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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) peak intensity normalization for complex mixture analyses

Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) is a preferred technique for analyzing complex organic mixtures. Currently, there is no consensus normalization approach, nor an objective method for selecting one, for quantitative analyses of FT-ICR-MS data. We investigate a method to evaluate and score the amount of bias various normalization approaches introduce into the data. We evaluate the ability of the Statistical Procedure for the Analysis of Normalization Strategies (SPANS) to guide selection of appropriate normalization approaches for two different FT-ICR-MS datasets. Further, we test the robustness of SPANS results to changes in SPANS parameter values and assess the impact of using various normalization approaches on downstream statistical analyses. The normalization approach identified by SPANS differed for the two datasets. Normalization methods impacted the statistical significance of peaks differently, underscoring the importance of carefully evaluating potential methods. More consistent SPANS scores resulted when at least 120 significant peaks are used, where larger sets of peaks were obtained by increasing the p-value threshold. Interestingly, we show that Total Sum Scaling and highest peak normalization, used in previous studies, underperformed relative to SPANS-recommended normalization approaches. While there is no single, best normalization method for all datasets, SPANS provides a mechanism to identify an appropriate normalization method for analyzing FT-ICR-MS data quantitatively. As a result, the number of peaks used in the background distributions of SPANS contributes more significantly to the reproducibility of results than the p-value thresholds used to obtain those peaks.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Impact of Lithium‐Free Borate Additives on the Cycle Life and Calendar Aging of Silicon‐Based Lithium‐Ion Batteries

Silicon-anode lithium-ion batteries (LIBs) suffer from limited cycle life and poor calendar life, constraining their large-scale commercialization. Integrating additives into electrolytes is a simple and cost-effective strategy to improve these aspects. The effects of lithium-free boron-based additives on cycling and calendar performance of high-loading Si-anode LIBs remain largely unexplored. In this work, the influence of five Li-free borate additives, each with distinct molecular structures and elemental compositions, is systematically investigated. All additives enhance cycle life to varying extents. Notably, the addition of 1 v/v% tri(2,2,2-trifluoroethyl) borate to the baseline electrolyte nearly doubles the cycle life at 50% state of health. This enhancement is attributed to three key factors. Specifically, borate additives 1) improve electrochemical activity, 2) act as anion receptors that interact with [PF6]- anions and carbonate solvents to reduce electrolyte decomposition, and 3) promote the formation of a stable and polymeric solid electrolyte interphase layer. Furthermore, these additives exhibited negligible impact in mitigating leakage current during a 180 h voltage-hold calendar-aging test, indicating their limited effect in calendar life. These findings provide insight into the role of Li-free borate additives in improving cycle life while addressing the knowledge gap regarding their influence on calendar aging.

Li, Defu↗
DOE OSTI2020

An experimental investigation of the effectiveness of Ar-CO 2 shielding gas mixture for the wire arc additive process

Wire arc additive manufacturing (AM) is the process by which a large, metallic structure is built layer-by-layer using a welding arc to melt a wire feedstock. A novel opportunity exists to alter the shielding gas composition to fabricate distinct geometrical features without altering the other AM parameters. In this paper, shielding gases with varied concentrations of Argon (Ar) and CO 2 was used to deposit three distinct geometric shapes (walls, infill, and overhang) using a wire-based additive manufacturing system utilizing the gas metal arc welding (GMAW) surface tension transfer (STT) process. Computer-aided design (CAD) models were sliced with a custom-built slicer, and the sliced algorithm was converted into optimal robotic toolpaths. A custom virtual instrument (VI) was built in LabVIEW to compare the temperature profiles on the surface during each deposition process. After each deposition, the geometric features were scanned, and the surface waviness value was evaluated. Tensile and Charpy impact coupons were extracted from the wall geometries in the longitudinal and transverse directions and tested. The results indicated that a higher CO 2 content produced higher melt pool temperatures to an extent, while lower contents of CO 2 resulted in a dimensionally accurate geometry. The data also indicated that the 2%/98% CO 2 /Ar blend produced scatter in tensile strength and the analysis of variance (ANOVA) shows significant difference. However, the intermediate range of CO 2 (5–10%) resulted in uniform tensile properties. Altogether, these results indicate that a 5%/95% CO 2 /Ar blend is the ideal shielding gas for lowering process temperatures and improving mechanical properties in wire arc additive manufacturing using the gas metal arc welding surface tension transfer process. Additionally, varying concentrations of Ar/CO 2 can be used within the same part in order to modify the local properties or process parameters such as strength, toughness, temperature, or dimensional features. This may improve overall manufacturing quality without sacrificing specific properties.

