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Results for “Analytical sensitivity analysis”

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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel

We report despite the progress in modeling complex molecular systems of ever-increasing complexity, a quantitatively accurate computational treatment of ion permeation through narrow membrane channels remains challenging. An important factor to reach this goal is induced electronic polarization, which is likely to impact the permeation rate of small ions through narrow molecular pores. In this work, we extended the recently developed polarizable force field based on the classical Drude oscillators to assess the role of induced polarization effects on the energetics of sodium and potassium ion transport across the gramicidin A (gA) ion channel. The inclusion of induced polarization lowers barriers present in 1D potential of mean force (PMF) for cation permeation by ~50% compared to those obtained with the additive force field. Conductance properties calculated with 1D PMFs from Drude simulations are in better agreement with experimental results. Polarization of single-file water molecules and protein atoms forming the narrow pore has a direct impact on the free-energy barriers and cation-specific solid-state NMR chemical shifts. Sensitivity analysis indicates that small changes to water–channel interactions can alter the free energy barrier for ion permeation. These results, illustrating polarization effects present in the complex electrostatic environment of the gA channel, have broad implications for revising proposed mechanisms of ion permeation and selectivity in a variety of ion channels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Voltage-Based Strategies for Preventing Battery Degradation under Diverse Fast-Charging Conditions

Maintaining safe operating conditions is a key challenge for high-performance lithium-ion battery applications. The lithium-plating reaction remains a risk during charging, but limited studies consider the highly variable charging conditions possible in commercial cells. Here we combine pseudo-2D electrochemical modeling with data visualization methods to reveal important relationships between the measurable cell voltage and difficult-to-predict Li-plating onset criteria. An extensively validated model is used to compute Li plating for thousands of multistep charging conditions spanning diverse rates, temperatures, states-of-charge, and cell aging. Here we observe an empirical cell operating voltage limit below which plating does not occur across all conditions, and this limit varies with the battery state-of-charge and aging. A model sensitivity analysis also indicates that, when comparing two charging voltage profiles, the capacity difference at 4.0 V correlates well with the difference in the plating onset capacity. These results encourage simple strategies for Li-plating prevention that are complementary to existing battery controls.

25 ENERGY STORAGE↗
DOE OSTI2020

Numerical Investigation of Fuel Property Effects on Mixed-Mode Combustion in a Spark-Ignition Engine

In this research, lean mixed-mode combustion is numerically investigated using computational fluid dynamics (CFD) in a spark-ignition engine. A new E30 fuel surrogate is developed using a neural network model with matched octane numbers. A skeletal mechanism is also developed by automated mechanism reduction and by incorporating a NO x submechanism. A hybrid approach that couples the G-equation model and the well-stirred reactor model is employed for turbulent combustion modeling. The developed CFD model is shown to well predict pressure and apparent heat release rate (AHRR) traces compared with experiment. Two types of combustion cycles (deflagration-only and mixed-mode cycles) are observed. The mixed-mode cycles feature early flame propagation and subsequent end-gas auto-ignition, leading to two distinctive AHRR peaks. The validated CFD model is then employed to investigate the effects of NO x chemistry. The NO x chemistry is found to promote auto-ignition through the residual gas, while the deflagration phase remains largely unaffected. Sensitivity analysis is finally performed to understand effects of fuel properties, including heat of vaporization (HoV) and laminar flame speed (S L ). An increased HoV tends to suppress auto-ignition through charge cooling, while the impact of HoV on flame propagation is insignificant. In contrast, an increased S L is found to significantly promote both flame propagation and end-gas auto-ignition. The promoting effect of S L on auto-ignition is not a direct chemical effect; it is rather caused by an advancement of the combustion phasing, which increases compression heating of the end-gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The scalar chemical potential in cosmological collider physics

