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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 199 records · Page 11

Scientist-Stakeholder Relationships Drive Carbon Data Product Transfer Effectiveness within NASA Program

Carbon cycle science is at the heart of research on global climate change and its long-term impacts, as it examines the exchange of carbon between the atmosphere, oceans, land, and the impact of fossil fuel emissions on this cycling. Given the urgency of the climate challenge, NASA's Carbon Monitoring System (CMS) requires all funded investigators to identify and work with stakeholder organizations at project inception to accelerate the transfer of the products developed by funded research into decision making systems. In this study, we contribute to the literature through the implementation of a quantitative analysis of 908 unique survey responses from funded investigators to explore the maturity of the scientist-stakeholder engagement. The paper employs multiple correspondence analysis to provide evidence to support policy options to increase stakeholder integration into research programs. Despite limitations of the dataset used, we demonstrated that multiple funding rounds, long-standing relationships between the stakeholder and scientist, and the scientific productivity of the Principal Investigator, including the ability to produce datasets and research papers on these datasets, all contribute to carbon products moving from research to operational use. The maturity of relationships between scientists and stakeholders was shown to result improved stakeholder engagement. The use of carbon products should be identified in every stage of the program, and that capacity building is needed to support both existing and newly identified stakeholders better understand and use CMS products. As federal, state, and local policy on climate adaptation and mitigation matures, the need for information on carbon will expand. Building of stakeholder-scientist relationships in CMS results in an effective generation and use of datasets to support this need and prototype ways that improved information needed for decision making can be created.

Molly E Brown↗

The Spatial Distribution of Soluble Organic Matter and Their Relationship to Minerals in the Asteroid (162173) Ryugu

We performed in-situ analysis on a ~1 mm-sized grain A0080 returned by the Hayabusa2 spacecraft from near-Earth asteroid (162173) Ryugu to investigate the relationship of soluble organic matter (SOM) to minerals. Desorption electrospray ionization-high resolution mass spectrometry (DESI-HRMS) imaging mapped more than 200 CHN, CHO, CHO–Na (sodium adducted), and CHNO soluble organic compounds. A heterogeneous spatial distribution was observed for different compound classes of SOM as well as among alkylated homologues on the sample surface. The A0080 sample showed mineralogy more like an Ivuna-type (CI) carbonaceous chondrite than other meteorites. It contained two different lithologies, which are either rich (lithology 1) or poor (lithology 2) in magnetite, pyrrhotite, and dolomite. CHN compounds were more concentrated in lithology 1 than in lithology 2; on the other hand, CHO, CHO–Na, and CHNO compounds were distributed in both lithologies. Such different spatial distribution of SOM is likely the result of interaction of the SOM with minerals, during precipitation of the SOM via fluid activity, or could be due to difference in transportation efficiencies of SOMs in aqueous fluid. Organic-related ions measured by time-of-flight secondary ion mass spectrometry (ToF–SIMS) did not coincide with the spatial distribution revealed by DESI-HRMS imaging. This result may be because the different ionization mechanism between DESI and SIMS, or indicate that the ToF–SIMS data would be mainly derived from methanol-insoluble organic matter in A0080. In the Orgueil meteorite, such relationship between altered minerals and SOM distributions was not observed by DESI-HRMS analysis and field-emission scanning electron microscopy, which would result from differences of SOM formation processes and sequent alteration process on the parent bodies or even on the Earth. Alkylated homologues of CHN compounds were identified in A0080 by DESI-HRMS imaging as observed in the Murchison meteorite, but not from the Orgueil meteorite. These compounds with a large C number were enriched in Murchison fragments with abundant carbonate grains. In contrast, such relationship was not observed in A0080, implying different formation or growth mechanisms for the alkylated CHN compounds by interaction with fluid and minerals on the Murchison parent body and asteroid Ryugu.

