Search NASA⌕ Search

SEARCH · Search NASA

Results for “Generalized Method of Cells”

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.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Use of Longitudinal Serum Analysis and Machine Learning to Develop a Classifier for Cancer Early Detection

Early detection of solid tumors through a simple screening process, such as the proteomic analysis of biofluids, has the potential to significantly alter the management and outcomes of cancers. The application of advanced targeted proteomics measurements and data analysis strategies to uniformly collected serum or plasma samples would enable longitudinal studies of cancer risk, progression, and response to therapy that have the potential to significantly reduce cancer burden in general. In this article, we describe a generalizable workflow combining robust, multiplexed targeted proteomics measurements applied to longitudinal samples from the Department of Defense Serum Repository with a Random Forest machine learning method for developing and initially evaluating the performance of candidate biomarker panels for early detection of cancers. The effectiveness of this approach was demonstrated in a cohort of 175 head and neck squamous cell carcinoma patients. The outlined protocols include methods for sample preparation, instrument analysis, and data analysis and interpretation using this workflow.

Longitudinal analysis, machine learning, cancer, e↗
DOE OSTI2023

Tuning Alkaline Anion Exchange Membranes through Crosslinking: A Review of Synthetic Strategies and Property Relationships

Alkaline anion exchange membranes (AAEMs) are an enabling component for next-generation electrochemical devices, including alkaline fuel cells, water and CO2 electrolyzers, and flow batteries. While commercial systems, notably fuel cells, have traditionally relied on proton-exchange membranes, hydroxide-ion conducting AAEMs hold promise as a method to reduce cost-per-device by enabling the use of non-platinum group electrodes and cell components. AAEMs have undergone significant material development over the past two decades; however, challenges remain in the areas of durability, water management, high temperature performance, and selectivity. In this review, we survey crosslinking as a tool capable of tuning AAEM properties. While crosslinking implementations vary, they generally result in reduced water uptake and increased transport selectivity and alkaline stability. We survey synthetic methodologies for incorporating crosslinks during AAEM fabrication and highlight necessary precautions for each approach.

08 HYDROGEN↗
DOE OSTI2023

Acceleration Factors for Combined‐Accelerated Stress Testing of Photovoltaic Modules

Combined‐accelerated stress testing (C‐AST) is developed to establish the durability of photovoltaic (PV) products, including for degradation modes that are not a priori known or examined in standardized tests. C‐AST aims to comprehensively represent the sample, stress factors, and their combinations using levels at the statistical tails of the natural environment. Acceleration factors for relevant climate sequences within the C‐AST cycle with respect to the Florida USA climate are estimated for selected degradation mechanisms. It is found that for degradation of the outer backsheet polymer layer, the acceleration factor of the tropical climate sequence (the longest of the climate sequences) is f ( T , G ) = 17.3 with ultraviolet photodegradation; for polyethylene terephthalate hydrolysis (backsheets), f ( T , RH ) = 426; for electrochemical corrosion (PV cell), f ( I ) = 14.1; and for PbSn solder fatigue f (Δ T , r ( T )) = 17.3. Here, T is the module temperature, G is the broadband spectrum irradiance on the plane of array of the module, RH is the relative humidity on the module surface, I is the leakage current through the module packaging, and r ( T ), the number of temperature reversals. The methods discussed herein are generally applicable for evaluating acceleration factors in other accelerated test methods.

14 SOLAR ENERGY↗
DOE OSTI2020

Enzyme activities predicted by metabolite concentrations and solvent capacity in the cell

