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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

A probabilistic perspective on thermodynamic parameter uncertainties: Understanding aqueous speciation of mercury

Speciation plays an important role in determining the fate and transport of metals in terrestrial surface and subsurface systems. Equilibrium speciation modeling in aqueous systems relies on thermodynamic constants (log K values) of complexes, which are subject to uncertainties. In this study, using Monte Carlo (MC) simulations with Latin hypercube sampling (LHS) we systematically analyze the propagation of thermodynamic constant uncertainty through speciation modeling of an inorganic mercury-sulfide-chloride-water system. We find that seemingly small variances of the input log K normal distributions can lead to output species concentrations spanning multiple orders of magnitude, with highly skewed probability distributions. When equilibrium with mineral metacinnabar (β-HgS(s)) is neglected, the relative uncertainty of each output species is strongly positively correlated with the skewness of its concentration probability distribution, i.e., the lowest uncertainty occurs when the species concentration probability distribution is the most negatively skewed as its concentration approaches the total element concentration limit. The highest uncertainty in the identity of dominant species is located around species equivalence points. For cases where the mineral equilibrium is included, we derive analytical probability density functions for the log concentrations of all major species in the system. The mineral log K uncertainty is found to be an important contributor to all output concentration uncertainties. The analysis of combined effects of both pH and total sulfide concentration on output concentration uncertainties shows that high concentration uncertainties occur under highly sulfidic alkaline conditions and low uncertainties at low pH and sulfide concentrations. Finally, an analysis as presented here can distinguish between conditions that require a full uncertainty analysis and those for which the classical deterministic speciation modeling suffices.

58 GEOSCIENCES↗
DOE OSTI2023

Determining the tensile strength of fuel surrogate TRISO-coated particle buffer, IPyC, and buffer-IPyC interlayer regions

A novel micro tensile sample fabrication technique for determining the tensile strength of the buffer, IPyC, and buffer -IPyC interlayer regions of surrogate (ZrO2) TRISO fuel particle layers was refined and implemented. Copper micro tensile samples served as baseline materials to verify the methods used. Tensile tests performed in this study, while limited in number, were analyzed using standard and Weibull statistics. As expected, the buffer layer was weakest, with an average ultimate tensile strength of 138.70 MPa, and the IPyC layer samples, were strongest, with an average ultimate tensile strength of 189.74 MPa. In the buffer -IPyC interface samples, all breaks occurred in the buffer region, though the average ultimate tensile strength of the samples, 159.80 MPa, was between the pure buffer and IPyC samples. These results suggest the interlayer region has unique properties, perhaps associated with pyrocarbon infiltration into the buffer layer during particle coating. All interlayer samples fractured within the buffer side; however, the stress strain behavior of some of these samples resembled the behavior of the IPyC layer samples. Here, the buffer and IPyC layer strengths had a normal distribution under Weibull analysis, while the interlayer region had a Rayleigh distribution. Further testing is needed to clarify both the standard and Weibull statistical results

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Production and cross-sectional characterization of aligned co-electrospun hollow microfibrous bulk assemblies

The development of co-electrospun (co-ES) hollow microfibrous assemblies of an appreciable thickness is critical for many practical applications, including filtration membranes and tissue-mimicking scaffolds. In this study, thick uniaxially aligned hollow microfibrous assemblies forming fiber bundles and strips were prepared by co-ES of polycaprolactone (PCL) and polyethylene oxide (PEO) as shell and core materials, respectively. Hollow microfiber bundles were deposited on a fixed rotating disc, which resulted in non-controllable cross-sectional shapes on a macroscopic scale. In comparison, fiber strips were produced with tuneable thickness and width by additionally employing an x–y translation stage in co-ES. Scanning electron microscopy (SEM) images of cross-sections of fiber assemblies were analyzed to investigate the effects of production time (from 0.5 h to 12 h), core flow rate (from 0.8 mL/h to 2.0 mL/h) and/or translation speed (from 0.2 mm/s to 5 mm/s) on the pores and porosity. We observed significant changes in pore size and shape with core flow rate but the influence of production time varied; five strips produced under the same conditions had reasonably good size and porosity reproducibility; pore sizes didn't vary significantly from strip bottom to surface, although the porosity gradually decreased and then returned to the initial level. - Highlights: • Hollow microfibrous assemblies based on co-electrospinning are demonstrated. • The thickness and width of co-electrospun strips were controllable. • Cross-sections of fibres had non-normally distributed pore sizes and shapes. • Cross-sections were significantly influenced by production time and flow rate. • Co-electrospun strips had reasonably good reproducible cross-sections.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Improving Enzyme Optimum Temperature Prediction with Resampling Strategies and Ensemble Learning