Ryugu↗

A Meta-Analytic Approach to Investigating the Relationship Between Human-Automation Trust and Attention Allocation

Trust and attention allocation are pivotal determinants in human-automation interaction. However, there are scarce empirical findings regarding the relationship between trust and attention allocation. Observations from our previous work suggested there may be a negative correlation between trust in automation and eye movement towards automation, though no formal analysis of these data had been conducted to quantify this relationship. The present meta-analysis examined the relationship between three dimensions of trust in automation (performance, process, and purpose) and visual attention allocation to the automation. Specifically, we applied Cumming’s (2014) meta-analysis technique to combine evidence across three experiments. Results indicated a negative correlation between trust in automation and visual sampling of the automated system monitoring task for performance-based trust, but not for process- or purpose-based trust. These findings suggest that operators scanned the automation’s behavior less frequently when indicating higher performance-based trust towards the automation.

Human-Autonomy Teaming (HAT)↗

Is There A Relationship Between Cornered-Hat Methods and A Residual Approach to Estimate System Uncertainty?

Recently a relationship has been established between a now traditional residual diagnostic used to estimate observation, background and analysis error covariances of interest to data assimilation and the three-cornered hat (3CH) method. An existing extension of the traditional residual diagnostic uses residuals from a fixed lag-1 Kalman smoother to retrieve system (model) error covariance. It is thus natural to ask if an additional relationship can be established between this extended residual method and some form of cornered--hat method. The answer might seem straightforward. Unlike in the standard residual estimation case, attempting to estimate model error amounts to estimating the statistics of a residual quantity itself. As shown in this presentation, in such cases the 3CH method becomes trivial: the sought out uncertainty can be derived directly from the covariance of the residual quantity at hand. In the particular case of estimating model error, one of the corners would have to be composed of vectors providing estimates of model error; these are not typically available in practice. Therefore, at first glance the present work finds no relationship between the lag-1 smoother residual diagnostic for system error estimation and cornered--hat methods. However, the work suggests that a two-tiered 3CH might be all that is necessary for system uncertainty to be obtained with 3CH.

Ricardo Todling↗

The Global Seasonal Relationship Between Satellite-Observed Cold Pools and Rainfall

Convective cold pools are important modulators of the onset and evolution of deep convection in the tropics. This work leverages a dataset derived from the Advanced Scatterometer (ASCAT) satellite instrument by Garg et al. (2020) to quantify seasonal variations in cold pool activity and their relationship to deep convection across tropical ocean basins. The dataset identifies gradient features (GFs) in the surface wind field, which have been shown to serve as reliable proxies for the boundaries of atmospheric cold pools. We examine the relationship between GFs and climatologies of precipitation, column relative humidity (CRH), and bulk vertical wind shear. We also collocate GFs with precipitation and CRH. High GF frequency, precipitation, and CRH coincide in many regions of the tropics, consistent with our understanding of the physical connections between precipitation and cold pool generation. On the other hand, climatological bulk wind shear is often low in convective regions, and there is a weak inverse correlation between GF frequency and bulk wind shear, while our prior expectation might have been that shear promotes cold pool formation. Compared to GF frequency, GF size shows a weaker relationship with the convective environment, with some of the largest GF sizes occurring at lower CRH values for a given rainfall rate. In a few exceptional regions and seasons, such as the Indian Ocean in northern hemisphere summer, the region of greatest precipitation does not coincide with the region of greatest GF frequency. These cases also have very high seasonal mean CRH, suggesting that in these regions cold pool formation is suppressed by reduced evaporation of precipitation.

Convective cold pools↗

Linear relationships for modeling CO 2 absorption in aqueous alkanolamine solutions in a thermodynamically consistent way

A thermodynamically consistent model for the carbon dioxide (CO 2 ) absorption in aqueous alkanolamine system is of great importance in the research and development of a CO 2 capture process. To facilitate the development of thermodynamic models, linear Gibbs free energy, enthalpy, and heat capacity relationships using well-known amines as reference are used to correlate the standard reference state properties of ionic species with those of molecular species in the electrolyte system, which has been approved to provide a reliable and consistent way to estimate required parameters when there is minimal or no appropriate experimental data available. Here, the proposed relationships have been applied to the development of an electrolyte nonrandom two liquid (NRTL) activity coefficient model for CO 2 absorption in aqueous 1-amino-2-propanol (A2P) solution, as an example to demonstration the methodology. With limited vapor–liquid equilibrium data and other thermodynamic properties, the parameters in the electrolyte NRTL model are identified with good accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structure–property relationships of reduced graphene oxide membranes intercalated with polycyclic aromatics