42 ENGINEERING↗
DOE OSTI2022

Predicting plant attractiveness to coccinellids with plant trait profiling, citizen science, and common garden surveys

Lady beetles are key predators in agricultural systems and their impact can be enhanced by plant resources. Facilitation of lady beetles is a potentially effective pest management strategy but a lack of data on which plant species attract and nurture them limits implementation. Here we investigate which plant species might optimize lady beetle impact by developing a profile of plant characteristics most likely to attract lady beetles and testing if the subset of “potentially preferred” plant families exhibiting those characteristics are significantly more attractive to lady beetles than other families. This testing encompassed a combination of observations submitted to a citizen science program, the Lost Ladybug Project, and two repeated site surveys. Traits reported to be most attractive to lady beetles included the presence of trichomes that provide protection from predation, nutritional resources such as nectar or prey, and visual or chemical cues associated with those traits. Significantly more lady beetles were observed on the three plant families which most often exhibit these traits, Apiaceae, Asteraceae, and Rosaceae, than on other families. Furthermore, strategies for incorporating plants from these families into production systems to attract lady beetles and limit pest damage are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Challenges in predicting protein-protein interactions of understudied viruses: Arenavirus-human interactions

Understanding protein-protein interactions (PPIs) between viruses and host organisms is crucial for uncovering infection mechanisms and identifying potential therapeutic targets. The ability to generalize PPI predictive models across understudied viruses presents a significant challenge. In this work, we use arenavirus-human PPIs to illustrate the difficulties associated with model generalization, which are compounded by a lack of both positive and negative data. We employ a Transfer Learning approach to investigate arenavirus-human PPIs by utilizing models trained on better-studied virus-human and human-human PPIs. Additionally, we curate and assess four types of negative sampling datasets to evaluate their impact on model performance. Despite the overall high accuracies (93–99 %) and AUPRC scores (0.8–0.9) appearing promising, further analysis indicates that these performance metrics can be misleading due to data leakage, data bias, and overfitting, especially concerning under-represented viral proteins. We reveal these gaps and assess the impact of data imbalance using standard k-fold cross-validation and Independent Blind Testing with a Balanced Dataset, resulting in a drop in accuracy below 50 %. We propose a viral protein-specific evaluation framework that categorizes viral proteins into majority and minority classes based on their representation in the dataset, enabling comparison of model performance across these groups using balanced accuracies. This framework offers a more robust evaluation of model generalizability, addressing biases inherent in standard evaluation techniques and paving the way for more reliable PPI prediction models for understudied viruses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Phase field modeling of discontinuous dynamic recrystallization in hot deformation of magnesium alloys

We have developed a quantitative phase field model of discontinuous dynamic recrystallization (PF-DDRX) for investigating grain structure evolution and its impact on mechanical response in magnesium alloy during hot deformation. A set of isothermal compression tests were conducted by Gleeble thermo-mechanical simulator and used to determine PF-DDRX model parameters such as critical stresses of recrystallization, activation energies of dislocation, grain boundaries and recrystallization grain nucleation. In the simulations, the experimentally measured average grain size and distribution were used to generate initial microstructures. The results show that the typical ‘necklace’ microstructures observed in DDRX forms at the earlier stage of recrystallization. The inhomogeneity of microstructures first increases rapidly and then decreases gradually and reaches a constant with the increase of dynamic recrystallization volume fraction. Both predicted grain structure and mechanical response are in good agreement with experimental results. This demonstrates that the model parameters determined by experimental data are reliable for the developed PF-DDRX model to predict the grain structure evolution and flow behavior of AZ80 magnesium alloy under hot deformation. This work presents a path to combine experiments and modeling to give quantitative prediction and minimize experimental cost.

