SEARCH · Search NASA
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
A combination of generalization in neural networks and fast data pipelines enables comprehensive sampling coverage and co-adsorption effects in heterogeneous catalyst models.
The stability, electronic, and optical properties of (6,5) single-walled carbon nanotubes (CNTs) functionalized with free-base tetraphenylporphyrin (TPP) molecules through π-stacking interactions are studied by ab-initio calculations. The stability and optical response of the CNT-TPP compounds for increasing CNT-surface coverage are investigated. Our results show that four TPP molecules forming a ring around the CNT is the most stable configuration, showing strong binding energies of about 2.5 eV/TPP. However, this binding energy can increase even more after additional molecules assemble side by side along the CNT, favoring the formation of a full single layer of TPP, as experimentally suggested. The strong π-π attractive forces induce molecular distortions that move the TPP higher-occupied molecular orbital levels inside the CNT bandgap, changing the optical response of the TPP molecules stacked on the CNT.
In this work, we study a surface reaction on Pd(111) crystals under ultra-high-vacuum conditions that can be modeled by two coupled reaction-diffusion equations. In the bistable regime, the reaction exhibits travelling fronts that can be observed experimentally using photo electron emission microscopy. The spatial profile of the fronts reveals a coverage-dependent diffusivity for one of the species. We propose a method to solve the nonlinear eigenvalue problem and compute the direction and the speed of the fronts based on a geometrical construction in phase-space. This method successfully captures the dependence of the speed on control parameters and diffusivities.
The growth front in the self-organizing and self-limiting epitaxy of ∼1 monolayer (ML)-thick InN wells on/in +c-GaN matrix by molecular beam epitaxy (MBE) has been studied in detail, with special attention given to the behavior and role of the N atoms. The growth temperatures of interest are above 600 °C, far higher than the typical upper critical temperature of 500 °C in MBE. It was confirmed that 2 ML-thick InN wells can be frozen/inserted in GaN matrix at 620 °C, but it was found that N atoms at the growth front tend to selectively re-evaporate more quickly than In atoms at temperatures higher than 650 °C. As a result, the effective thickness of inserted InN wells in the GaN matrix at 660–670 °C were basically 1 ML or sub-ML, even though they were capped by a GaN barrier at the time of 2 ML “In+N” coverage. Furthermore, it was found that the N atoms located below In atoms in the dynamic atomic layer epitaxy growth front had remarkably weaker bonding to the +c-GaN surface.
Self-assembly of tetracene on an anisotropic surface of Ag(110) has been investigated using scanning tunneling microscopy and low-energy electron diffraction. We observe multistage structural transformations of the self-assembled tetracene on Ag(110) as a function of molecular coverages, which are accompanied by the changes in molecular orientations. They are analyzed by a balance between multiple molecule-molecule and anisotropic substrate-molecule interactions.
Using a dedicated combination of the non-equilibrium Green function formalism and large-scale density functional theory calculations, we investigated how incomplete metal coverage influences two of the most important electrical properties of carbon nanotube (CNT)-based transistors: contact resistance and its scaling with contact length, and maximum current. These quantities have been derived from parameter-free simulations of atomic systems that are as close as possible to experimental geometries. Physical mechanisms that govern these dependences have been identified for various metals, representing different CNT-metal interaction strengths from chemisorption to physisorption. Our results pave the way for an application-oriented design of CNT-metal contacts.
In this paper, we report on design and technology improvements for a flowing liquid lithium (FLiLi) limiter inserted into auxiliary heated discharges in the experimental advanced superconducting tokamak device. In order to enhance Li coverage uniformity and erosion resistance, a new liquid Li distributor with homogenous channels was implemented. In addition, two independent electromagnetic pumps and a new horizontal capillary structure contributed to an improvement in the observed Li flow uniformity (from 30% in the previous FLiLi design to >80% in this FLiLi design). To improve limiter surface erosion resistance, hot isostatic press technology was applied, which improved the thermal contact between thin stainless steel protective layers covering the Cu heat sink. The thickness of the stainless steel layer was increased from 0.1 mm to 0.5 mm, which also helped macroscopic erosion resilience. Finally, despite the high auxiliary heating power up to 4.5 MW, no Li bursts were recorded from FLiLi, underscoring the improved performance of this new design.
Accurate diagnosis of areal density ($\textit{ρR}$) is critical for the inference of performance metrics in inertial confinement fusion implosions. One potential source of error in this diagnosis is the existence of low mode perturbations in the imploding target, which lead to asymmetries in the inference of the $\textit{ρR}$ from different lines of sight. Here, the error accrued as a result of limited coverage of the sphere due to a finite number of detectors is quantified, and the development of a forward scatter measurement from the OMEGA neutron time-of-flight detectors is motivated. In this work, a method by which the 1D-equivalent 4 π-averaged $\langleρR\rangle$ can be reconstructed, if accurate mode information can be diagnosed by other means, is validated.