Graphene oxide (GO) membranes intercalated with various organic moieties have shown excellent potential for a range of water processing applications. However, microstructure–functional property relationships in these structurally disordered membranes are not well understood. We demonstrate a practical methodology for developing such relationships for GO membranes intercalated with molecular species, with polycyclic aromatic toluidine blue O (TBO) as an example functional intercalant. We use solid-state UV–vis absorbance and fluorescence measurements to quantitatively track the arrangements of TBO in a series of TBO-loaded reduced GO (rGO) membranes. This study reveals the evolution of diverse arrangements including TBO monomers, lateral and stacked dimers, and other aggregates, as a function of overall TBO loading. These microstructures are then correlated to changes in overall properties such as interlayer d-spacings, permeate fluxes, and solute rejections. The characterization of these different intercalant microstructures explains non-intuitive flux and rejection trends, which can circumvent flux and solute rejection trade-offs.

02 PETROLEUM↗

Generalized Brønsted‐Evans‐Polanyi Relationships for Reactions on Metal Surfaces from Machine Learning

Abstract Brønsted‐Evans‐Polanyi (BEP) relationships, i. e., a linear scaling between reaction and activation energies, lie at the core of computational design of heterogeneous catalysts. However, BEPs are not general and often require reparameterization for each class of reactions. Here we construct generalized BEPs (gBEPs), which can predict activation energies for a diverse dataset of reactions of C, O, N and H containing molecules on metal surfaces. In a first step we develop a set of descriptors based on scaling relationships that can capture the change in chemical identity of reactants during the reaction. Subsequently, we use the reaction energy, these descriptors and a single descriptor for the surface structure to parameterize machine learning based regression approaches for the prediction of activation energies. The best approach we developed shows a Mean Absolute Error (MAE) of 0.11 eV for the training set (80 % of the data set) and 0.23 eV for the test set (20 % of the data set). The methodology presented here allows to calculate activation energies within fractions of seconds on a typical personal computer and due to its generality, accuracy and simplicity in application it might prove to be useful in transition metal catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Verifying the structure-property-performance relationship of Y6-based small molecule acceptors by alkoxy-side chain isomerization and conjugated skeleton asymmetry

Non-fullerene small molecule acceptors (NF-SMAs) such as Y6 derivatives were the current working horse for the top performing polymer solar cells (PSCs). For this reason, numerous chemical modifications have been explored for establishing structure–property-performance relationship for Y6-based NF-SMAs. In this work, we explored the isomerization on asymmetrical Y6 derivatives by varying the position of alkoxy side chain on the thiophene linkage between the core and one of the end groups of Y6. The isomers with differences in conformational restriction raised by noncovalent interactions as well as steric hindrance revealed distinctive behavior in crystallization and polymorphism, which led to a significant contrast in PSC performances. Here the X-TO1 molecule with alkoxy side chain facing the end group (outward) displayed preferred molecular configuration and polymorph, delivering power conversion efficiency (PCE) of 15.63%, while its isomer X-TO2 showed coexisted polymorphs significantly increased the charge recombination in the PSC devices led to a low PCE around 3%. This structure–property-performance relationship not only highlighted the elegancy of isomerization in tuning the photovoltaic performances but also identified polymorphism as one of the causes for impairing photovoltaic performances of PSCs.

36 MATERIALS SCIENCE↗

The lattice parameter – composition relationship of the body centered cubic uranium-niobium alloys