magnesium alloy, Phase field method, dynamic recry↗
DOE OSTI2025

Controlled Enzyme Cargo Loading in Engineered Bacterial Microcompartment Shells

Bacterial microcompartments (BMCs) are nanometer-scale organelles with a protein-based shell that serve to colocalize and encapsulate metabolic enzymes. They may provide a range of benefits to improve pathway catalysis, including substrate channeling and selective permeability. Several groups are working toward using BMC shells as a platform for enhancing engineered metabolic pathways. The microcompartment shell of Haliangium ochraceum (HO) has emerged as a versatile and modular shell system that can be expressed and assembled outside its native host and with non-native cargo. Further, the HO shell has been modified to use the engineered protein conjugation system SpyCatcher–SpyTag for non-native cargo loading. Here, we used a model enzyme, triose phosphate isomerase (Tpi), to study non-native cargo loading into four HO shell variants and begin to understand maximal shell loading levels. We also measured activity of Tpi encapsulated in the HO shell variants and found that activity was determined by the amount of cargo loaded and was not strongly impacted by the predicted permeability of the shell variant to large molecules. All shell variants tested could be used to generate active, Tpi-loaded versions, but the simplest variants assembled most robustly. We propose that the simple variant is the most promising for continued development as a metabolic engineering platform.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Biocompatibility of NbTaTiVZr with Surface Modifications for Osteoblasts

Here, we report a potential biomedical material, NbTaTiVZr, and the impact of surface roughness on the osteoblast culture and later behavior based on in vitro tests of preosteoblasts. Cell activities such as adhesion, viability, and typical protein activity on NbTaTiVZr showed comparable results with that of commercially pure Ti (CP-Ti). In addition, NbTaTiVZr with a smooth surface exhibits better cell adhesion, viability, and typical protein activity which shows that surface modification can improve the biocompatibility of NbTaTiVZr. This supports the biological evidence and shows that NbTaTiVZr can potentially be evaluated as a biomedical material for clinical use.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

3D-Bioprinted Marine Bacteria for the Degradation of Polyhydroxybutyrate Bioplastics

The severe, long-lasting harm caused by plastic pollution to marine ecosystems and coastal economies has led to the development of biodegradable plastics; however, their limited decomposition in marine environments remains a challenge. Here, technologies are presented for creating 3D-bioprinted living materials as a proof of concept for bioplastic degradation, with specific use in marine environments. The approach developed here integrates the halotolerant bioplastic-degrading bacterium Bacillus sp. NRRL B- 14911 into alginate-based bio-ink to print an engineered living material (ELM) termed a “bio-sticker.” Quantification of bacteria viability reveals that bioprinted marine bacteria survive within biostickers for more than 3 weeks. The rate at which the biostickers degrade the bioplastic polyhydroxybutyrate (PHB) can be tuned by altering biosticker biomass concentration, bioplastic concentration, or incubation temperature. Biostickers that are transferred to a different PHB sample still retain high biodegradation activity, demonstrating their reusability. Strain sweep oscillatory tests demonstrate that the biostickers display predominantly viscoelastic behavior. Monotonic tensile tests indicate that the elastic modulus and the adhesion of the biostickers are not negatively impacted by bacteria growth or incubation temperature. This work paves the way for the development of ELMs to facilitate the inclusion of bioplastics within the blue economy, promoting the emergence of more sustainable and ecofriendly materials.

