data as a function of particle size was attained using NaC1 as the test aerosol and a Scanning Mobility Particle Sizer (SMPS) for measurements. A more detailed system description can be found in Omana et al. 2020. b) Automated Tester: A commercial, automated filter tester (100Xs, Air Techniques International) was used to provide penetration/efficiency data for Sew EZ materials. The 100Xs aerosolizes a polydisperse NaC1 aerosol with a consistent concentration and size profile. The 100Xs manual (Air Techniques International 2018) states, "The aerosol particle size and distribution are designed to meet all requirements as defined in the relevant sections of NIOSH 42 CFR, Part 84 (pg. 32)."

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Preston-Tonks-Wallace (PTW) Model Parameterization of AU

We have produced the Preston-Tonks-Wallace viscoplasticity model parameters for gold (Au), using the quasi-static and split Hopkinson pressure bar (SHPB) experimental data from MST division at LANL. (The experiments were performed in 2015.) We will give some specifications of the samples and the PTW parameters in the following sections.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Results from Fuel Matrix Degradation Model Parameterization Experiments and Model Development Activities

This work is being performed as part of the DOE NE Spent Fuel and Waste Science and Technology Campaign, Argillite and Crystalline Rock R&D work packages: SF-20AN01030101 and SF-20AN01030201 respectively. This document is submitted in fulfillment of milestone M4SF-20AN010301013 for Argillite R&D and the milestone M4SF-20AN010302013 for Crystalline R&D

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

A library of AI-assisted FAIR water cycle and related disturbance datasets to enable model training, parameterization and validation

This whitepaper is responsive to focal area Data acquisition and assimilation enabled by machine learning, AI, and advanced methods. Here we describe how FAIR (Findable, Accessible, Reusable, Interoperable) datasets related to water cycle extremes are essential for successful implementation of ML in Earth System and other models. We also describe how AI can be used to acquire and integrate water cycle data related to extreme events to create a library of FAIR datasets for training and evaluating algorithms.

58 GEOSCIENCES↗
DOE OSTI2021

Modeling Noise: Paths toward AI-Enabled Stochastic Earth System Models and Parameterizations

Some of the key challenges in Earth system prediction arise from an uncertain representation of unpredictable natural variability, across time and space scales. This variability, hereafter referred to as noise, represents the quantity against which the strength of a signal of interest is measured to assess predictability. Underestimating or overestimating this noise in Earth system models can lead to issues ranging between overconfidence in an erroneous prediction and a lack thereof in an otherwise accurate one. Noise is part of the physical processes in the Earth system and can amplify or damp a signal of interest in a complex manner that is not systematically characterized. Specifically, while there has been significant progress in our understanding of multiscale interactions among known modes of variability (potentially predictable signals), how these are impacted by the noise is not clear. Recent effort toward stochastic parametrization schemes that provide a representation of noise due to uncertain sub-grid processes in climate models (Berner et al., 2017 and references therein) has shown promise not only in reducing biases and improving probabilistic prediction but also in improving the representation of natural variability in the model toward what is observed. However, today’s standard schemes for stochastic parametrization are still simplistic as they do not take the state of the atmosphere into account (other than by the use of multiplicative noise for model tendencies). Furthermore they require hand-tuning and trial-and-error testing for the magnitude of the added noise, which is difficult in a chaotic system that is as complex as the Earth system.

58 GEOSCIENCES↗
DOE OSTI2021

Toward the Development of New Parameterizations for Surface Fluxes

For more than 50 years Monin-Obukhov Similarity Theory (MOST) has been used to represent near-surface exchanges of heat, moisture, and momentum in NWP models. However, limitations of MOST are well-known. In brief, MOST assumes a homogenous near-surface flux layer, which is oftentimes not valid, and suffers from autocorrelation. Limitations such as these motivate the need to modify the functional forms of the similarity equations used to represent fluxes in NWP models.

54 ENVIRONMENTAL SCIENCES↗