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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Improved Single-Cell Proteome Coverage Using Narrow-Bore Packed NanoLC Columns and Ultrasensitive Mass Spectrometry

Single-cell proteomics can provide unique insights into biological processes by resolving heterogeneity that is obscured by bulk measurements. Gains in the overall sensitivity and proteome coverage through improvements in sample processing and analysis increase the information content obtained from each cell, particularly for less abundant proteins. Here we report on improved single-cell proteome coverage through the combination of the previously developed Nanodroplet Processing in One Pot for Trace Samples (nanoPOTS) platform with further miniaturization of liquid chromatography (LC) separations and implementation of an ultrasensitive latest-generation mass spectrometry (MS) instrument. Following nanoPOTS sample preparation, protein digest from single cells were separated using a 20-µm-i.d. in-house-packed nanoLC column. Separated peptides were ionized using an etched fused silica emitter capable of stable ionization at the ~20 nL/min flow rate provided by the LC separation. Ultrasensitive LC-MS analysis was achieved using the Orbitrap Eclipse Tribrid mass spectrometer. An average of 362 protein groups were identified by MS/MS from single HeLa cells, and 874 protein groups were identified using the Match Between Runs (MBR) feature of MaxQuant. This represents a >70% increase in label-free proteome coverage for single cells relative to previous efforts using larger-bore (30-µm-i.d.) LC columns coupled to a previous-generation MS (Orbitrap Fusion Lumos).

Cong, Yongzheng↗
DOE OSTI2019

Heats of Adsorption of N 2 , CO, Ar, and CH 4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations

Equilibrium adsorption isotherms at very low coverage (0 to ~0.1 monolayer) have been measured for four simple gases, N 2 , CO, Ar, and CH 4 , at several temperatures above 98 K on the metal-organic framework (MOF) NU-1000 (which has Zr 6 (μ 3 -OH) 4 (μ 3 -O) 4 (OH) 4 (OH 2 ) 4 nodes linked by pyrenes with -COO - end groups). From these, the differential isosteric heats of adsorption (Q st ) were determined versus coverage. These were compared to density functional calculations of the adsorption enthalpies on different sites, assuming that they are filled in a sequential order from the strongest to weakest binding. This comparison shows excellent quantitative agreement on the trends for the four gases, as well as reasonable agreement in the absolute magnitude of the adsorption energies. Here, this agreement indicates that the sites predicted by the density functional calculations to be populated at different coverages for the different gases are correct, thus further increasing our understanding of adsorption on this prototype MOF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Coverage-Dependent Adsorption of Hydrogen on Fe(100): Determining Catalytically Relevant Surface Structures via Lattice Gas Models

Hydrogen adatoms are a critical surface species for several reactions catalyzed by Fe surfaces such as Fischer–Tropsch synthesis, ammonia synthesis, and the hydrodeoxygenation of biomass-derived oxygenates. Parameterizing the energetics for H/Fe in terms of both coverage and configuration space can significantly aid in the development of multiscale models as well as provide atomic level insight into the dominant surface structures present under realistic reaction conditions. Here, we construct a lattice gas model for H/Fe(100), where the lateral interactions are determined from first-principles using density functional theory. Using 950 symmetrically unique H/Fe(100) configurations, we generate a cluster expansion with a predictive accuracy in terms of surface energy of 3.8 meV/site over a coverage range from 0 to 3 monolayers. Ten electronic ground state structures are identified from this thorough scan (including the structures at 0 and 3 monolayers), which were subsequently used to generate ab initio phase diagrams under a range of temperatures and pressures. Under reaction conditions typical of Fischer–Tropsch synthesis, ammonia synthesis, and biomass oxygenate hydrodeoxygenation, we find that the 1.0 monolayer structure is dominant. Furthermore, examination of the total H–H lateral interactions for the H/Fe(100) electronic ground state structures shows that H/Fe(100) can be accurately modeled via a mean-field ideal lattice gas model for coverages less than 1.0 monolayers. Altogether, this work enables the incorporation of H–H lateral interactions on Fe(100) into multiscale models, via either mean-field or site-dependent techniques, and provides atomic insight into the catalytically relevant H/Fe(100) structures for a range of heterogeneous reactions.