Non-analyticity in co-moving momenta within the non-Gaussian bispectrum is a distinctive sign of on-shell particle production during inflation, presenting a unique opportunity for the “direct detection” of particles with masses as large as the inflationary Hubble scale ( H ). However, the strength of such non-analyticity ordinarily drops exponentially by a Boltzmann-like factor as masses exceed H . In this paper, we study an exception provided by a dimension-5 derivative coupling of the inflaton to heavy-particle currents, applying it specifically to the case of two real scalars. The operator has a “chemical potential” form, which harnesses the large kinetic energy scale of the inflaton, \( {\overset{\cdot }{\phi}}_0^{1/2}\approx 60H \) , to act as an efficient source of scalar particle production. Derivative couplings of inflaton ensure radiative stability of the slow-roll potential, which in turn maintains (approximate) scale-invariance of the inflationary correlations. We show that a signal not suffering Boltzmann suppression can be obtained in the bispectrum with strength f NL ~ \( \mathcal{O} \) (0 . 01–10) for an extended range of scalar masses \( \lesssim {\overset{\cdot }{\phi}}_0^{1/2} \) , potentially as high as 10 15 GeV, within the sensitivity of upcoming LSS and more futuristic 21-cm experiments. The mechanism does not invoke any particular fine-tuning of parameters or breakdown of perturbation-theoretic control. The leading contribution appears at tree-level , which makes the calculation analytically tractable and removes the loop-suppression as compared to earlier chemical potential studies of non-zero spins. The steady particle production allows us to infer the effective mass of the heavy particles and the chemical potential from the variation in bispectrum oscillations as a function of co-moving momenta. Our analysis sets the stage for generalization to heavy bosons with non-zero spin.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Understanding cloud droplet spectral dispersion effect using empirical and semi-analytical parameterizations in NCAR CAM5.3

Five parameterizations of cloud droplet spectral shape are implemented in a global climate model to investigate the dispersion effect and aerosol indirect effect (AIE). We design a series of experiments by modifying the microphysical cloud scheme of NCAR CAM5.3 (Community Atmospheric Model Version 5.3). We employ four empirical (Martin94, RLiu03, PengL03, Liu08) and one semi-analytical (LiuLi15) expressions for cloud droplet spectral shape parameters. Analysis focuses on the instantaneous differences in the simulated cloud microphysical properties and the comparison between model output and satellite data. The results show that RLiu03, PengL03 and LiuLi15 produce wider droplet spectrum and faster autoconversion rate, but Liu08 has a narrower droplet spectrum and slower autoconversion rate than the default parameterization (Martin94) in CAM5.3. Global dispersion effects caused by the five parameterizations modify the aerosol indirect effect by -10% (counteract) to 13% (strengthen). The simulated AIEs and dispersion effects exhibit noticeably spatial inhomogeneity. In the sensitive regions of AIE (Southeast Asia, North Pacific and west coast of South America), we decompose the response of shortwave cloud forcing to the change in droplet number for analysis. The varying dispersion effects can be explained by different responses of cloud properties in different spectral parameterizations.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2006

Analysis of N-Nitrosodimethylamine and N-Nitrodimethylamine in Groundwater

A method for the analytical determination of N-nitrosodimethylamine (NDMA) and N-nitrodimethylamine (DMN) at parts-per-trillion (ppt) concentrations in groundwater is reported. The method uses a solid phase extraction (SPE) cartridge containing 2 g of activated coconut charcoal to extract a 500-mL water sample. NDMA and DMN are eluted from the SPE cartridge using acetone. The acetone is concentrated and brought to a final volume of 1.0 mL, which results in a theoretical 500-fold concentration of the analytes. The extracts are analyzed by gas chromatography (GC) with a nitrogenphosphorous detector (NPD), which is a highly sensitive and relatively inexpensive technique. The measured extraction efficiencies averaged 61 percent for NDMA and 74 percent for DMN. Extraction efficiencies were independent of NDMA and DMN concentrations from 40 to 2000 ppt. Several samples could be extracted then analyzed in a single day with the use of an extraction manifold and GC autosampler. A reporting limit of 10 ppt for NDMA and DMN was achieved. The MDLs for NDMA and DMN were 6.4 and 5.8 ppt, respectively. A typical turn-around time from beginning of extraction to reporting was 4 h. The method avoids the use of halogenated solvents, such as dichloromethane, and subsequent solvent exchange procedures necessary for use of the NPD detector.