3D bioprinting↗
DOE OSTI2022

Lagrangian conditional statistics and flow topology in edge plasma turbulence

Lagrangian statistics and particle transport in edge plasma turbulence are investigated using the Hasegawa–Wakatani model and its modified version. The latter shows the emergence of pronounced zonal flows. Different values of the adiabaticity parameter are considered. The main goal is to characterize the role of coherent structures, i.e., vortices and zonal flows, and their impact on the Lagrangian statistics of particles. Computationally intensive long time simulations following ensembles of test particles over hundreds of eddy turnover times are considered in statistically stationary turbulent flows. The flow topology is characterized using the Lagrangian Okubo–Weiss criterion in order to split the flow into topologically different domains. In elliptic and hyperbolic regions, the probability density functions (PDFs) of the residence time have self-similar algebraic decaying tails. However, in the intermediate regions, the PDFs exhibit exponentially decaying tails. Topologically conditioned PDFs of the Lagrangian velocity, and acceleration and density fluctuations are likewise computed. The differences between the classical Hasegawa–Wakatani system and its modified version are assessed, and the role of zonal flows is highlighted. Here, the density flux spectrum, which characterizes the contributions of different length scales, is studied, and its inertial scaling is found to be in agreement with predictions based on dimensional arguments. Analyzing the angular change of particle tracers at different time scales, corresponding to coarse grained curvature, completes the study, and these multiscale geometric statistics quantify the directional properties of the particle motion in different flow regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Erosion of high-Z refractory coatings for helicon plasma source window

Proto-MPEX (Materials Plasma Exposure eXperiment), a linear plasma device (LPD), using a high power radio frequency (RF) (⩾100 kW, 13.56 MHz) helicon plasma source, has suffered RF sheath-induced window erosion. The sputtered impurities from the window surface transport toward the downstream target affecting plasma-material interaction studies. The rectified sheath voltage formed was high enough to cause window erosion by light ions due to its low-Z components (e.g. Si 3 N 4 and AlN). Hence, we are proposing impurity mitigation strategies, which involve the application of a Faraday screen to lower the rectified sheath voltage and the application of high-Z refractory coatings on the existing window plasma-facing surface. In this work, we report the erosion of two different coatings, i.e., tantalum oxide (Ta 2 O 5 ) and hafnium oxide (HfO 2 ) on a silicon nitride (Si 3 N 4 ) window material under conditions of low-energy deuterium (D) ion impact, well below the Ta 2 O 5 sputtering energy threshold (i.e. 250 eV). The test samples were RF-biased and exposed to a high D-ion fluence (∼10 26 m −2 ) in Plasma Interaction with Surface Component Experimental Station (PISCES-A) LPD. The experimentally measured sputtering yields of the high-Z refractory coatings below the sputtering energy threshold of Ta 2 O 5 indicate an increased erosion due to the plasma impurities, especially due to oxygen. Improving the vacuum level could reduce the oxygen impurities and increase the lifespan of the coated helicon window for plasma operation. Post-surface analysis indicates no preferential erosion of oxygen or enrichment of the high-Z surface component. This is likely due to an effective energy transfer from the impurity ion for sputtering of the high-Z component in the coating. With the reduced rectified sheath voltage at the window surface and improved vacuum conditions, the proposed high-Z refractory coatings offer a promising solution for reducing window erosion in future MPEX plasma operations at ORNL.

RF bias↗
DOE OSTI2021

The genetic architecture of leaf stable carbon isotope composition in Zea mays and the effect of transpiration efficiency on leaf elemental accumulation

With increased demand on freshwater resources for agriculture, it is imperative that more water-use efficient crops are developed. Leaf stable carbon isotope composition, δ 13 C, is a proxy for transpiration efficiency and a possible tool for breeders, but the underlying mechanisms effecting δ 13 C in C 4 plants are not known. It has been suggested that differences in specific leaf area (SLA), which potentially reflects variation in internal CO 2 diffusion, can impact leaf δ 13 C. Furthermore, although it is known that water movement is important for elemental uptake, it is not clear how manipulation of transpiration for increased water-use efficiency may impact nutrient accumulation. Here, we characterize the genetic architecture of leaf δ 13 C and test its relationship to SLA and the ionome in five populations of maize. Five significant QTL for leaf δ 13 C were identified, including novel QTL as well as some that were identified previously in maize kernels. One of the QTL regions contains an Erecta-like gene, the ortholog of which has been shown to regulate transpiration efficiency and leaf δ 13 C in Arabidopsis. QTL for δ 13 C were located in the same general chromosome region, but slightly shifted, when comparing data from two different years. Our data does not support a relationship between δ 13 C and SLA, and of the 19 elements analyzed, only a weak correlation between molybdenum and δ 13 C was detected. Together these data add to the genetic understanding of leaf δ 13 C in maize and suggest that improvements to plant water use may be possible without significantly influencing elemental homeostasis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Thermonuclear reaction rate of 29 Si(p,γ) 30 P