Experimental measurements or computational model predictions of the post-translational regulation of enzymes needed in a metabolic pathway is a difficult problem. Consequently, regulation is mostly known only for well-studied reactions of central metabolism in various model organisms. In this study, we use two approaches to predict enzyme regulation policies and investigate the hypothesis that regulation is driven by the need to maintain the solvent capacity in the cell. The first predictive method uses a statistical thermodynamics and metabolic control theory framework while the second method is performed using a hybrid optimization–reinforcement learning approach. Efficient regulation schemes were learned from experimental data that either agree with theoretical calculations or result in a higher cell fitness using maximum useful work as a metric. As previously hypothesized, regulation is herein shown to control the concentrations of both immediate and downstream product concentrations at physiological levels. Model predictions provide the following two novel general principles: (1) the regulation itself causes the reactions to be much further from equilibrium instead of the common assumption that highly non-equilibrium reactions are the targets for regulation; and (2) the minimal regulation needed to maintain metabolite levels at physiological concentrations maximizes the free energy dissipation rate instead of preserving a specific energy charge. The resulting energy dissipation rate is an emergent property of regulation which may be represented by a high value of the adenylate energy charge. In addition, the predictions demonstrate that the amount of regulation needed can be minimized if it is applied at the beginning or branch point of a pathway, in agreement with common notions. The approach is demonstrated for three pathways in the central metabolism of E. coli (gluconeogenesis, glycolysis-tricarboxylic acid (TCA) and pentose phosphate-TCA) that each require different regulation schemes. It is shown quantitatively that hexokinase, glucose 6-phosphate dehydrogenase and glyceraldehyde phosphate dehydrogenase, all branch points of pathways, play the largest roles in regulating central metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Large deformation and brittle failure calculated using the dual-domain material point method

The dual domain material point (DDMP) method is explored as a candidate to be implemented in a general purpose code to perform simulations of materials with complex geometry that undergo large history-dependent deformation and failure. To test its candidacy, we study its mesh convergence, its sensitivity to mesh orientation, and its ability to handle softening and failure of a material. Simulations of large deformation and simulations of mechanical failure are performed using both DDMP and the material point method (MPM). When cell-crossing of material points is not an issue and when there are a sufficient number of material points in each computation cell, the numerical error decreases with the square of the cell size as expected for both MPM and DDMP. DDMP has reduced error compared with MPM when there are many instances of material points crossing cell boundaries due to the continuous nature of the modified gradient of the shape functions. Simulations of a specimen under tension are also performed where the background mesh is aligned and misaligned with the tension direction. MPM displays a significant mesh-dependent stress field, DDMP shows negligible mesh dependency. Despite a mesh orientation-dependent stress field from MPM, the critical tension and failure mode from both MPM and DDMP calculations have negligible mesh dependency when using a non-local failure model. If only the failure mode is important (i.e., local stresses are unimportant), MPM with a non-local failure model is a suitable method for modeling failure with small deformations. However, if local stresses are also important or if there are large deformations with many cell-crossings before failure, DDMP should be the method that is used. A needed improvement for DDMP is identified from our numerical simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Decorating chromatin for enhanced genome editing using CRISPR-Cas9

CRISPR-associated (Cas) enzymes have revolutionized biology by enabling RNA-guided genome editing. Homology-directed repair (HDR) in the presence of donor templates is currently the most versatile method to introduce precise edits following CRISPR-Cas-induced double-stranded DNA cuts, but HDR efficiency is generally low relative to end-joining pathways that lead to insertions and deletions (indels). We tested the hypothesis that HDR could be increased using a Cas9 construct fused to PRDM9, a chromatin remodeling factor that deposits histone methylations H3K36me3 and H3K4me3 to mediate homologous recombination in human cells. Our results show that the fusion protein contacts chromatin specifically at the Cas9 cut site in the genome to increase the observed HDR efficiency by threefold and HDR:indel ratio by fivefold compared with that induced by unmodified Cas9. HDR enhancement occurred in multiple cell lines with no increase in off-target genome editing. These findings underscore the importance of chromatin features for the balance between DNA repair mechanisms during CRISPR-Cas genome editing and provide a strategy to increase HDR efficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Application of the Solute-Solvent EMF Cell to Measure Activity of NiF 2 in Molten FLiNaK