09 BIOMASS FUELS↗
DOE OSTI2025

Deposition-Dependent Coverage and Performance of Phosphonic Acid Interface Modifiers in Halide Perovskite Optoelectronics

In this work, we study the effect of various deposition methods for phosphonic acid interface modifiers commonly pursued as self-assembled monolayers in high-performance metal halide perovskite photovoltaics and light-emitting diodes. We compare the deposition of (2-(3,6-diiodo-9H-carbazol-9-yl)ethyl)phosphonic acid onto indium tin oxide (ITO) bottom contacts by varying three parameters: the method of deposition, specifically spin coating or prolonged dip coating; ITO surface treatment via HCl/FeCl3 etching; and use in combination with a second modifier, 1,6-hexylenediphosphonic acid. We demonstrate that varying these modification protocols can impact time-resolved photoluminescence carrier lifetimes and quasi-Fermi level splitting of perovskite films deposited onto the phosphonic acid-modified ITO. Ultraviolet photoelectron spectroscopy shows an increase in the effective work function after phosphonic acid modification and clear evidence for photoemission from carbazole functional groups at the ITO surface. We used X-ray photoelectron spectroscopy to probe differences in phosphonic acid coverage on the metal oxide contact and show that perovskite samples grown on ITO with the highest phosphonic acid coverage exhibit the longest carrier lifetimes. Finally, we establish that device performance follows these same trends. These results indicate that the reactivity, heterogeneity, and composition of the bottom contact help to control recombination rates and therefore power conversion efficiencies. ITO etching, prolonged deposition times for phosphonic acids via dip coating, and the use of a secondary, more hydrophilic bisphosphonic acid all contribute to improvements in surface coverage, carrier lifetime, and device efficiency. Furthermore, these improvements each have a positive impact, and we achieve the best results when all three strategies are implemented.

contact engineering↗
DOE OSTI2019

Constraining CO coverage on copper promotes high-efficiency ethylene electroproduction

The availability of inexpensive industrial CO gas streams motivates efficient electrocatalytic upgrading of CO to higher-value feedstocks such as ethylene. However, the electrosynthesis of ethylene by the CO reduction reaction (CORR) has suffered from low selectivity and energy efficiency. Here we find that the recent strategy of increasing performance through use of highly alkaline electrolyte—which is very effective in CO 2 RR—fails in CORR and drives the reaction to acetate. We then observe that ethylene selectivity increases when we constrain (decrease) CO availability. Using density functional theory, we show how CO coverage on copper influences the reaction pathways of ethylene versus oxygenate: lower CO coverage stabilizes the ethylene-relevant intermediates whereas higher CO coverage favours oxygenate formation. We then control local CO availability experimentally by tuning the CO concentration and reaction rate; we achieve ethylene Faradaic efficiencies of 72% and a partial current density of >800 mA cm -2 . The overall system provides a half-cell energy efficiency of 44% for ethylene production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Adsorption of CO on gold: effect of coverage and surface deformations

Recent insights into the nature of catalysts under reactive conditions have motivated investigating heterogeneously catalyzed reactions with non-rigid surfaces. As an example system to revisit, CO interactions with gold have been a longstanding system of interest due to its structure sensitivity. In this work, we investigate coverage-dependent CO adsorption trends on terraces, steps, and kinks. Calculating differential binding energy and mean absolute displacement of the atomic structures as a function of CO coverage, we propose a deformation quenching mechanism that partially determines CO saturation coverage. Extending this analysis to consider CO partial pressure, we show a phase change in CO step occupation, which we highlight as a possible explanation for previously reported temperature-programmed desorption and Fourier-transform infrared reflection-absorption spectroscopy measurements. Furthermore, this work shows how adopting a non-rigid surface model can lead to additional insights which may be applied to other heterogeneously catalyzed systems.

Kavalsky, Lance [University of Wisconsin-Madison, ↗
DOE OSTI2014

Coverage dependent non-adiabaticity of CO on a copper surface

We have studied the coverage-dependent energy transfer dynamics between hot electrons and CO on Cu(110) with femtosecond visible pump, sum frequency probe spectroscopy. We find that transients of the C–O stretch frequency display a red shift, which increases from 3 cm{sup −1} at 0.1 ML to 9 cm{sup −1} at 0.77 ML. Analysis of the transients reveals that the non-adiabatic coupling between the adsorbate vibrational motion and the electrons becomes stronger with increasing coverage. This trend requires the frustrated rotational mode to be the cause of the non-adiabatic behavior, even for relatively weak laser excitation of the adsorbate. We attribute the coverage dependence to both an increase in the adsorbate electronic density of states and an increasingly anharmonic potential energy surface caused by repulsive interactions between neighboring CO adsorbates. This work thus reveals adsorbate-adsorbate interactions as a new way to control adsorbate non-adiabaticity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

The extent of hydrogen coverage of the Si(001) c(4 × 2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional. The temperature dependence of the coverage in thermodynamic equilibrium was studied computing the phonon spectrum in a supercell approach. As an approximation to these demanding computations, an interpolated phonon approach was found to give comparable accuracy. The simpler ab initio thermodynamic approach is not accurate enough for the system studied, even if corrections by the Einstein model for surface vibrations are considered. The on-set of H{sub 2} desorption from the fully hydrogenated surface is predicted to occur at temperatures around 750 K. Strong changes in hydrogen coverage are found between 1000 and 1200 K in good agreement with previous reflectance anisotropy spectroscopy experiments. These findings allow a rational choice for the surface state in the computational treatment of chemical reactions under typical metal organic vapor phase epitaxy conditions on Si(001).

