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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spontaneously supersaturated nucleation strategy for high reproducible and efficient perovskite solar cells

High-quality perovskite films are predominantly prepared by anti-solvent assisted spin-coating method. How- ever, small device size and narrow operation window limit their applications in practical and scalable production. Here, a spontaneously supersaturated nucleation strategy is developed to fabricate high-quality perovskite films without any antisolvents. The rapid precipitation behavior of the precursor solutions could be triggered by the volatilization of methylamine ethanol at the initial film formation stage, forming uniform and compact intermediate phase films. Mirror-like large area (10 cm × 10 cm) methylammonium lead triiodide (MAPbI 3 ) perovskite films with micrometer-sized grains can be achieved by phase transition via annealing. The average power conversion efficiency (PCE) of 19.4% is achieved for 0.1 cm 2 perovskite solar cells (PSCs). The 1 cm 2 device shows a PCE of 17.57% and retains 96.8% after aging for 39 days in the air with a relative humidity of 5–30%. The perovskite module based on the perovskite films prepared by our strategy exhibits a PCE of 13.13%. Here, the perovskite film fabrication method developed in this work shows high reproducibility of the fabrication process due to the spontaneous nucleation process. Meanwhile, it also exhibits significant potential in the application of scalable solution processing deposition techniques toward the commercialization of PSCs.

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

Interpretable and flexible non-intrusive reduced-order models using reproducing kernel Hilbert spaces

This paper develops an interpretable, non-intrusive reduced-order modeling technique using regularized kernel interpolation. Existing non-intrusive approaches approximate the dynamics of a reduced-order model (ROM) by solving a data-driven least-squares regression problem for low-dimensional matrix operators. Our approach instead leverages regularized kernel interpolation, which yields an optimal approximation of the ROM dynamics from a user-defined reproducing kernel Hilbert space. We show that our kernel-based approach can produce interpretable ROMs whose structure mirrors full-order model structure by embedding judiciously chosen feature maps into the kernel. The approach is flexible and allows a combination of informed structure through feature maps and closure terms via more general nonlinear terms in the kernel. We also derive a computable a posteriori error bound that combines standard error estimates for intrusive projection-based ROMs and kernel interpolants. In conclusion, the approach is demonstrated in several numerical experiments that include comparisons to operator inference using both proper orthogonal decomposition and quadratic manifold dimension reduction.

Data-driven model reduction↗
DOE OSTI2023

Interlaboratory Study: Testing Reproducibility of Solid Biofuels Component Identification Using Reflected Light Microscopy

Considering global market trends and concerns about climate change and sustainability, increased biomass use for energy is expected to continue. As more diverse materials are being utilized to manufacture solid biomass fuels, it is critical to implement quality assessment methods to analyze these fuels thoroughly. One such method is reflected light microscopy (RLM), which has the potential to complement and enhance current standard testing, leading to improving fuel quality assessment and, ultimately, preventing avoidable air pollution. An interlaboratory study (ILS) was conducted to test the reproducibility of biomass fuels component identification using a reflected light microscopy technique. The exercise was conducted on thirty photomicrographs showing biomass and various undesired components (like plastics or mineral matter), which were purposely added (by the ILS organizers) to contaminate wood pellets and charcoal-based grilling fuels. Forty-six participants had various levels of difficulty identifying the marked components, and as a result, the percentage of correct answers ranged from 52.2 to 94.4%. Among the most difficult components to distinguish were petroleum products and inorganic matter. Various reasons led to the misidentification, including insufficient morphological descriptions of the components provided to participants, ambiguities of the nomenclature, limitations of the analytical and exercise method, and insufficient experience of the participants. Overall, the results indicate that RLM has the potential to enhance the quality assessment of biomass fuels. However, they also demonstrate that the petrographic classification used in this exercise requires further refinement before it can be standardized. While a new simplified classification of solid biomass fuels components was created as an outcome of this study, future research is necessary to refine the nomenclature, develop a microscopic morphological description of the components, and verify the accuracy of component identification with a follow-up ILS.