We use a planetary albedo model to investigate variations in visible wavelength phase curves of exoplanets. Thermal and cloud properties for these exoplanets are derived using one-dimensional radiative-convective and cloud simulations. The presence of clouds on these exoplanets significantly alters their planetary albedo spectra. We confirm that non-uniform cloud coverage on the dayside of tidally locked exoplanets will manifest as changes to the magnitude and shift of the phase curve. In this work, we first investigate a test case of our model using a Jupiter-like planet, at temperatures consistent to 2.0 AU insolation from a solar type star, to consider the effect of H{sub 2}O clouds. We then extend our application of the model to the exoplanet Kepler-7b and consider the effect of varying cloud species, sedimentation efficiency, particle size, and cloud altitude. We show that, depending on the observational filter, the largest possible shift of the phase curve maximum will be ∼2°–10° for a Jupiter-like planet, and up to ∼30° (∼0.08 in fractional orbital phase) for hot-Jupiter exoplanets at visible wavelengths as a function of dayside cloud distribution with a uniformly averaged thermal profile. The models presented in this work can be adapted for a variety of planetary cases at visible wavelengths to include variations in planet–star separation, gravity, metallicity, and source-observer geometry. Finally, we tailor our model for comparison with, and confirmation of, the recent optical phase-curve observations of Kepler-7b with the Kepler space telescope. The average planetary albedo can vary between 0.1 and 0.6 for the 1300 cloud scenarios that were compared to the observations. Many of these cases cannot produce a high enough albedo to match the observations. We observe that smaller particle size and increasing cloud altitude have a strong effect on increasing albedo. In particular, we show that a set of models where Kepler-7b has roughly half of its dayside covered in small-particle clouds high in the atmosphere, made of bright minerals like MgSiO{sub 3} and Mg{sub 2}SiO{sub 4,} provide the best fits to the observed offset and magnitude of the phase-curve, whereas Fe clouds are found to be too dark to fit the observations.
This paper explores uncertainty quantification (UQ) methods in the context of Kolmogorov–Arnold Networks (KANs). We apply an ensemble approach to KANs to obtain a heuristic measure of UQ, enhancing interpretability and robustness in modeling complex functions. Building on this, we introduce Conformalized-KANs, which integrate conformal prediction, a distribution-free UQ technique, with KAN ensembles to generate calibrated prediction intervals with guaranteed coverage.} Extensive numerical experiments are conducted to evaluate the effectiveness of these methods, focusing particularly on the robustness and accuracy of the prediction intervals under various hyperparameter settings. We show that the conformal KAN predictions can be applied to recent extensions of KANs, including Finite Basis KANs (FBKANs) and multifideilty KANs (MFKANs). The results demonstrate the potential of our approaches to significantly improve the reliability and applicability of KANs in scientific machine learning.
Genomic data from contemporary and historical samples often need to be coupled for evolutionary reconstructions of multitaxon complexes. However, the genetic data recovered from historical samples may result only in ultra-low coverage whole-genome sequences (ulcWGS; <0.15× depth), leading to inaccurate evolutionary inferences given a preponderance of missing data. Using the Galapagos giant tortoise radiation as a study system (Chelonoidis spp., composed of 13 extant and four extinct lineages), we assembled a novel methodological pipeline that removes potential noise introduced by the missing data and enhances the evolutionary signal from ulcWGS samples. We leveraged existing tools for phylogenomic placement (EPA-ng), population genomic structure (smartsnp) and admixture (Admixfrog, NGSadmix) to demonstrate that the evolutionary history of samples can be uncovered with sequencing depths as low as 0.008–0.139×. Importantly, these approaches do not use genotype imputation of the ulcWGS samples, which would require extensive reference datasets. Our application to two cases of extinct lineages of Galapagos giant tortoises, with and without references from the same lineage, demonstrates the general value of the approach. We confirm where the extinct lineages from San Cristóbal and Santa Fe islands fit into the Galapagos giant tortoise radiation, and that these lineages were evolutionarily distinct entities.
Electronic structure plays a critical role in the kinetics of (photo)electrocatalytic reactions. X-ray and electron spectroscopies provide key determinants—electronic structure, surface adsorbate speciation and coverage quantification, valence state, coordination chemistry, etc.—of catalytic activity and selectivity. Here, we provide an introduction to the fundamental physical concepts, capabilities, and limitations of x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and electron energy-loss spectroscopy as well as provide discussions of (photo)electrocatalysis-relevant publications utilizing each of these techniques. Our objective is to provide those new to x-ray and electron spectroscopies with sufficient information to assess which techniques probe desired material parameters, while also providing experts in each of these spectroscopic fields a bridge to view the importance of these spectroscopies to (photo)electrocatalysis research.