Greene, Ben↗
NASA NTRS1979

Determination of the ground albedo and the index of absorption of atmospheric particulates by remote sensing. I - Theory

A statistical technique is developed for inferring the optimum values of the ground albedo and the effective imaginary term of the complex refractive index of atmospheric particulates. The procedure compares measurements of the ratio of the hemispheric diffuse to directly transmitted solar flux density at the earth's surface with radiative transfer computations of the same as suggested by Herman et al. (1975). A detailed study is presented which shows the extent to which the ratio of diffuse to direct solar radiation is sensitive to many of the radiative transfer parameters. Results indicate that the optical depth and size distribution of atmospheric aerosol particles are the two parameters which uniquely specify the radiation field to the point where ground albedo and index of absorption can be inferred. Varying the real part of the complex refractive index of atmospheric particulates as well as their vertical distribution is found to have a negligible effect on the diffuse-direct ratio. The statistical procedure utilizes a semi-analytic gradient search method from least-squares theory and includes a detailed error analysis.

King, M. D.↗
NASA NTRS1986

Rarefied flow lift-to-drag measurements of the Shuttle Orbiter

This report presents a discussion of the analysis and the results of sensitive micro-g accelerometry measurements on the Shuttle Orbiter in the rarefied flow flight regime, that is, from altitudes of 60 km to 160 km. A brief description of the experimental apparatus called High Resolution Accelerometer Package (HiRAP) is given along with a description of the ground processing to obtain the lift-to-drag ratio (L/D) from the flight measurements. The flight results of L/D from six missions are presented and discussed. Comparisons are made with preflight wind tunnel data in the near continuum viscous interaction regime and preflight analytical estimates in the rarefied transition regime. Excellent agreement is obtained between flight and wind tunnel data in the viscous regime, but differences are noted between flight and preflight predictions in the transition regime. Free molecule flow F/D data are also obtained on each mission. Comparisons of flight data with classical theory show that complete diffuse reflection is not an appropriate model for rarefied aerodynamic coefficient calculations, and, for the Shuttle, some specular fraction is required. Surface reflection laws are explored to define the sensitivity of the L/D measurements to gas-surface molecule interactions.

Blanchard, R. C.↗
NASA NTRS2004

A Behavioral Model of Landscape Change in the Amazon Basin: The Colonist Case

This paper presents the prototype of a predictive model capable of describing both magnitudes of deforestation and its spatial articulation into patterns of forest fragmentation. In a departure from other landscape models, it establishes an explicit behavioral foundation for algorithm development, predicated on notions of the peasant economy and on household production theory. It takes a 'bottom-up' approach, generating the process of land-cover change occurring at lot level together with the geography of a transportation system to describe regional landscape change. In other words, it translates the decentralized decisions of individual households into a collective, spatial impact. In so doing, the model unites the richness of survey research on farm households with the analytical rigor of spatial analysis enabled by geographic information systems (GIs). The paper describes earlier efforts at spatial modeling, provides a critique of the so-called spatially explicit model, and elaborates a behavioral foundation by considering farm practices of colonists in the Amazon basin. It then uses, insight from the behavioral statement to motivate a GIs-based model architecture. The model is implemented for a long-standing colonization frontier in the eastern sector of the basin, along the Trans-Amazon Highway in the State of Para, Brazil. Results are subjected to both sensitivity analysis and error assessment, and suggestions are made about how the model could be improved.