Electromotive force (emf) measurements made using a combination of solute- and solvent-based electrodes were used to determine the activity of NiF 2 in molten FLiNaK eutectic at 823 K across a concentration range of x NiF2 = 5.2 × 10 –4 –1.0 × 10 –2 . The solute emf values were measured using electrodes consisting of Ni wires immersed in FLiNaK with dissolved NiF 2 contained in graphite crucibles. The measured emf values were then converted to the FLiNaK Eutectic Potassium Electrode (FEKE) potential and used to quantify the activity of dissolved NiF 2 . This quantification was based upon comparative measurements of a reference solvent electrode consisting of a K-Bi alloy immersed in pure FLiNaK contained in a boron nitride crucible and a solute electrode. Short cell lives were characteristic of the measurements due to the corrosive nature of the fluoride salts. Quantifying the activity of NiF 2 will improve the utility of Ni 2+ /Ni reference electrodes in molten fluoride salts, which are notoriously difficult electrolytes to work with because of their reactivity. In conclusion, this work demonstrates the general nature of the solute-solvent approach as a repeatable, easily employed method for measuring the activity values of electroactive species in a variety of molten salts to improve understanding of the electroactive species behavior in these systems.

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

Ultrasonic Characterization of Ethylene Vinyl Acetate (EVA) Crosslinking for Quality Assurance and Lamination Process Control (US-Xlink)

Module makers strive to cut lamination processing times to enhance production throughput and reduce costs. If overdone, this might lead to poor EVA quality due to incomplete EVA crosslinking and a large concentration of potentially harmful reactants. Those deficiencies are frequently missed during production quality testing as initially their impact on power output is small. Additionally, the crosslinking agent is frequently inhomogeneously dispersed across the EVA foils such that local destructive characterization procedures such as differential scanning calorimetry (DSC), Soxhlet extraction, swelling methods, or mechanical tests provide only a limited amount of information. However, these defects and inhomogeneities can become considerably more important during field operation, dramatically reducing long-term power yield, and increasing LCOE. Examples of typical long-term module degradation modes relating to poor lamination process conditions include cell breakage, corrosion of the metallization, delamination, and local quality deficiencies. To provide reliable material characterization in a manufacturing setting, we devised a non-destructive technology that uses ultrasound to evaluate the quality of interface adhesion and the degree of crosslinking. As a calibration reference, DSC measurements were employed. Although the potential of ultrasonic approaches for this purpose has already been noted, those previous methods were generally limited to local qualitative measurements. Furthermore, variations in EVA thickness and temperature had a substantial impact on them. The solution we propose solves these limitations by employing ultrasonic absorption rather than relying solely on sound velocity data.

14 SOLAR ENERGY↗
DOE OSTI2024

Enhanced Ferromagnetism in Atomically Thin Oxides Achieved by Interfacial Reconstruction

Discoveries of ferromagnetic materials with ultrathin thickness are of great importance for both fundamental science and technological applications. Transition metal oxides (TMOs) provide promising candidates in the context of next‐generation spintronics, despite the severe decay of ferromagnetism as the thickness reduces to the nanometer regime. Here, in this work, an efficient strategy to eliminate the magnetic dead layer in atomically thin oxides is presented, by using the epitaxial interface of 3 d and 5 d oxide monolayers that reconciles both strong exchange interaction and large uniaxial magnetic anisotropy. Combining multiple experimental methods, a ferromagnetic transition in an ultrathin oxide heterostructure comprised of only one La 0.2 Sr 0.8 MnO 3 monolayer sandwiched by SrIrO 3 monolayer (total thickness of three unit‐cells) is unambiguously demonstrated. Remarkably, a largely enhanced saturation magnetization (2 µ B Mn −1 ) and Curie temperature (80 K) are observed for the single manganite monolayer, as compared to previously reported ferromagnetic monolayer oxides. The results demonstrate a general strategy for creating robust ferromagnetism in ultrathin TMOs, potentially enabling novel oxide spin‐orbitronic devices.