Accurate prediction of the optimal catalytic temperature ( T opt ) of enzymes is vital in biotechnology, as enzymes with high T opt values are desired for enhanced reaction rates. Recently, a machine learning method (temperature optima for microorganisms and enzymes, TOME) for predicting T opt was developed. TOME was trained on a normally distributed data set with a median T opt of 37 °C and less than 5% of T opt values above 85 °C, limiting the method’s predictive capabilities for thermostable enzymes. Due to the distribution of the training data, the mean squared error on T opt values greater than 85 °C is nearly an order of magnitude higher than the error on values between 30 and 50 °C. Here, we apply ensemble learning and resampling strategies that tackle the data imbalance to significantly decrease the error on high T opt values (>85 °C) by 60% and increase the overall R 2 value from 0.527 to 0.632. The revised method, temperature optima for enzymes with resampling (TOMER), and the resampling strategies applied in this work are freely available to other researchers as Python packages on GitHub.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Surface Morphology and Electrical Properties of Cu 3 BTC 2 Thin Films Before and After Reaction with TCNQ

HKUST-1 or Cu 3 BTC 2 (BTC = 1,3,5-benzenetricarboxylate) is a prototypical metal–organic framework (MOF) that holds a privileged position among MOFs for device applications, as it can be deposited as thin films on various substrates and surfaces. Recently, new potential applications in electronics have emerged for this material when HKUST-1 was demonstrated to become electrically conductive upon infiltration with 7,7,8,8-tetracyanoquinodimethane (TCNQ). However, the factors that control the morphology and reactivity of the thin films are unknown. Here, we present a study of the thin-film growth process on indium tin oxide and amorphous Si prior to infiltration. From the unusual bimodal, non-log-normal distribution of crystal domain sizes, we conclude that the nucleation of new layers of Cu 3 BTC 2 is greatly enhanced by surface defects and thus difficult to control. We then show that these films can react with methanolic TCNQ solutions to form dense films of the coordination polymer Cu(TCNQ). This chemical conversion is accompanied by dramatic changes in surface morphology, from a surface dominated by truncated octahedra to randomly oriented thin platelets. The change in morphology suggests that the chemical reaction occurs in the liquid phase and is independent of the starting surface morphology. The chemical transformation is accompanied by 10 orders of magnitude change in electrical conductivity, from <10 –11 S/cm for the parent Cu 3 BTC 2 material to 10 –1 S/cm for the resulting Cu(TCNQ) film. In conclusion, the conversion of Cu 3 BTC 2 films, which can be grown and patterned on a variety of (nonplanar) substrates, to Cu(TCNQ) opens the door for the facile fabrication of more complex electronic devices.

2D nucleation↗
DOE OSTI2020

Parameterizing Subgrid Variations of Land Surface Heat Fluxes to the Atmosphere Improves Boreal Summer Land Precipitation Simulation With the NCAR CESM1.2

Subgrid horizontal variations of land surface heat fluxes to the atmosphere resulting from subgrid land cover heterogeneity are important in land-atmosphere interaction in global climate models (GCMs). To incorporate it, a parameterization using stochastic sampling based on truncated normal distributions diagnosed from the land model and internal ensemble mean of multiple calls to the planetary boundary layer and deep convection schemes is developed. After its implementation in the National Center for Atmospheric Research (NCAR) Community Earth System Model version 1.2 (CESM1.2), large changes of simulated land precipitation are found to occur in regions where large subgrid variations of surface heat fluxes exist. The simulated precipitation is improved in boreal summer, especially over eastern China and the coastal areas of the Bay of Bengal. The improved precipitation is mainly a result of improved large-scale moisture convergence and advection by altered vertical diffusion and convection.

58 GEOSCIENCES↗
DOE OSTI2014

Reconstruction 3-dimensional image from 2-dimensional image of status optical coherence tomography (OCT) for analysis of changes in retinal thickness

Optical Coherence Tomography is often used in medical image acquisition to diagnose that change due easy to use and low price. Unfortunately, this type of examination produces a two-dimensional retinal image of the point of acquisition. Therefore, this study developed a method that combines and reconstruct 2-dimensional retinal images into three-dimensional images to display volumetric macular accurately. The system is built with three main stages: data acquisition, data extraction and 3-dimensional reconstruction. At data acquisition step, Optical Coherence Tomography produced six *.jpg images of each patient were further extracted with MATLAB 2010a software into six one-dimensional arrays. The six arrays are combined into a 3-dimensional matrix using a kriging interpolation method with SURFER9 resulting 3-dimensional graphics of macula. Finally, system provides three-dimensional color graphs based on the data distribution normal macula. The reconstruction system which has been designed produces three-dimensional images with size of 481 × 481 × h (retinal thickness) pixels.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Financial derivative pricing under probability operator via Esscher transfomation