The thermonuclear rate of the 29 Si(p,γ) 30 P reaction impacts the 29 Si abundance in classical novae. A reliable reaction rate is essential for testing the nova paternity of presolar stardust grains. At present, the fact that no classical nova grains have been unambiguously identified in primitive meteorites among thousands of grains studied is puzzling, considering that classical novae are expected to be prolific producers of dust grains. We investigated the 29 Si + p reaction at center-of-mass energies of 200–420 keV, and present improved values for resonance energies, level excitation energies, resonance strengths, and branching ratios. One new resonance was found at a center-of-mass energy of 303 keV. For an expected resonance at 215 keV, an experimental upper limit could be determined for the strength. We evaluated the level structure near the proton threshold, and present new reaction rates based on all the available experimental information. Our new reaction rates have much reduced uncertainties compared with previous results at temperatures of T ≥ 140 MK, which are most important for classical nova nucleosynthesis. Furthermore, future experiments to improve the reaction rates at lower temperatures are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Echogenic Segmentation for Ultrasonic Measurements of Spatially Distributed Properties in Solids

An ultrasonic (US) pulse propagating between transducer-receiver responds cumulatively to distributed material properties it encounters, such as temperature distribution. Such convolution makes the unique reconstitution of distributions impossible short of applying tomographic techniques. However, spatial heterogeneity in material properties is readily revealed by segmenting the US propagation path with echogenic features (EF), producing a train of echoes delayed as a function of segmentally localized properties. Unfortunately, in low attenuating waveguides (WGs), primary and trailing echoes (TE) interfere, limiting the number, density, and placement of EFs we can use. We report the design guidelines for creating US-segmented WGs for measuring distributed properties, in which the impact of TEs is minimized or eliminated. Two waveguide designs using these principles have been tested in spatially distributed temperature measurements in high-temperature or restrictive environments.

Walton, Kenneth↗
DOE OSTI2020

A Step Towards Machine Learning-based Coherent Generator Grouping for Emergency Control Applications in Modern Power Grid

A dynamic neural network (NN) based multi-class classifier is proposed for improving online prediction of coherent generator groups (CGGs), following the occurrences of various contingencies in the power grid. This is motivated by the increasing availability of the measurements from phasor measurement units (PMUs) and the number of grouping schemes is limited. The proposed method consists of three steps. First, by performing offline simulations, a library of system dynamic responses characterized by post-contingency rotor angles and speeds of individual generators is obtained. To generate sufficient data, up to N-2 contingencies and the uncertain parameters associated with the power grid including type and location of disturbance and fault clearing times are modeled. Secondly, the training data-set is produced by generating labels for individual contingencies using a hierarchical clustering method based on rotor angle and speed data. Lastly, the dynamic NN models are trained for online applications such as emergency controls and controlled islanding. The proposed method is tested on the standard 16-generator 68-bus system to demonstrate its performance. Furthermore, the impact of the sample data lengths on the CGG numbers is evaluated. It is interesting to observe that the time domain stability behaviors can be determined by examining the changes in the CGG numbers.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