Purpose: To investigate if pelvic nodal coverage for prostate patients undergoing intensity modulated radiotherapy (IMRT) can be predicted using mutual image information computed between planning and cone-beam CTs (CBCTs). Methods: Four patients with high-risk prostate adenocarcinoma were treated with IMRT on a Varian TrueBeam. Plans were designed such that 95% of the nodal planning target volume (PTV) received the prescription dose of 45 Gy (N=1) or 50.4 Gy (N=3). Weekly CBCTs (N=25) were acquired and the nodal clinical target volumes and organs at risk were contoured by a physician. The percent nodal volume receiving prescription dose was recorded as a ground truth. Using the recorded shifts performed by the radiation therapists at the time of image acquisition, CBCTs were aligned with the planning kVCT. Mutual image information (MI) was calculated between the CBCT and the aligned planning CT within the contour of the nodal PTV. Due to variable CBCT fields-of-view, CBCT images covering less than 90% of the nodal volume were excluded from the analysis, resulting in the removal of eight CBCTs. Results: A correlation coefficient of 0.40 was observed between the MI metric and the percent of the nodal target volume receiving the prescription dose. One patient's CBCTs had clear outliers from the rest of the patients. Upon further investigation, we discovered image artifacts that were present only in that patient's images. When those four images were excluded, the correlation improved to 0.81. Conclusion: This pilot study shows the potential of predicting pelvic nodal dosimetry by computing the mutual image information between planning CTs and patient setup CBCTs. Importantly, this technique does not involve manual or automatic contouring of the CBCT images. Additional patients and more robust exclusion criteria will help validate our findings.
Purpose: The superiority of a properly-administered combination of radiation therapy and hyperthermia over radiation alone in treatment of human cancers has been demonstrated in multiple studies examining radiobiology, local control, and survival. Unfortunately, hyperthermia is not yet a common modality in oncology practice, due in part to the technical difficulty of heating a deep-seated target volume to sufficient temperature. To address this problem, our group has invented a thermobrachytherapy (TB) seed based on a commonly-used low dose-rate permanent brachytherapy seed for implant in solid tumors. Instead of the tungsten radiographic marker of the standard seed, the TB seed contains one of a self-regulating ferromagnetic alloy. Placement of a patient implanted with such seeds in an oscillating magnetic field generates heat via induction of eddy currents. We present the results of studies of the capability of clinically-realistic TB seed arrangements to adequately heat defined target volumes. Methods: Seed distributions for several past LDR prostate permanent implant brachytherapy patients were reproduced in the finite element analysis software package COMSOL Multiphysics 4.4, with the difference that TB seeds were modelled, rather than the radiation-only seeds actually used for their treatments. The implant geometries were mainly of the modified peripheral loading type; a range of prostatic volumes and blood perfusion rates likely to be seen in a clinical setting were examined. Results: According to the simulations, when distributed to optimize radiation dose, TB seeds also produce sufficient heat to provide thermal coverage of the target given proper selection of the magnetic field strength. However, the thermal distributions may be improved by additional use of hyperthermia-only seeds. Conclusion: A dual-modality seed intended as an alternative to and using the same implantation apparatus and technique as the standard LDR permanent implant seed has been successfully evaluated for its ability to provide sufficient hyperthermia in clinically-realistic implants. This work was partially supported by the National Institutes of Health (NIH) STTR Grant No. R41 CA153631-01A1.
Purpose: To assess and compare the dosimetric impact of dynamic multileaf collimator (DMLC) tracking and gating as motion correction strategies to account for intrafraction motion during conventionally fractionated prostate radiotherapy. Methods: A dose reconstruction method was used to retrospectively assess the dose distributions delivered without motion correction during volumetric modulated arc therapy fractions for 20 fractions of five prostate cancer patients who received conventionally fractionated radiotherapy. These delivered dose distributions were compared with the dose distributions which would have been delivered had DMLC tracking or gating motion correction strategies been implemented. The delivered dose distributions were constructed by incorporating the observed prostate motion with the patient's original treatment plan to simulate the treatment delivery. The DMLC tracking dose distributions were constructed using the same dose reconstruction method with the addition of MLC positions from Linac log files obtained during DMLC tracking simulations with the observed prostate motions input to the DMLC tracking software. The gating dose distributions were constructed by altering the prostate motion to simulate the application of a gating threshold of 3 mm for 5 s. Results: The delivered dose distributions showed that dosimetric effects of intrafraction prostate motion could be substantial for some fractions, with an estimated dose decrease of more than 19% and 34% from the planned CTVD{sub 99%} and PTV D{sub 95%} values, respectively, for one fraction. Evaluation of dose distributions for DMLC tracking and gating deliveries showed that both interventions were effective in improving the CTV D{sub 99%} for all of the selected fractions to within 4% of planned value for all fractions. For the delivered dose distributions the difference in rectum V{sub 65%} for the individual fractions from planned ranged from −44% to 101% and for the bladder V{sub 65%} the range was −61% to 26% from planned. The application of tracking decreased the maximum rectum and bladder V{sub 65%} difference to 6% and 4%, respectively. Conclusions: For the first time, the dosimetric impact of DMLC tracking and gating to account for intrafraction motion during prostate radiotherapy has been assessed and compared with no motion correction. Without motion correction intrafraction prostate motion can result in a significant decrease in target dose coverage for a small number of individual fractions. This is unlikely to effect the overall treatment for most patients undergoing conventionally fractionated treatments. Both DMLC tracking and gating demonstrate dose distributions for all assessed fractions that are robust to intrafraction motion.