biomass↗
DOE OSTI2023

Reproducibility of calculations on Li species with correlation-consistent basis sets

Here we have found that two different basis set series, both labeled cc-pVxZ, are widely available and widely used for calculation on Li compounds such that calculations that should be the same are different, causing a reproducibility problem. Here we study the magnitude of the disagreement of these nominally-the-same basis sets for wave function and density functional calculations of Li clusters. We find deviations among the basis sets of as large as 22 millihartrees. In most cases one obtains lower energies with the noncanonical choices. Therefore, it is important to specify which version of the basis set is used for calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Interfractional Reproducibility in Pancreatic Position Based on Four-Dimensional Computed Tomography

Purpose: To assess the interfractional positional variation of the pancreas using four-dimensional computed tomography (4D-CT) and to determine the suitable phase of respiration for dose delivery methods to account for pancreatic tumor motion. Methods and Materials: Fifteen patients with pancreatic cancer were enrolled in this study. For each patient, 4D-CT scans were performed at CT simulation and three times during the course of treatment. Regions of interest were set to the intrapancreatic bile ducts as a surrogate for pancreatic position. The centroids of the regions of interest were calculated at end-inhalation and end-exhalation of the respiration phase. The ranges of respiratory motion and interfractional positional variation were evaluated in the left-right (LR), anterior-posterior (AP), and superior-inferior (SI) directions. Results: The medians of respiratory motion were 1.1 mm (range, 0.0-9.8 mm), 1.5 mm (range, 0.0-7.0 mm), and 5.0 mm (range, 0.0-12.5 mm) in the LR, AP, and SI directions, respectively. The means {+-} SDs of the interfractional positional variation at end-inhalation were 0.9 {+-} 5.1 mm (range, -9.2 to 15.6 mm), -1.9 {+-} 3.9 mm (range, -12.8 to 6.4 mm), and -1.3 {+-} 6.9 mm (range, -15.0 to 13.7 mm) and those at end-exhalation were 0.0 {+-} 3.1 mm (range, -7.0 to 5.3 mm), -1.2 {+-} 3.9 mm (range, -11.2 to 6.7 mm), and 0.1 {+-} 3.2 mm (range, -9.9 to 5.1 mm) in the LR, AP, and SI directions, respectively. The SDs of the interfractional positional variation in the LR and SI directions were significantly larger at end-inhalation than at end-exhalation (LR, p < 0.001; SI, p < 0.001). Conclusions: The ranges of respiratory motion during the course of treatment and the interfractional positional variation were not negligible. The interfractional positional reproducibility was higher at end-exhalation than at end-inhalation under free breathing.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

An Image-Guided Study of Setup Reproducibility of Postmastectomy Breast Cancer Patients Treated With Inverse-Planned Intensity Modulated Radiation Therapy

Purpose: To calculate planning target volume (PTV) margins for chest wall and regional nodal targets using daily orthogonal kilovolt (kV) imaging and to study residual setup error after kV alignment using volumetric cone-beam computed tomography (CBCT). Methods and Materials: Twenty-one postmastectomy patients were treated with intensity modulated radiation therapy with 7-mm PTV margins. Population-based PTV margins were calculated from translational shifts after daily kV positioning and/or weekly CBCT data for each of 8 patients, whose surgical clips were used as surrogates for target volumes. Errors from kV and CBCT data were mathematically combined to generate PTV margins for 3 simulated alignment workflows: (1) skin marks alone; (2) weekly kV imaging; and (3) daily kV imaging. Results: The kV data from 613 treatment fractions indicated that a 7-mm uniform margin would account for 95% of daily shifts if patients were positioned using only skin marks. Total setup errors incorporating both kV and CBCT data were larger than those from kV alone, yielding PTV expansions of 7 mm anterior–posterior, 9 mm left–right, and 9 mm superior–inferior. Required PTV margins after weekly kV imaging were similar in magnitude as alignment to skin marks, but rotational adjustments of patients were required in 32% ± 17% of treatments. These rotations would have remained uncorrected without the use of daily kV imaging. Despite the use of daily kV imaging, CBCT data taken at the treatment position indicate that an anisotropic PTV margin of 6 mm anterior–posterior, 4 mm left–right, and 8 mm superior–inferior must be retained to account for residual errors. Conclusions: Cone-beam CT provides additional information on 3-dimensional reproducibility of treatment setup for chest wall targets. Three-dimensional data indicate that a uniform 7-mm PTV margin is insufficient in the absence of daily IGRT. Interfraction movement is greater than suggested by 2-dimensional imaging, thus a margin of at least 4 to 8 mm must be retained despite the use of daily IGRT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