The problem of pricing contingent claims has been extensively studied for non-Gaussian models, and in particular, Black- Scholes formula has been derived for the NIG asset pricing model. This approach was first developed in insurance pricing{sup 9} where the original distortion function was defined in terms of the normal distribution. This approach was later studied6 where they compared the standard Black-Scholes contingent pricing and distortion based contingent pricing. So, in this paper, we aim at using distortion operators by Cauchy distribution under a simple transformation to price contingent claim. We also show that we can recuperate the Black-Sholes formula using the distribution. Similarly, in a financial market in which the asset price represented by a stochastic differential equation with respect to Brownian Motion, the price mechanism based on characteristic Esscher measure can generate approximate arbitrage free financial derivative prices. The price representation derived involves probability Esscher measure and Esscher Martingale measure and under a new complex valued measure φ (u) evaluated at the characteristic exponents φ{sub x}(u) of X{sub t} we recuperate the Black-Scholes formula for financial derivative prices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Evaluating Kuala Lumpur stock exchange oriented bank performance with stochastic frontiers

Banks play an essential role in the economic development and banks need to be efficient; otherwise, they may create blockage in the process of development in any country. The efficiency of banks in Malaysia is important and should receive greater attention. This study formulated an appropriate stochastic frontier model to investigate the efficiency of banks which are traded on Kuala Lumpur Stock Exchange (KLSE) market during the period 2005–2009. All data were analyzed to obtain the maximum likelihood method to estimate the parameters of stochastic production. Unlike the earlier studies which use balance sheet and income statements data, this study used market data as the input and output variables. It was observed that banks listed in KLSE exhibited a commendable overall efficiency level of 96.2% during 2005–2009 hence suggesting minimal input waste of 3.8%. Among the banks, the COMS (Cimb Group Holdings) bank is found to be highly efficient with a score of 0.9715 and BIMB (Bimb Holdings) bank is noted to have the lowest efficiency with a score of 0.9582. The results also show that Cobb-Douglas stochastic frontier model with truncated normal distributional assumption is preferable than Translog stochastic frontier model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The magnetic transition in ε-Fe{sub 2}O{sub 3} nanoparticles: Magnetic properties and hyperfine interactions from Mössbauer spectroscopy

The nanoparticles of ε-Fe{sub 2}O{sub 3} enriched with {sup 57}Fe isotope in amorphous silica matrix were prepared by sol-gel technique starting from a single molecular precursor for both Fe{sub 2}O{sub 3} and silica. From the X-ray powder diffraction pattern ε-Fe{sub 2}O{sub 3} was identified as the major phase and α-Fe{sub 2}O{sub 3} and β-Fe{sub 2}O{sub 3} were observed as minor iron oxide phases. Using the log-normal distribution for fitting the experimental data from the TEM micrographs, the characteristic size of particles d{sub 0} ∼ 25 nm was derived. The rather high coercivity of ∼2.1 T at room temperature was confirmed for our nanoparticle system. From the dependences of magnetization on temperature a two-step magnetic transition spread between 100 K and 153 K was indicated. From the {sup 57}Fe Mössbauer spectra measured in the temperature range of 4.2–300 K, the hyperfine parameters for one tetrahedral and three octahedral sites of ε-Fe{sub 2}O{sub 3} structure were identified. The in-field spectra in the external magnetic fields up to 6 T were taken both above and below the indicated two-step magnetic transition. Their dependence on temperature and external magnetic field suggests that the first step in the temperature range of 153 K–130 K is related to the spin reorientation of the local magnetic moments in the magnetic sublattices and the second step in temperatures 130 K–100 K may be associated with the intermediate spin–high spin state transition of Fe{sup 3+} cation in the tetrahedral sublattice expressed in the change of the hyperfine magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Characterization of the mechanical properties of HL-1 cardiomyocytes with high throughput magnetic tweezers

We characterized the mechanical properties of cardiomyocyte-like HL-1 cells using our recently developed multi-pole magnetic tweezers. With the optimized design, both high force and high throughput are achieved at the same time. Force up to 100 pN can be applied on a 1 μm diameter superparamagnetic bead in a workspace with 60 μm radius, which is encircled symmetrically by 3 sharp magnetic tips. By adjusting the coil currents, both the strength and direction of force can be controlled. The result shows that both viscosity and shear elastic modulus of HL-1 cells exhibit an approximately log-normal distribution. The cells became stiffer as they matured, consistent with a transition from proliferating cells to contractile muscle tissue. Moreover, the mechanical properties of HL-1 cells show high heterogeneity, which agrees well with their physiological structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electron beam induced growth of tin whiskers