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

Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Dissociative adsorption onto a surface introduces dynamic correlations between neighboring sites not found in non-dissociative absorption. We study surface coverage dynamics where reversible dissociative adsorption of dimers occurs on a finite linear lattice. We derive analytic expressions for the equilibrium surface coverage as a function of the number of reactive sites, N, and the ratio of the adsorption and desorption rates. Using these results, we characterize the finite size effect on the equilibrium surface coverage. For comparable N’s, the finite size effect is significantly larger when N is even than when N is odd. Moreover, as N increases, the size effect decays more slowly in the even case than in the odd case. The finite-size effect becomes significant when adsorption and desorption rates are considerably different. These finite-size effects are related to the number of accessible configurations in a finite system where the odd-even dependence arises from the limited number of accessible configurations in the even case. We confirm our analytical results with kinetic Monte Carlo simulations. We also analyze the surface-diffusion case where adsorbed atoms can hop into neighboring sites. As expected, the odd-even dependence disappears because more configurations are accessible in the even case due to surface diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Full coverage shaped-hole film cooling in an accelerating boundary layer with high freestream turbulence

Full coverage shaped-hole film cooling and downstream heat transfer measurements have been acquired in the accelerating flows over a large cylindrical leading edge test surface. The shaped holes had an 8 deg lateral expansion angled at 30 deg to the surface with spanwise and streamwise spacings of 3 diameters. Measurements were conducted at four blowing ratios, two Reynolds numbers, and six well documented turbulence condi-tions. Film cooling measurements were acquired over a four to one range in blowing ratio at the lower Reynolds number and at the two lower blowing ratios for the higher Reynolds number. The film cooling measurements were acquired at a coolant to free-stream density ratio of approximately 1.04. The flows were subjected to a low turbulence (LT) condition (Tu = 0.7%), two levels of turbulence for a smaller sized grid (Tu = 3.5%and 7.9%), one turbulence level for a larger grid (8.1%), and two levels of turbulence generated using a mock aerocombustor (AC) (Tu = 9.3% and 13.7%). Turbulence level is shown to have a significant influence in mixing away film cooling coverage progressively as the flow develops in the streamwise direction. Effectiveness levels for the AC turbu-lence condition are reduced to as low as 20% of LT values by the furthest downstream region. The film cooling discharge is located close to the leading edge with very thin and accelerating upstream boundary layers. Film cooling data at the lower Reynolds number show that transitional flows have significantly improved effectiveness levels compared with turbulent flows. Downstream effectiveness levels are very similar to slot film cooling data taken at the same coolant flow rates over the same cylindrical test surface. However, slots perform significantly better in the near discharge region. These data are expected to be very useful in grounding computational predictions of full coverage shaped-hole film cooling with elevated turbulence levels and acceleration. Lastly, infrared (IR) measurements were performed for the two lowest turbulence levels to document the spanwise variation in film cooling effectiveness and heat transfer.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2016

Automated detection of vessel lumen and stent struts in intravascular optical coherence tomography to evaluate stent apposition and neointimal coverage

Purpose: Intravascular optical coherence tomography (IV-OCT) is a high-resolution imaging method used to visualize the microstructure of arterial walls in vivo. IV-OCT enables the clinician to clearly observe and accurately measure stent apposition and neointimal coverage of coronary stents, which are associated with side effects such as in-stent thrombosis. In this study, the authors present an algorithm for quantifying stent apposition and neointimal coverage by automatically detecting lumen contours and stent struts in IV-OCT images. Methods: The algorithm utilizes OCT intensity images and their first and second gradient images along the axial direction to detect lumen contours and stent strut candidates. These stent strut candidates are classified into true and false stent struts based on their features, using an artificial neural network with one hidden layer and ten nodes. After segmentation, either the protrusion distance (PD) or neointimal thickness (NT) for each strut is measured automatically. In randomly selected image sets covering a large variety of clinical scenarios, the results of the algorithm were compared to those of manual segmentation by IV-OCT readers. Results: Stent strut detection showed a 96.5% positive predictive value and a 92.9% true positive rate. In addition, case-by-case validation also showed comparable accuracy for most cases. High correlation coefficients (R > 0.99) were observed for PD and NT between the algorithmic and the manual results, showing little bias (0.20 and 0.46 μm, respectively) and a narrow range of limits of agreement (36 and 54 μm, respectively). In addition, the algorithm worked well in various clinical scenarios and even in cases with a low level of stent malapposition and neointimal coverage. Conclusions: The presented automatic algorithm enables robust and fast detection of lumen contours and stent struts and provides quantitative measurements of PD and NT. In addition, the algorithm was validated using various clinical cases to demonstrate its reliability. Therefore, this technique can be effectively utilized for clinical trials on stent-related side effects, including in-stent thrombosis and in-stent restenosis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Exploring Sustainability in Scientific Software through Code Quality & Test Coverage Metrics