In this paper, in-situ time-of-flight neutron diffraction experiments were performed on uranium-niobium alloy with 6 wt% Nb to study the lattice parameter-composition relationship for the body centered cubic (bcc) alloys. Based on lattice-parameter measurements of Nb-supersaturated γs phase over the range of 450 – 790 °C, an improved Vegard's-type relationship was established for determination of Nb concentrations at elevated temperatures. Neutron diffraction data were also collected as a function of aging time over the 450 - 600 °C range when γs phase decomposed isothermally into the mixture of orthorhombic α-U and Nb-rich bcc phase, as well as at room-temperature on the alloys aged ex-situ at 500 °C up to five years. From these measurements, the average Nb concentrations in the bcc phase were determined based on the Rietveld refinements of weight fraction and mass conservation relations (lever rule). Over the 15at% – 78at% range of Nb concentrations that correspond to different experimental aging times, the lattice parameters at constant temperatures exhibit a nonlinear S-shaped variation with Nb concentration, and the associated excess volumes of mixing can be described by a subregular solution model of the Redlich–Kister type of polynomial. Over the full range of composition the S-shaped deviation from Vegard's law can be modeled using a combination of an elastic continuum model and a perturbation to the radii of the solute atoms in the solvent, suggesting that electronic interactions between solute and solvent atoms could play an important role in the compositional dependence of lattice parameter for the γ-phase U-Nb alloys. While Vegard's law is a straightforward and reasonably good approximation for the bcc solid solutions in the U-Nb system, the Nb concentrations determined from the weight fraction refinements of diffraction data provide internally consistent, mass-conserving estimates of solute redistribution for the monotectoid reaction.

36 MATERIALS SCIENCE↗

Unveiling decaying mechanism through quantitative structure-activity relationship in electrolytes for lithium-ion batteries

Understanding the decaying mechanism in lithium-ion batteries (LIBs) is critical to establishing a stable electrolyte system. Despite the advent of various novel electrolyte solvents designated for high-voltage LIBs, their working principles are not fully understood. Currently, oxidative decomposition of electrolytes is believed to be the major cause of capacity fade, and tremendous effort has been devoted to discovering a new electrolyte with enhanced anodic stability. However, the oxidative decomposition process cannot solely explain the rapid decay of some electrolyte systems with intrinsic high anodic stability when used with a high-nickel layered oxide cathode such as LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622). In this report, a study of the quantitative structure-activity relationship was conducted to deepen the mechanistic understanding of the decay in high-voltage LIBs. Here, the results obtained from the newly introduced molecular pair analysis and linear free-energy relationship (LFER) studies were highly consistent with the solvation-involved decaying mechanism in a high-nickel layered oxide cathode cycling at high voltage (> 4.5 V vs. Li/Li + ). There was no evidence correlating the solvation ability of electrolyte solvents with the decay of a high-nickel layered oxide cathode cycling at a relatively low voltage (< 4.3 V vs. Li/Li + ), nor with the high-voltage spinel cathode LiNi 0.5 Mn 1.5 O 4 (LNMO). Undoubtedly, the unveiled mechanistic insight provides a critical guideline for the development of an appropriate electrolyte system targeting different high-voltage cathode materials.

25 ENERGY STORAGE↗

Effect of Substituent Location on the Relationship between the Transition Dipole Moments, Difference Static Dipole, and Hydrophobicity in Squaraine Dyes for Quantum Information Devices

Aggregates of organic dyes that exhibit excitonic coupling have a wide array of applications, including medical imaging, organic photovoltaics, and quantum information devices. The optical properties of a dye monomer, as a basis of dye aggregate, can be modified to strengthen excitonic coupling. Squaraine (SQ) dyes are attractive for those applications due to their strong absorbance peak in the visible range. While the effects of substituent types on the optical properties of SQ dyes have been previously examined, the effects of various substituent locations have not yet been investigated. In this study, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used to investigate the relationships between SQ substituent location and several key properties of the performance of dye aggregate systems, namely, difference static dipole (Δd), transition dipole moment (μ), hydrophobicity, and the angle (θ) between Δd and μ. We found that attaching substituents along the long axis of the dye could increase μ while placement off the long axis was shown to increase Δd and reduce θ. The reduction in θ is largely due to a change in the direction of Δd as the direction of μ is not significantly affected by substituent position. Hydrophobicity decreases when electron-donating substituents are located close to the nitrogen of the indolenine ring. These results provide insight into the structure–property relationships of SQ dyes and guide the design of dye monomers for aggregate systems with desired properties and performance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

The RBE-LET relationship for rodent intestinal crypt cell survival, testes weight loss, and multicellular spheroid cell survival after heavy-ion irradiation