How Important Is a Reproducible Breath Hold for Deep Inspiration Breath Hold Breast Radiation Therapy?

Purpose: Deep inspiration breath hold (DIBH) for left-sided breast cancer has been shown to reduce heart dose. Surface imaging helps to ensure accurate breast positioning, but it does not guarantee a reproducible breath hold (BH) at DIBH treatments. We examine the effects of variable BH positions for DIBH treatments. Methods and Materials: Twenty-five patients who underwent free breathing (FB) and DIBH scans were reviewed. Four plans were created for each patient: FB, DIBH, FB-DIBH (the DIBH plans were copied to the FB images and recalculated, and image registration was based on breast tissue), and P-DIBH (a partial BH with the heart shifted midway between the FB and DIBH positions). The FB-DIBH plans give a “worst-case” scenario for surface imaging DIBH, where the breast is aligned by surface imaging but the patient is not holding their breath. Kolmogorov-Smirnov tests were used to compare the dose metrics. Results: The DIBH plans gave lower heart dose and comparable breast coverage versus FB in all cases. The FB-DIBH plans showed no significant difference versus FB plans for breast coverage, mean heart dose, or maximum heart dose (P≥.10). The mean heart dose differed between FB-DIBH and FB by <2 Gy for all cases, and the maximum heart dose differed by <2 Gy for 21 cases. The P-DIBH plans showed significantly lower mean heart dose than FB (P<.01). The mean heart doses for the P-DIBH plans were <FB for 22 cases, the maximum dose was <FB for 18 cases. Conclusions: A DIBH plan delivered to a FB patient setup with surface imaging will yield dosimetry similar to that of a plan created and delivered FB. A DIBH plan delivered with even a partial BH can give reduced heart dose compared with FB techniques.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2012

Reproducible Preparation of Au/TS-1 with High Reaction Rate for Gas Phase Epoxidation of Propylene

A refined and reliable synthesis procedure for Au/TS-1(Si/Ti molar ratio {approx}100) with high reaction rate for the direct gas phase epoxidation of propylene has been developed by studying the effects of pH of the gold slurry solution, mixing time, and preparation temperature for deposition precipitation (DP) of Au on TS-1 supports. Au/TS-1 catalysts prepared at optimal DP conditions (pH {approx} 7.3, mixing for 9.5 h, room temperature) showed an average PO rate {approx} 160 g{sub PO} h{sup -1} kg{sub Cat}{sup -1} at 200 C at 1 atm. A reproducibility better than {+-}10% was demonstrated by nine independent samples prepared at the same conditions. These are the highest rates yet reported at 200 C. No visible gold particles were observed by the HRTEM analysis in the fresh Au/TS-1 with gold loading up to {approx}0.1 wt%, indicating that the gold species were smaller than 1 nm. Additionally, the rate per gram of Au and the catalyst stability increased as the Au loading decreased, giving a maximum value of 500 g{sub PO} h{sup -1} g{sub Au}{sup -1}, and Si/Ti molar ratios of {approx}100 gave the highest rates.