Context: Scientific open-source software (SciOSS) plays a foundational role in research and engineering, yet its long-term sustainability has often been overlooked and remains a significant concern. Objective: This study investigates the long-term sustainability of SciOSS through code and test quality metrics. Method: We analyze CASS Software Portfolio projects, classifying them by sustainability and comparing their code structure, test coverage, and links between code quality and testing across the dataset. Results: Sustainable projects show higher, more consistent test coverage and clearer code-test correlations, while unsustainable ones show weaker patterns. Overall, test coverage is low in scientific software, and high complexity and coupling reduce testability. Conclusion: In this study, we present a practical, data-driven approach for assessing sustainability in scientific software, offering a foundation for evaluating long-term software health and supporting future efforts in quality assurance and sustainability monitoring.

Md mushfiqur rahman, Sheikh [University of Tenness↗
DOE OSTI2014

A parametric study of rate of advance and area coverage rate performance of synthetic aperture radar.

The linear ground distance per unit time and ground area covered per unit time of producing synthetic aperture radar (SAR) imagery, termed rate of advance (ROA) and area coverage rate (ACR), are important metrics for platform and radar performance in surveillance applications. These metrics depend on many parameters of a SAR system such as wavelength, aircraft velocity, resolution, antenna beamwidth, imaging mode, and geometry. Often the effects of these parameters on rate of advance and area coverage rate are non-linear. This report addresses the impact of different parameter spaces as they relate to rate of advance and area coverage rate performance.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

ParaDyn Test Suite: Coverage Analysis

A summary and analysis of the ParaDyn source code covered by the ParaDyn Software Quality Assurance test suite is presented. The fraction of files, functions and blocks executed by the ParaDyn test suite on CPU-based architectures are 89%, 52% and 49%, respectively, as quantified by Intel’s Code Coverage Tool. When select GPU-related files are excluded, the code coverage tool shows that 89% of the files, 77% of the functions, and 56% of the code blocks are covered. It is generally considered that 70-80% coverage is a reasonable target. The primary features and general areas not currently covered by the ParaDyn test suite are identified for future inclusion in the test suite.

42 ENGINEERING↗
NASA NTRS1975

Quantization and symmetry in periodic coverage patterns with applications to earth observation

The general orbit-coverage problem in a simplified physical model is investigated by application of numerical approaches derived from basic number theory. A system of basic and general properties is defined by which idealized periodic coverage patterns may be characterized, classified, and delineated. The principal common features of these coverage patterns are their longitudinal quantization, determined by the revolution number R, and their overall symmetry.

King, J. C.↗
NASA NTRS1984

Origin of the coverage-dependent vibrational shift for O on Ni(100)

The p(2 x 2) and c(2 x 2) coverages of O on Ni(100) are studied with a cluster model. The p(2 x 2) coverge is modeled by the addition of a single O at a fourfold site. The c(2 x 2) is modeled by the explicit inclusion of four additional O atoms. Consistent with electron-energy-loss spectroscopy results, the O-Ni vibration is 85/cm lower for the c(2 x 2) cluster than for the p(2 x 2). The height of O above the surface is 11 pm smaller for the c(2 x 2) coverage. The nature of the O-to-Ni bonding is similar for both coverages.

Bauschlicher, C. W., Jr.↗
NASA NTRS1985

Origin of the difference of the coverage-dependent vibrational shift for S on Ni(100) and O on Ni(100)

The p(2 x 2) and c(2 x 2) coverages of S on Ni(100) are studied with a cluster model. Consistent with a recent lattice-dynamics study, the chemical contribution (rigid Ni lattice) to the coverage-dependent shift of the S vibrational energy is of opposite sign to that for O. Analysis of the cluster wave functions suggests that S becomes less negatively charged with coverage, while O becomes more ionic; however, this effect is small.

Bauschlicher, C. W., Jr.↗
NASA NTRS1986

Low-altitude coverage of ST radars

Clear air ST (stratosphere troposphere) radars are now widely used for atmospheric research and wind profiling. Most attention to date has been directed toward extending the altitude coverage as high as possible. It is also desirable to extend the coverage as low as possible. Any improvement in the low altitude coverage of existing wind profiling radars would be useful. The approximate lower limits of some existing ST radars are listed and what set these limits are briefly examined.

Ecklund, W. L.↗