Walker, R. A.↗
NASA NTRSDate not supplied

Recent Advances in LIBS for Real-Time Detection of Silicone Contaminants on CFRP Surfaces

Laser induced breakdown spectroscopy (LIBS) is a materials characterization technique that has been advanced and refined to provide in situ, real-time quality control of carbon fiber reinforced polymer (CFRP) surfaces. As part of an effort to improve process control for adhesive bonding, aLIBS system was designed and assembled at the NASA Langley Research Center (LaRC) to enable detection of ultra low concentrations of silicone contamination on CFRP adherends. The LIBS instrument provides high sensitivity detection and quasi-nondestructive surface characterization ofCFRP adherends prior to adhesive bonding. This review focuses on the advancements at LaRC using LIBS as a quality control tool for the detection of silicone contaminants for improved adhesive bonding reliability of CFRP materials. This work describes how the LIBS technique was advanced by analyzing the laser parameters, studying the laser-matter interactions, and performing time-resolved measurements to determine the optimal plasma conditions for elemental detection. In addition, LIBS results were compared to X-ray photoelectron spectroscopy data to enable quantitative analysis from analytical calibration curves. Examples are shown of how to perform surface mapping of silicone contamination. Finally, a brief discussion is presented on LIBS instrumentation, recommendations for laser parameters and instrumentation components, and LIBS technique maturity

Rodolfo I. Ledesma↗
DOE OSTI2023

Benchmarking the PCMCI Causal Discovery Algorithm for Spatiotemporal Systems

Causal discovery algorithms construct hypothesized causal graphs that depict causal dependencies among variables in observational data. While powerful, the accuracy of these algorithms is highly sensitive to the underlying dynamics of the system in ways that have not been fully characterized in the literature. In this report, we benchmark the PCMCI causal discovery algorithm in its application to gridded spatiotemporal systems. Effectively computing grid-level causal graphs on large grids will enable analysis of the causal impacts of transient and mobile spatial phenomena in large systems, such as the Earth’s climate. We evaluate the performance of PCMCI with a set of structural causal models, using simulated spatial vector autoregressive processes in one- and two-dimensions. We develop computational and analytical tools for characterizing these processes and their associated causal graphs. Our findings suggest that direct application of PCMCI is not suitable for the analysis of dynamical spatiotemporal gridded systems, such as climatological data, without significant preprocessing and downscaling of the data. PCMCI requires unrealistic sample sizes to achieve acceptable performance on even modestly sized problems and suffers from a notable curse of dimensionality. This work suggests that, even under generous structural assumptions, significant additional algorithmic improvements are needed before causal discovery algorithms can be reliably applied to grid-level outputs of earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A coupled ground heat flux–surface energy balance model of evaporation using thermal remote sensing observations

Abstract. One of the major undetermined problems in evaporation (ET) retrieval using thermal infrared remote sensing is the lack of a physically based ground heat flux (G) model and its integration within the surface energy balance (SEB) equation. Here, we present a novel approach based on coupling a thermal inertia (TI)-based mechanistic G model with an analytical surface energy balance model, Surface Temperature Initiated Closure (STIC, version STIC1.2). The coupled model is named STIC-TI. The model is driven by noon–night (13:30 and 01:30 local time) land surface temperature, surface albedo, and a vegetation index from MODIS Aqua in conjunction with a clear-sky net radiation sub-model and ancillary meteorological information. SEB flux estimates from STIC-TI were evaluated with respect to the in situ fluxes from eddy covariance measurements in diverse ecosystems of contrasting aridity in both the Northern Hemisphere and Southern Hemisphere. Sensitivity analysis revealed substantial sensitivity of STIC-TI-derived fluxes due to the land surface temperature uncertainty. An evaluation of noontime G (Gi) estimates showed 12 %–21 % error across six flux tower sites, and a comparison between STIC-TI versus empirical G models also revealed the substantially better performance of the former. While the instantaneous noontime net radiation (RNi) and latent heat flux (LEi) were overestimated (15 % and 25 %), sensible heat flux (Hi) was underestimated (22 %). Overestimation (underestimation) of LEi (Hi) was associated with the overestimation of net available energy (RNi−Gi) and use of unclosed surface energy balance flux measurements in LEi (Hi) validation. The mean percent deviations in Gi and Hi estimates were found to be strongly correlated with satellite day–night view angle difference in parabolic and linear pattern, and a relatively weak correlation was found between day–night view angle difference versus LEi deviation. Findings from this parameter-sparse coupled G–ET model can make a valuable contribution to mapping and monitoring the spatiotemporal variability of ecosystem water stress and evaporation using noon–night thermal infrared observations from future Earth observation satellite missions such as TRISHNA, LSTM, and SBG.