42 ENGINEERING↗
DOE OSTI2016

An analytical solution of the solution-diffusion-electromigration equations reproduces trends in ion rejections during nanofiltration of mixed electrolytes

Here, this paper develops an analytical solution to the equations governing the solution-diffusion-electromigration transport of the ions from two salts that contain a common ion. The analytical expressions, which rely on constant ion permeances, readily enable simple spreadsheet computations of the permeate ion concentrations in nanofiltration (NF). Despite the model simplicity, calculations of ion rejections as a function of transmembrane volume fluxes, feed-solution compositions, and permeance values reproduce experimental trends, with ion permeances as the only adjustable parameters. For example, with solutions containing dissolved MA and M 2 B, when the membrane permeance to B 2– is much lower than the permeances to A – and M + , plots of A – rejection versus transmembrane volume flux show the negative minimum that is often characteristic of NF. Moreover, B 2– rejection increases with increasing MA in the feed solution, reflecting a decreasing electric field in the membrane. The analytical solution also enables spreadsheet computations of electric fields in membrane separation layers and effectively models experimental data for intrinsic rejections as a function of transmembrane volume flow. Interestingly, the model suggests that with sufficiently high permeances of A – (relative to M + ), at certain feed compositions the A – /B 2– selectivity may increase without bound as a function of volume flow. Otherwise, this selectivity does not vary greatly with feed composition and quickly reaches a limit as the volume flow increases. Despite the simplifying approximation of constant ion permeances, using only a few adjustable parameters this model readily reveals trends in NF ion rejections and may help to identify the desired ion permeances or solution compositions for specific separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

The binding free energy between a ligand and its target protein is an essential quantity to know at all stages of the drug discovery pipeline. Assessing this value computationally can offer insight into where efforts should be focused in the pursuit of effective therapeutics to treat a myriad of diseases. In this work, we examine the computation of alchemical relative binding free energies with an eye for assessing reproducibility across popular molecular dynamics packages and free energy estimators. The focus of this work is on 54 ligand transformations from a diverse set of protein targets: MCL1, PTP1B, TYK2, CDK2, and thrombin. These targets are studied with three popular molecular dynamics packages: OpenMM, NAMD2, and NAMD3 alpha. Trajectories collected with these packages are used to compare relative binding free energies calculated with thermodynamic integration and free energy perturbation methods. The resulting binding free energies show good agreement between molecular dynamics packages with an average mean unsigned error between them of 0.50 kcal/mol. The correlation between packages is very good, with the lowest Spearman’s, Pearson’s and Kendall’s tau correlation coefficients being 0.92, 0.91, and 0.76, respectively. Agreement between thermodynamic integration and free energy perturbation is shown to be very good when using ensemble averaging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding?

Ensemble docking in drug discovery or chemical biology uses dynamical simulations of target proteins to generate binding site conformations for docking campaigns. We demonstrate that 600 ns molecular dynamics simulations of four G-protein-coupled receptors in their membrane environments generate ensembles of protein configurations that, collectively, are selected by 70–99% of the known ligands of these proteins. Thus, the process of ligand recognition by conformational selection can be reproduced by combining molecular dynamics and docking calculations. Clustering of the molecular dynamics trajectories, however, does not necessarily identify the protein conformations that are most often selected by the ligands.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Overcoming Variability: A Reproducible Approach to SERS Detection of Nanodiamonds

Detonation nanodiamonds (DNDs) are formed at specific pressures and temperatures during explosions. Different explosives produce varied yields of DNDs within their detonation soot, with Composition B producing the highest yield. Raman spectroscopy (RS) is often used for the characterization of sp 2 - and sp 3 -hybridized carbon allotropes in carbonaceous materials because of distinct disorder and graphitic bands. Bulk diamond also gives a distinct Raman peak at 1332 cm –1 . Furthermore, as bulk diamond decreases in size to nanometer-sized species, the peak red-shifts and broadens, becoming increasingly difficult to detect with RS using visible excitations. Therefore, surface-enhanced Raman spectroscopy (SERS) was used to enhance the diamond peak of DNDs, enabling better detection and faster examination of DNDs within detonation soot. Previous literature of the SERS of DNDs delivered inconsistent results in spectral signatures and SERS substrates. Herein, refining of the methodology for the acquisition of SERS spectra of DNDs was achieved. Before any SERS experiments, the DNDs were first characterized with normal Raman (NR) and scanning electron microscopy. Two routes for SERS enhancement were evaluated: colloidal noble metal nanoparticles and evaporated silver films. Silver films produced the best signal enhancement of DNDs with the best signal-to-noise and peak enhancements observed at 20–30 nm thick silver films at 5% (∼300 μW) laser power. Consistent, reproducible SERS spectra were acquired of small aggregates of DNDs down to ∼500 nm. NR and SERS mapping analysis of DNDs before and after evaporation of silver films revealed the improvements in the detection capabilities of SERS compared with NR.