Purpose: The proximity to the skin surface of the PTV for the patients with skin disease could be a concern in terms of the PTV coverage and actual surface dose (SD). IMRT optimization algorithms increase the beam intensity close to the skin in order to compensate for lack of scattering material, leading to enhanced SD but potential hot spots. This study aims to investigate the effect of PTV proximity to the skin on planning and measured SD Methods: All measurements were done for 6 MV X-ray beam of Helical TomoTherapy. An anthropomorphic phantom was scanned in a CT simulator in a routine manner with thermoplastic mask immobilization. PTVs were created with varying distances to the skin of 0 mm -(PTV1), 1 mm- (PTV2), 2 mm-(PTV3) and 3 mm-(PTV4). Also, a 5 mm bolus was used with PTV1 (PTV5). All planning constraints were kept the same in all studies (hard constraint: 95% of the prescription dose covered 95% of the PTV). Gafchromic film (EBT3) was placed under the mask on the phantom surface, and the resulting dose was estimated using RIT software. Results: Optimizing the dose using different PTVs lead to average planned target doses of 10.8, 10.3, 10.2, 10.3 and 10.0 Gy, with maximum doses 12.2, 11.2, 11.1, 11.1 and 10.0 Gy for PTV1, PTV2, PTV3, PTV4 and PTV5, respectively. EBT3 measurements indicated a significant decrease of SD with skin distance by 12.7% (PTV1), 21.9% (PTV2), 24.8% (PTV3) and 28.4% (PTV4) comparing to prescription dose. Placement of a 5 mm bolus on the phantom surface resulted in a SD close to prescribed (+0.5%). Conclusion: This work provides a clear demonstration of the relationship between the skin dose and the PTV to the skin distance. The results indicate the necessity of a bolus even for TomoTherapy when high skin dose is required.
In this work, we explore the influence of binder coverage and chemistry on the interfacial properties of the textured Ni-rich cathode LiNi 0.6 Mn 0.2 Co 0.2 O 2 . We find that the formation of the cathode/electrolyte interphase (CEI) composition varies significantly for cathodes coated with either poly(vinylene fluoride) (PVDF), carboxymethyl cellulose (CMC), or lithium polyacrylate (LiPAA) after cycling to high upper cutoff voltages (4.5 V vs Li/Li). The PVDF-coated samples had a thinner CEI and twice the relative concentration of LiF and Li 2 CO 3 to Li x PO y F z species in the CEI compared to the uncoated sample. This correlated with significantly lower interfacial impedance (285 vs ~1700 Ohm-cm 2 ) and improved capacity retention between cycles of the PVDF-coated samples compared to the other binder compositions and the uncoated sample. CMC-coated samples performed worst, with a CEI comprised of greater amounts of Li x PO y F z . In addition, we find the choice of binder results in the selective protection or promotion of electrolyte reactions at the (104) surface of the 622 cathode. This suggests that the choice of binder can impact the surface chemistry and performance of high voltage cathodes and supports an avenue for interest in multifunctional binders for stabilizing the CEI.
Sampling networks rarely conform to spatial and temporal ideals, often comprised of network sampling points which are unevenly distributed and located in less than ideal locations due to access constraints, budget limitations, or political conflict. Quantifying the global, regional, and temporal representativeness of these networks by quantifying the coverage of network infrastructure highlights the capabilities and limitations of the data collected, facilitates upscaling and downscaling for modeling purposes, and improves the planning efforts for future infrastructure investment under current conditions and future modeled scenarios. The work presented here utilizes multivariate spatiotemporal clustering analysis and representativeness analysis for quantitative landscape characterization and assessment of the Fluxnet, RAINFOR, and ForestGEO networks. Results include ecoregions that highlight patterns of bioclimatic, topographic, and edaphic variables and quantitative representativeness maps of individual and combined networks.