Bhattacharya, Bimal K.↗
NASA NTRSDate not supplied

Recent Advances in LIBS for Real-Time Detection of Silicone Contaminants on CFRP Surfaces

Laser induced breakdown spectroscopy (LIBS) is a materials characterization technique that has been advanced and refined to provide in situ, real-time quality control of carbon fiber reinforced polymer (CFRP) surfaces. As part of an effort to improve process control for adhesive bonding, a LIBS system was designed and assembled at NASA Langley Research Center (LaRC) to enable detection of ultralow concentrations of silicone contamination on CFRP adherends. The LIBS instrument provides high sensitivity detection and quasi-nondestructive surface characterization of CFRP adherends prior to adhesive bonding. This review focuses on the advancements at LaRC using LIBS as a quality control tool for the detection of silicone contaminants for improved adhesive bonding reliability of CFRP materials. This work describes how the LIBS technique was advanced by analyzing the laser parameters, studying the laser-matter interactions, and performing time-resolved measurements to determine the optimal plasma conditions for elemental detection. In addition, LIBS results were compared to X-ray photoelectron spectroscopy data to enable quantitative analysis from analytical calibration curves. Examples are shown of how to perform surface mapping of silicone contamination. Finally, a brief discussion is also presented on LIBS instrumentation, recommendations for laser parameters and instrumentation components, and LIBS technique maturity.

Surface characterization, Carbon fiber reinforced ↗
NASA NTRS1984

A comparison of experimental and theoretical results for leakage, pressure distribution, and rotordynamic coefficients for annular gas seals

The importance of seal behavior in rotordynamics is discussed and current annular seal theory is reviewed. A Nelson's analytical-computational method for determining rotordynamic coefficients for this type of compressible-flow seal is outlined. Various means for the experimental identification of the dynamic coefficients are given, and the method employed at the Texas A and M University (TAMU) test facility is explained. The TAMU test apparatus is described, and the test procedures are discussed. Experimental results, including leakage, entrance-loss coefficients, pressure distributions, and rotordynamic coefficients for a smooth and a honeycomb constant-clearance seal are presented and compared to theoretical results from Nelson's analysis. The results for both seals show little sensitivity to the running speed over the test range. Agreement between test results and theory for leakage through the seal is satisfactory. Test results for direct stiffness show a greater sensitivity to fluid pre-rotation than predicted. Results also indicate that the deliberately roughened surface of the honeycomb seal provides improved stability versus the smooth seal.

Nicks, C. O.↗
NASA NTRS2009

Spectroscopic chemical analysis methods and apparatus

Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted simultaneously with native fluorescence spectroscopy to provide high levels of sensitivity and specificity in the same instrument.

Hug, William F.↗
NASA NTRS2010

Spectroscopic chemical analysis methods and apparatus

Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted simultaneously with native fluorescence spectroscopy to provide high levels of sensitivity and specificity in the same instrument.

Hug, William F.↗
DOE OSTI2024

Ligand-Induced Size-Dependent Circular Dichroism in Quantum Dots

Recent experiments have probed the chiral properties of semiconductor nanocrystal (NC) quantum dots (QDs), but understanding the circular dichroism line shape, excitonic features, and chirality induction mechanism remains a challenge. We propose an atomistic pseudopotential method to model chiral ligand passivated QDs, computing circular dichroism (CD) spectra for CdSe QDs (2.6-3.8 nm). We find strong agreement between calculated and measured line shapes, predicting consistent bisignate line shapes with decreasing CD magnitude as size increases. Further, our analysis reveals the origin of bisignate line shapes, arising from nondegenerate excitons with opposing angular momenta. We also explore the impact of chiral ligand orientation on QD surfaces, observing changes in the optical activity magnitude and sign. This orientation sensitivity offers the means to distinguish ordered from disordered ligand configurations, facilitating the study of order-disorder transitions at ligand-QD interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