ANALYSIS OF SUITABLE METHODOLOGIES FOR COMPRESSOR MASS FLOW RATE CORRECTION TO OTHER SUPERHEAT LEVELS AND REFRIGERANTS

This paper investigates the impact of suction conditions and refrigerant on scroll compressor mass flow rate by using calorimeter tests from AHRI-11 and AHRI-21 reports, published by AHRI's Low-GWP Alternative Refrigerants Evaluation program. Two Copeland scroll compressors (20 and 51 cm3) have been analyzed including different suction conditions (SH = 11K, SH = 22K, Ti = 18ºC) and several refrigerants (R134a, R32, R410A, R404A, etc.). Previous studies have explored response surfaces for energy consumption and mass flow rate variables. This study aims to expand the analysis by identifying the optimal approach to extrapolate mass flow rate from specific suction conditions to others SH or suction temperature levels and refrigerants. The current compressor characterization standard relies on the 1981 Dabiri correlation to correct compressor mass flow rate with suction conditions. Thus, this study aims to assess the adequacy of this correction and explore alternative correction methods for improved results.

Marchante Avellaneda, Javier↗
DOE OSTI2020

Engineered Barrier System Research Activities at LBNL (FY2020 Progress Report)

The design of a radioactive waste repository typically involves a multi-barrier system, including the natural barrier system (NBS), i.e., the host rock and its surrounding subsurface environment, and an engineered barrier system (EBS). The EBS is to be constructed from the man-made, engineered materials placed within a repository. The repository includes the waste form, waste canisters, buffer materials, backfill, and seals. The most common buffer material for EBS is compacted bentonite, which features low permeability and high retardation of radionuclides. Extensive studies concerning the behavior of bentonite backfill in crystalline and argillite/shale geologic environments for nuclear waste disposal have been conducted by means of laboratory experiments, numerical modeling, and large-scale in situ tests in Underground Research Laboratories (URLs) in Switzerland, France, Belgium, and Japan. This report includes the results of LBNL’s research activities conducted according to the objectives and scope of the work packages “SF-20LB01030802 Engineered Barrier System R&D - LBNL” and “SF-20LB01030806 Engineered Barrier System International Collaborations - LBNL” of the Spent Fuel and Waste Science and Technology (SFWST) (formerly called Used Fuel Disposal) Campaign of the Department of Energy’s (DOE) Office of Nuclear Energy. LBNL research studies included laboratory scale tests and modeling of the evolution of the EBS bentonite and associated coupled processes, and impacts of high temperature on parameters and processes relevant to the performance of crystalline and argillite repositories, including the evaluation of the technical basis for applying the maximum allowable temperature. The results of these studies are being addressing the technical elements necessary to evaluate the EBS design concepts. Emphasis is on the study of thermal, mechanical, and chemical processes that influence the performance of EBS, and the development of modeling capability for reliable assessment of these processes, and ultimately supporting the development of the GDSA model with detailed coupled THMC process models.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Studies of Alternative Ventilation Configurations to Mitigate Airborne Exposure Risks in Office Spaces

The objective of this study was to evaluate the impact of alternative ventilation configurations on airflow patterns and potential exposure risks in office spaces. Two existing conference rooms at Sandia NM were modeled using Computational Fluid Dynamics (CFD) simulations to characterize airflow patterns and potential airborne exposure risks in well-mixed and once-through (through-flow) ventilation conditions. Multiple scenarios were studied to evaluate the impact of occupancy, Plexiglass barriers, and a modified-return airflow configuration. Experimental and visualization tests were also conducted to validate the well-mixed and through-flow models and findings. The simulations demonstrated that the modified-return airflow configuration that promoted through-flow conditions reduced pathogen concentrations within the space compared to the well-mixed airflow configuration; occupancy reduction only reduced the number of exposed individuals, and Plexiglass barriers had almost no effect. The experimentally measured air speeds at nine anemometer locations generally matched the simulated airflow velocities, and a fog-purge visualization test was also consistent with simulated results of plume movement and dissipation. The visualization tests demonstrated improvements in air change rate with the modified return, which promoted through-flow conditions, versus the original well-mixed ventilation configuration. The results of this study demonstrate that minor modifications to a space that promote through-flow conditions can improve air quality and reduce pathogen concentrations. Additional airflow modeling and testing of alternative occupied space configurations are recommended to further inform room designs that mitigate airborne exposure risks for occupants.

42 ENGINEERING↗