We have investigated the influence of electron irradiation on tin whisker growth. Sputtered tin samples exposed to electron beam of 6 MeV energy exhibited fast whisker growth, while control samples did not grow any whiskers. The statistics of e-beam induced whiskers was found to follow the log-normal distribution. The observed accelerated whisker growth is attributed to electrostatic effects due to charges trapped in an insulating substrate. These results offer promise for establishing whisker-related accelerated life testing protocols.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Some functional limit theorems for compound Cox processes

An improved version of the functional limit theorem is proved establishing weak convergence of random walks generated by compound doubly stochastic Poisson processes (compound Cox processes) to Lévy processes in the Skorokhod space under more realistic moment conditions. As corollaries, theorems are proved on convergence of random walks with jumps having finite variances to Lévy processes with variance-mean mixed normal distributions, in particular, to stable Lévy processes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Electric field stimulated growth of Zn whiskers

We have investigated the impact of strong (∼10{sup 4} V/cm) electric fields on the development of Zn whiskers. The original samples, with considerable whisker infestation were cut from Zn-coated steel floors and then exposed to electric fields stresses for 10-20 hours at room temperature. We used various electric field sources, from charges accumulated in samples irradiated by: (1) the electron beam of a scanning electron microscope (SEM), (2) the electron beam of a medical linear accelerator, and (3) the ion beam of a linear accelerator; we also used (4) the electric field produced by a Van der Graaf generator. In all cases, the exposed samples exhibited a considerable (tens of percent) increase in whiskers concentration compared to the control sample. The acceleration factor defined as the ratio of the measured whisker growth rate over that in zero field, was estimated to approach several hundred. The statistics of lengths of e-beam induced whiskers was found to follow the log-normal distribution known previously for metal whiskers. The observed accelerated whisker growth is attributed to electrostatic effects. These results offer promise for establishing whisker-related accelerated life testing protocols.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Detection of vapor nanobubbles by small angle neutron scattering (SANS)

Experiments using boiling water on untreated (roughness 100–300 nm) metal surfaces using small-angle neutron scattering (SANS) show the appearance of structures that are 50–70 nm in size when boiling is present. The scattering signal disappears when the boiling ceases, and no change in the signal is detected at any surface temperature condition below saturation. This confirms that the signal is caused by vapor nanobubbles. Two boiling regimes are evaluated herein that differ by the degree of subcooling (3–10 °C). A polydisperse spherical model with a log-normal distribution fits the SANS data well. In conclusion, the size distribution indicates that a large number of nanobubbles exist on the surface during boiling, and some of them grow into large bubbles.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

In many fields, from semiconductors for opto-electronic applications to ionic liquids (ILs) for separations, the glass transition temperature (Tg) of a material is a useful gauge for its potential use in practical settings. As a result, there is a great deal of interest in predicting Tg using molecular simulations. However, the uncertainty and variation in the trend shift method, a common approach in simulations to predict Tg, can be high. This is due to the need for human intervention in defining a fitting range for linear fits of density with temperature assumed for the liquid and glass phases across the simulated cooling. The definition of such fitting ranges then defines the estimate for the Tg as the intersection of linear fits. We eliminate this need for human intervention by leveraging the Shapiro–Wilk normality test and proposing an algorithm to define the fitting ranges and, consequently, Tg. Through this integration, we incorporate into our automated methodology that residuals must be normally distributed around zero for any fit, a requirement that must be met for any regression problem. Consequently, fitting ranges for realizing linear fits for each phase are statistically defined rather than visually inferred, obtaining an estimate for Tg without any human intervention. The method is also capable of finding multiple linear regimes across density vs temperature curves. We compare the predictions of our proposed method across multiple IL and semiconductor molecular dynamics simulation results from the literature and compare other proposed methods for automatically detecting Tg from density–temperature data. We believe that our proposed method would allow for more consistent predictions of Tg. We make this methodology available and open source through GitHub.

Chemistry↗
DOE OSTI2015

Spectral dependences of extrinsic optical absorption in sillenite crystals

The influence of laser irradiation at wavelengths of 532 and 655 nm and annealing in air at temperatures from 200 to 370 °C on optical absorption spectra of undoped bismuth silicon oxide and bismuth germanium oxide and aluminium-doped bismuth titanium oxide crystals has been studied experimentally. The experimental data have been interpreted in terms of a model for extrinsic absorption that takes into account not only the contribution of the photoexcitation of electrons from deep donor centres with a normal distribution of their concentration with respect to ionisation energy but also that of intracentre transitions. (laser applications and other topics in quantum electronics)

36 MATERIALS SCIENCE↗