2D ferromagnetism↗
DOE OSTI2025

Nonlinear programming optimization of a single-stack electrodialysis desalination system for cost efficiency

Electrodialysis (ED) presents a competitive method for desalinating brackish waters. In this work, we perform cost optimization of a single-stack ED system across a range of feed salinities and water recoveries while optimizing operating voltage, number of cell pairs, and cell length. The results of our optimization show that the levelized cost of water (LCOW) increases with an increase in feed salinity. The outcomes of our optimization show that cost-optimal design generally increases cell length while decreasing cell pair number and operating voltage with an increase in salinity. These trends are nonlinear, with the number of cell pairs and applied voltage exhibiting local maxima when operating at low salinity and high recovery. We discuss the underlying mechanism for cell length becoming a leveraging design parameter by inspecting the length-dependent profiles of key electrochemical properties of the ED cell. Finally, we present how increasing performance metrics and decreasing costs impact LCOW, demonstrating that innovations that decrease counter-current diffusion have resulted in the highest decrease of LCOW.

42 ENGINEERING↗
DOE OSTI2022

Methods—Kintsugi Imaging of Battery Electrodes: Distinguishing Pores from the Carbon Binder Domain using Pt Deposition

The mesostructure of porous electrodes used in lithium-ion batteries strongly influences cell performance. Accurate imaging of the distribution of phases in these electrodes would allow this relationship to be better understood through simulation. However, imaging the nanoscale features in these components is challenging. While scanning electron microscopy is able to achieve the required resolution, it has well established difficulties imaging porous media. This is because the flat imaging planes prepared using focused ion beam milling will intersect with the pores, which makes the images hard to interpret as the inside walls of the pores are observed. It is common to infiltrate porous media with resin prior to imaging to help resolve this issue, but both the nanoscale porosity and the chemical similarity of the resins to the battery materials undermine the utility of this approach for most electrodes. In this study, a technique is demonstrated which uses in situ infiltration of platinum to fill the pores and thus enhance their contrast during imaging. Reminiscent of the Japanese art of repairing cracked ceramics with precious metals, this technique is referred to as the kintsugi method. The images resulting from applying this technique to a conventional porous cathode are presented and then segmented using a multi-channel convolutional method. We show that while some cracks in active material particles were empty, others appear to be filled (perhaps with the carbon binder phase), which will have implications for the rate performance of the cell. Energy dispersive X-ray spectroscopy was used to validate the distribution of phases resulting from image analysis, which also suggested a graded distribution of the binder relative to the carbon additive. The equipment required to use the kintsugi method is commonly available in major research facilities and so we hope that this method will be rapidly adopted to improve the imaging of electrode materials and porous media in general.

25 ENERGY STORAGE↗
DOE OSTI2022

Statistical uncertainty of fission matrix eigenvalues using perturbation theory

Eigenvalue search of high dominance ratio systems may be slow to converge. The fission matrix element is defined by its element (FM){sub ij}, which are the probability for a neutron born in cell i to create a fission in cell j for a spatial mesh of n{sub i}*n{sub j} elements. Fission matrices are used in Monte Carlo criticality simulations to enhance computing speed, but also to find higher order eigenvalues. However, few studies have been made on the link between statistical uncertainties of fission matrix elements and eigenvalues uncertainties. Thus, dominance ratio statistical uncertainties remain unknown. This paper uses a new generalized perturbation theory (GPT) method to estimate sensitivities of eigenvalues to fission matrix elements and then to calculate dominance ratio uncertainties.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

VERA Enhancements for Cross Section Shielding and Geometry Capabilities

Two tasks were undertaken in FY22 that focus on VERA enhancements. The first task involved improvements to the new cross section shielding capability that was added to VERA in FY21. This cell-based capability solves the slowing down problem for each pin cell using Dancoff factors calculated from the whole-core problem. The Dancoff factors are determined for each subgroup level for important sets of materials such as fuel rods, control rods, fuel rods loaded with gad, etc. The cross-section shielding is then performed for each cell using a 1D cylindrical collision probabilities (CP) calculation to obtain the equivalence cross sections required for the core transport calculations. The advantage of this method over the whole-core subgroup calculations is efficiency, since far fewer sweeps of the entire core are required.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

In operando, non-invasive state-of-charge monitoring for redox flow batteries

This document describes techniques and systems for in operando, non-invasive SOC monitoring of redox flow batteries. The described techniques and systems allow for accurate, inexpensive, portable, and real-time methods to measure the SOC of redox flow batteries. System operators can monitor the SOC by measuring an acoustic attenuation coefficient of the electrolyte in the redox flow battery. The acoustic attenuation coefficient is measured using an ultrasonic transducer attached to a probing cell, which is connected to an electrolyte flow of a redox flow battery. The acoustic attenuation coefficient provides an accurate, real-time SOC measurement that is generally insensitive to varying operational temperatures of the electrolyte solution.