Carbon↗
DOE OSTI2016

Reproducibility of Differential Proteomic Technologies in CPTAC Fractionated Xenografts

The NCI Clinical Proteomic Tumor Analysis Consortium (CPTAC) employed a pair of reference xenograft proteomes for initial platform validation and ongoing quality control of its data collection for The Cancer Genome Atlas (TCGA) tumors. These two xenografts, representing basal and luminal-B human breast cancer, were fractionated and analyzed on six mass spectrometers in a total of 46 replicates divided between iTRAQ and label-free technologies, spanning a total of 1095 LC-MS/MS experiments. These data represent a unique opportunity to evaluate the stability of proteomic differentiation by mass spectrometry over many months of time for individual instruments or across instruments running dissimilar workflows. We evaluated iTRAQ reporter ions, label-free spectral counts, and label-free extracted ion chromatograms as strategies for data interpretation. From these assessments we found that differential genes from a single replicate were confirmed by other replicates on the same instrument from 61-93% of the time. When comparing across different instruments and quantitative technologies, differential genes were reproduced by other data sets from 67-99% of the time. Projecting gene differences to biological pathways and networks increased the similarities. These overlaps send an encouraging message about the maturity of technologies for proteomic differentiation.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2012

Reproducing Natural Spider Silks' Copolymer Behavior in Synthetic Silk Mimics

Dragline silk from orb-weaving spiders is a copolymer of two large proteins, major ampullate spidroin 1 (MaSp1) and 2 (MaSp2). The ratio of these proteins is known to have a large variation across different species of orb-weaving spiders. NMR results from gland material of two different species of spiders, N. clavipes and A. aurantia, indicates that MaSp1 proteins are more easily formed into β-sheet nanostructures, while MaSp2 proteins form random coil and helical structures. To test if this behavior of natural silk proteins could be reproduced by recombinantly produced spider silk mimic protein, recombinant MaSp1/MaSp2 mixed fibers as well as chimeric silk fibers from MaSp1 and MaSp2 sequences in a single protein were produced based on the variable ratio and conserved motifs of MaSp1 and MaSp2 in native silk fiber. Mechanical properties, solid-state NMR, and XRD results of tested synthetic fibers indicate the differing roles of MaSp1 and MaSp2 in the fiber and verify the importance of postspin stretching treatment in helping the fiber to form the proper spatial structure.

An, Bo↗
DOE OSTI2018

Do CMIP5 Models Reproduce Observed Low‐Frequency North Atlantic Jet Variability?

Abstract The magnitude of observed multidecadal variations in the North Atlantic Oscillation (NAO) in winter is at the upper end of the range simulated by climate models and a clear explanation for this remains elusive. Recent research shows that observed multidecadal winter NAO variability is more strongly associated with North Atlantic (NA) jet strength than latitude, thus motivating a comprehensive comparison of NA jet and NAO variability across the Coupled Model Intercomparison Project Phase 5 (CMIP5) models. Our results show that the observed peak in multidecadal jet strength variability is even more unusual than NAO variability when compared to the model‐simulated range across 133 historical CMIP5 simulations. Some CMIP5 models appear capable of reproducing the observed low‐frequency peak in jet strength, but there are too few simulations of each model to clearly identify which. It is also found that an observed strong multidecadal correlation between jet strength and NAO since the mid‐nineteenth century may be specific to this period.