This report presents data for survival of mouse intestinal crypt cells, mouse testes weight loss as an indicator of survival of spermatogonial stem cells, and survival of rat 9L spheroid cells after irradiation in the plateau region of unmodified particle beams ranging in mass from 4He to 139La. The LET values range from 1.6 to 953 keV/microns. These studies examine the RBE-LET relationship for two normal tissues and for an in vitro tissue model, multicellular spheroids. When the RBE values are plotted as a function of LET, the resulting curve is characterized by a region in which RBE increases with LET, a peak RBE at an LET value of 100 keV/microns, and a region of decreasing RBE at LETs greater than 100 keV/microns. Inactivation cross sections (sigma) for these three biological systems have been calculated from the exponential terminal slope of the dose-response relationship for each ion. For this determination the dose is expressed as particle fluence and the parameter sigma indicates effect per particle. A plot of sigma versus LET shows that the curve for testes weight loss is shifted to the left, indicating greater radiosensitivity at lower LETs than for crypt cell and spheroid cell survival. The curves for cross section versus LET for all three model systems show similar characteristics with a relatively linear portion below 100 keV/microns and a region of lessened slope in the LET range above 100 keV/microns for testes and spheroids. The data indicate that the effectiveness per particle increases as a function of LET and, to a limited extent, Z, at LET values greater than 100 keV/microns. Previously published results for spread Bragg peaks are also summarized, and they suggest that RBE is dependent on both the LET and the Z of the particle.

Non-NASA Center↗

Establishing Self-Dopant Design Principles from Structure–Function Relationships in Self-n-Doped Perylene Diimide Organic Semiconductors

Self-doping is a particular doping method that has been applied to a wide range of organic semiconductors. However, there is a lack of understanding regarding the relationship between dopant structure and function. A structurally diverse series of self-n-doped perylene diimides (PDIs) is investigated to study the impact of steric encumbrance, counterion selection, and dopant/PDI tether distance on functional parameters such as doping, stability, morphology, and charge-carrier mobility. The studies show that self-n-doping is best enabled by the use of sterically encumbered ammoniums with short tethers and Lewis basic counterions. Additionally, water is found to inhibit doping, which concludes that thermal degradation is merely a phenomenological feature of certain dopants, and that residual solvent evaporation is the primary driver of thermally activated doping. In situ grazing-incidence wide-angle X-ray scattering studies show that sample annealing increases the π–π stacking distance and shrinks grain boundaries for improved long-range ordering. These features are then correlated to contactless carrier-mobility measurements with time-resolved microwave conductivity before and after thermal annealing. In conclusion, the collective relationships between structural features and functionality are finally used to establish explicit self-n-dopant design principles for the future design of materials with improved functionality.

36 MATERIALS SCIENCE↗

Comparative clumped isotope temperature relationships in freshwater carbonates

Lacustrine, riverine and spring carbonates represent archives of terrestrial climates and their geochemistry has been used to study palaeoenvironments. Clumped isotope thermometry is an emerging tool that has been applied to freshwater carbonates. Limited work has been done to evaluate comparative relationships between clumped isotopes and temperature in different types of modern freshwater carbonates. This study assembles an extensive calibration data set with 135 samples of modern freshwater carbonates from 96 sites and constrains the relationship between independent observations of water temperature and the clumped isotopic composition of carbonates (denoted by Δ 47 ), including new measurements, and recalculates published data in accordance with current community-defined standard values. For temperature reconstruction, the study reports a composite freshwater calibration and material-specific calibrations for biogenic carbonates (freshwater gastropods and bivalves), fine-grained carbonate (e.g. micrites), biologically mediated carbonates (microbialites and tufas) and travertines. Material-specific calibration trends show a convergence of slopes that are in agreement with recently published syntheses, but statistically significant differences in intercepts occur between some materials (e.g. some biogenics, fine-grained carbonates). These differences may arise due to unresolved seasonal biases, kinetic isotope effects and/or varying degrees of biological influence. The impact of different calibrations is shown through application to new data for glacial and deglacial age travertines from Austria and published data sets. While material-specific calibrations may yield more accurate results for biogenic and fine-grained carbonate samples, the use of material-specific and the composite freshwater calibrations generally produces values within 1.0–1.5°C of each other, and typically fall within calibration uncertainty given limitations of precision.