25 ENERGY STORAGE↗
DOE OSTI2024

Unveiling the Role of Surface Ir-Oxo Species in O 2 Evolution at IrO 2 Electrocatalysts via Embedded Cluster Multireference Calculations

Understanding the mechanisms driving the oxygen evolution reaction (OER) on iridium oxide (IrO 2 )-based catalysts is essential to improving their performance and enabling an actual scale-up of water-splitting photoelectrochemical cells. The mechanistic pathways at IrO 2 interfaces have been extensively investigated computationally using density functional theory (DFT), which predicts a high-energy barrier for the last step of the OER of molecular oxygen detachment and release from the catalyst surface. Nevertheless, surface O 2 over- and under-binding results by standard generalized gradient approximation and hybrid density functionals, respectively, call for further analysis of this crucial step via multireference methods. Aiming at unveiling the nature of such a barrier, we hereby address the formation of O 2 from the most-stable IrO 2 (110) surface with both periodic DFT and an electrostatic embedded cluster approach at the n-electron valence-state perturbation theory. With this multireference approach, we find a value for the aforementioned energy barrier that is much closer to experimental indications than DFT ones. Here, an in-depth analysis of the involved molecular orbitals suggests that the origin of this barrier is related to the breaking of a π interaction between O 2 and Ir surface atom and to a significant additional O 2 interaction with adjacent electrophilic Ir-oxo species, which is present under experimental operating conditions. Besides shedding light on the mechanism of the OER on IrO 2 , these findings point out the importance of multireference methods for dissecting complex reactions at electrocatalytic interfaces and pave the route for further investigations with effective embedding approaches.

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

X-ray fluorescence microscopy methods for biological tissues

Abstract Synchrotron-based X-ray fluorescence microscopy is a flexible tool for identifying the distribution of trace elements in biological specimens across a broad range of sample sizes. The technique is not particularly limited by sample type and can be performed on ancient fossils, fixed or fresh tissue specimens, and in some cases even live tissue and live cells can be studied. The technique can also be expanded to provide chemical specificity to elemental maps, either at individual points of interest in a map or across a large field of view. While virtually any sample type can be characterized with X-ray fluorescence microscopy, common biological sample preparation methods (often borrowed from other fields, such as histology) can lead to unforeseen pitfalls, resulting in altered element distributions and concentrations. A general overview of sample preparation and data-acquisition methods for X-ray fluorescence microscopy is presented, along with outlining the general approach for applying this technique to a new field of investigation for prospective new users. Considerations for improving data acquisition and quality are reviewed as well as the effects of sample preparation, with a particular focus on soft tissues. The effects of common sample pretreatment steps as well as the underlying factors that govern which, and to what extent, specific elements are likely to be altered are reviewed along with common artifacts observed in X-ray fluorescence microscopy data.

Pushie, M. Jake (ORCID:0000000174945427)↗
DOE OSTI2021

Apolipoprotein nanodiscs with telodendrimer

The present invention provides a nanodisc with a membrane scaffold protein. The nanodisc includes a membrane scaffold protein, a telodendrimer and a lipid. The membrane scaffold protein can be apolipoprotein. The telodendrimer has the general formula PEG-L-D-(R)n, wherein D is a dendritic polymer; L is a bond or a linker linked to the focal point group of the dendritic polymer; each PEG is a polyethylene glycol) polymer; each R is and end group of the dendritic polymer, or and end group with a covalently bound hydrophobic group, hydrophilic group, amphiphilic compound, or drug; and subscript n is an integer from 2 to 20. Cell free methods of making the nanodiscs are also provided.

Luo, Juntao↗