Bracegirdle, Thomas J.↗
DOE OSTI2025

Comparative Evaluation of the Ability of the MYNN‐EDMF PBL Scheme in WRF Model to Reproduce Near Surface Wind Speed Over Different Topographical Types

Abstract This study systematically evaluates the performance of the Mellor‐Yamada‐Nakanishi‐Niino‐Eddy‐Diffusion‐Mass‐Flux planetary boundary layer (PBL) scheme within the Weather Research and Forecasting (WRF) model in simulating near‐surface wind speeds across various topographies in New York State (NYS). Simulated wind speeds are compared with in‐situ measurements from 22 surface sites, grouped into six topographic categories: continental plain (CT), lakeside (LS), river valley (RV), Long Island (LI), Block Island (BI), and offshore ocean (OO). A quantitative evaluation based on Relative Euclidean Distance shows that wind speeds at the OO site are the most accurately reproduced, followed by those at LI sites, while the model performs less accurately for the remaining topographic groups. Wind speeds over CT sites tend to be overestimated by approximately 1 m/s, although their diurnal variability (DV) is well captured. In contrast, the model underestimates wind DV at LS, RV, LI, and BI sites, with the largest biases occurring at LI and BI, resulting in underestimated daytime wind speed and/or overestimated nighttime wind speed. The OO winds exhibit minimal diurnal variation, accurately captured by our WRF model. The surface wind diurnal variation is closely linked to PBL development. Among the indicators of PBL development, surface potential temperature biases most strongly correlate with wind speed biases. Our WRF model faces challenges in capturing the distinctions between winds influenced by local circulations and those over continental plains, and the significantly stronger winds at OO compared to BI. Potential causes for these biases are discussed, offering pathways for improving surface wind simulations in future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Design-driven optimization of low-cost reagent formulations for reproducible and high-yielding cell-free gene expression

Access to recombinant proteins is vital in basic science and biotechnology research. Cell-free gene expression systems provide one approach to address this need, but widespread utilization remains limited by the cost, complexity, and inconsistency of current platforms. To address these limitations, we carry out a multi-dimensional definitive screening design to reduce the number of reagent components and remove costly secondary energy substrates. From 1,231 different reagent formulations, we discover a simple and reproducible system based on 12 components. The optimized reagent formulation can produce 2.4 ± 0.3 g/L of protein product at the 15-µL scale (~$\$60$/gprotein) and 3.7 ± 0.2 g/L (~$\$39$/gprotein) at the 4-mL scale with oxygen supplementation. This provides an average 95% reduction in cost over previous cell-free reagent formulations. We further show that the optimized reagent formulation can produce nucleoside triphosphates from nitrogenous bases and ribose and that it is robust to failure across batches of cell lysates, users/locations, and in the synthesis of more than 20 different proteins. For example, we demonstrate the production of fifteen therapeutically relevant products, including full-length aglycosylated monoclonal antibodies. We anticipate that our optimized reagent formulation will democratize the use of cell-free systems for protein manufacturing and synthetic biology applications.

Biologics↗
DOE OSTI2021

Accelerated, scalable and reproducible AI-driven gravitational wave detection

The development of reusable artificial intelligence (AI) models for wider use and rigorous validation by the community promises to unlock new opportunities in multi-messenger astrophysics. Here we develop a workflow that connects the Data and Learning Hub for Science, a repository for publishing AI models, with the Hardware-Accelerated Learning (HAL) cluster, using funcX as a universal distributed computing service. Using this workflow, an ensemble of four openly available AI models can be run on HAL to process an entire month's worth (August 2017) of advanced Laser Interferometer Gravitational-Wave Observatory data in just seven minutes, identifying all four binary black hole mergers previously identified in this dataset and reporting no misclassifications. This approach combines advances in AI, distributed computing and scientific data infrastructure to open new pathways to conduct reproducible, accelerated, data-driven discovery. By combining a repository for artificial intelligence models and a supercomputing cluster, an entire month's worth of advanced LIGO data is analysed in just 7 min, finding all binary black hole mergers previously identified in this dataset and reporting no misclassifications.

79 ASTRONOMY AND ASTROPHYSICS↗