54 ENVIRONMENTAL SCIENCES↗

A novel digital lifecycle for Material‐Process‐Microstructure‐Performance relationships of thermoplastic olefins foams manufactured via supercritical fluid assisted foam injection molding

Abstract This research significantly enhances the applicability of thermoplastic olefins (TPOs) in the automotive industry using supercritical N 2 as a physical foaming agent, effectively addressing the limitations of traditional chemical agents. It merges experimental results with simulations to establish detailed material‐process‐microstructure‐performance (MP2) relationships, targeting 5–20% weight reductions. This innovative approach labeled digital lifecycle (DLC) helps accurately predict tensile, flexural, and impact properties based on the foam microstructure, along with experimentally demonstrating improved paintability. The study combines process simulations with finite element models to develop a comprehensive digital model for accurately predicting mechanical properties. Our findings demonstrate a strong correlation between simulated and experimental data, with about a 5% error across various weight reduction targets, marking significant improvements over existing analytical models. This research highlights the efficacy of physical foaming agents in TPO enhancement and emphasizes the importance of integrating experimental and simulation methods to capture the underlying foaming mechanism to establish material‐process‐microstructure‐performance (MP2) relationships. Highlights Establishes a material‐process‐microstructure‐performance (MP2) for TPO foams Sustainably produces TPO foams using supercritical (ScF) N 2 with 20% lightweighting Shows enhanced paintability for TPO foam improved surface aesthetics Digital lifecycle (DLC) that predicts both foam microstructure and properties DLC maps process effects & microstructure onto FEA mesh for precise prediction

Engineering↗

Chemical structure–property relationships in nanocelluloses

Abstract Nanocelluloses, nanoscale cellulosic particles or fibrils, are an appealing class of nanomaterials with enormous potential for sustainable development. They have great promise to target some of the 17 Sustainable Development Goals outlined by the United Nations. Nanocelluloses are derived from the most abundant biopolymer in the world, cellulose, which have multiple hydroxyl groups on their surface, enabling a vast range of chemical modifications. The interplay between the chemical structure and physicochemical properties of nanocelluloses is crucial to engineering the next generation of green, functional nanomaterials. In this review paper, we provide a comprehensive account of the structure–property relationships in nanocelluloses, which may establish the basis for the design of precision bio‐based materials. Chemical modifications of nanocelluloses, including hydrolysis, oxidation, esterification, amidation, and polymer grafting, provide an array of chemical and physical properties that open opportunities in a diverse spectrum of applications. We review how chemical modifications affect the physicochemical properties of nanocelluloses, such as thermal stability, hydrophobicity, and dispersibility in nonpolar media. Understanding nanocellulose chemical structure–property relationships is integral to the development of sustainable material platforms based on the most renewable biopolymer on earth.

59 BASIC BIOLOGICAL SCIENCES↗

Climatology of diablo winds in Northern California and their relationships with large-scale climate variabilities

The most destructive wildfires recently in Northern California have been linked to the occurrences of Diablo Winds (DWs). This study investigates the climatology of DWs during September–December 1979–2018, and their relationships with various climate modes using observations and two high-resolution reanalysis datasets. Our finding shows that DWs do not have a long-term trend in terms of the annual total number, total duration, and associated maximum wind speeds of DWs over the past 4 decades. However, their associated minimum relative humidity (RH) has decreased significantly, especially in October, which suggests that the dryness during DWs has become more severe with time, possibly leading to an increased chance of fires, and their destructive potential. We also find that the annual total number and duration of DWs have exhibited an quasi-periodic variation, with intervals ranging from 2 to 4 years. The periodic variability of DWs might be attributed to the teleconnections between DWs and climate oscillations, specifically the El Niño–Southern Oscillation (ENSO) and the quasi-biennial oscillation (QBO), through their modulation of pressure systems near California and the location of the Pacific jet stream. It is suggested that when La Niña and the QBO westerly phases co-occur in the spring, DWs in the following fall and winter tend to occur more frequently, and are associated with more intense high winds and dryness as compared to other springtime QBO and ENSO phases. This relationship may be used to predict the seasonal outlook of DWs.

54 ENVIRONMENTAL SCIENCES↗