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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The physiochemical alteration of flax fibers structuring components after different scouring and bleaching treatments

Scouring and bleaching are essential steps in flax yarn production; however, in many cases, these treatments have relatively low selectivity on non-cellulosic polysaccharides (NCPs) and lignin. Herein, the specific chemical properties of flax fibers through a variety of scouring and/or bleaching procedures are reviewed to understand their correlations with the mechanical and morphological characteristics. The hydrolysis behaviors of hemicellulose and lignin are different from those of cellulose during chlorine-alkali-oxygen (Cl-AO), enzyme-alkali-oxygen (EAO), and alkali-oxygen (AO) treatments, while the structural hemicellulose polysaccharides fractions were not affected by acid pretreatment followed by alkali scouring (AA) treatment. It was found that the unbleached AA treatment improved scouring efficiency to the greatest extent by decreasing 73.3 % of hemicellulose content and 59.8 % of lignin content compared to the untreated flax fibers and obtained the highest tensile strength (6.58 cN/dtex) and elongation (3.73 %). Delignification was more crucial on fiber tenacity and fineness than hemicellulose removal (R 2 = 0.71, 0.79 vs R 2 = 0.46, 0.61). Within the hemicellulose fractions, a corresponding beneficial relationship between the xylan (XYL) composition and flax fiber properties is presented. The correlation of GM and GGM contents in hemicellulose with flax fiber length was significant with R 2 value 0.97 and 0.99, respectively. This work provides insight into the hydrolysis behavior of hemicellulose and a basis for developing scouring and/or bleaching models that can predict fiber properties.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

A high-order finite difference method for moving immersed domain boundaries and material interfaces

Here, we present a high-order sharp treatment of immersed moving domain boundaries and material interfaces, and apply it to the advection-diffusion equation in two and three dimensions. The spatial discretization combines dimension-split finite difference schemes with an immersed boundary treatment based on a weighted least-squares reconstruction of the solution, providing stable discretizations with up to sixth order accuracy for diffusion terms and third order accuracy for advection terms. The temporal discretization relies on a novel strategy for maintaining high-order temporal accuracy in problems with moving boundaries that minimizes implementation complexity and allows arbitrary explicit or diagonally-implicit Runge-Kutta schemes. The approach is broadly compatible with popular PDE-specialized Runge-Kutta time integrators, including low-storage, strong stability preserving, and diagonally implicit schemes. Through numerical experiments we demonstrate that the full discretization maintains high-order spatial and temporal accuracy in the presence of complex 3D geometries and for a range of boundary conditions, including Dirichlet, Neumann, and flux conditions with large jumps in coefficients.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Machine learning models for estimating contamination across different curbside collection strategies

Contaminated recyclables, which are frequently discarded as waste, pose a significant challenge to the implementation of a circular economy. These contaminated recyclables impede the circulation of resources, resulting in higher processing costs at material recovery facilities (MRFs). Over the past few decades, machine learning (ML) models such as linear regression (LR), support vector machine (SVM), and random forest (RF) have evolved to provide new methods for predicting inbound contamination rates in addition to traditional statistical models. In this study, we applied ML models to predict inbound contamination rates using demographic features from 15 counties in the U.S. with different curbside collection strategies. In general, we found that ML models outperformed linear mixed models. Specifically, SVM models had the highest performance (R 2 = 0.75; mean absolute error (MAE) = 0.06), which may be due to their ability to model nonlinear relationships between features and inbound contamination rates. Further, the key predictor was population, with poverty rate being positively correlated and median age negatively correlated with inbound contamination rates. To improve the management of contamination and enhance the implementation of a circular economy, better models are needed to understand and estimate inbound contamination rates as well as identify critical factors in the present and future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Evaluating three evapotranspiration estimates from model of different complexity over China using the ILAMB benchmarking system

The land surface models range in complexity of terrestrial evapotranspiration, yet it is unknown how model complexity translates to accuracy of modeled evapotranspiration estimates. Here, we use the International Land Model Benchmarking system to assess ET estimates from three models of varying complexity driven by the same forcing datasets: an earth system model, a terrestrial biosphere model, and a stand-alone ET model. The performance assessment includes both temporal and spatial evaluation, and different plant functional types across China. Our results indicate that the most complex model, an earth system model, performed best against the benchmarking datasets and metrics. Terrestrial biosphere model performed best in simulating inter-annual variability of ET, while earth system model performed best in simulating the seasonal cycle. The more complex models (earth system model and terrestrial biosphere model) perform better in forest, shrub and crop ecosystems, while the simpler model (stand-alone ET model) perform better in grass ecosystems. Our study demonstrates the impact of model complexity on ET estimates and highlights directions for future ET model improvements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Can artificial intelligence and data-driven machine learning models match or even replace process-driven hydrologic models for streamflow simulation?: A case study of four watersheds with different hydro-climatic regions across the CONUS

With recent developments in computational techniques, Data-driven Machine Learning Models (DMLs) have shown great potential in simulating streamflow and capturing the rainfall-runoff relationship in given watersheds, which are traditionally fulfilled by Process-based Hydrologic Models (PHMs). There are debates on whether the DMLs can outperform and possibly replace the classical PHMs for streamflow simulation and river forecasting, but no clear conclusions have been made. This study aims to investigate whether the newer DMLs have any potential in further improving the simulation accuracy of classical PHMs, and vice versa. To do this, we compared a few popular PHMs and DMLs over four watersheds across the Continental US (CONUS) that are associated with different input, climate, and regional conditions. A total of five hydrologic models were chosen, including (1) two classical lumped models, i.e., the Sacramento Soil Moisture Accounting (SAC-SMA) and Xinanjiang (XAJ); (2) one modern distributed model, termed Coupled Routing and Excess Storage (CREST); (3) and two DMLs including an Artificial Neural Networks (ANN) and a deep learning model, termed Long Short Term Memory (LSTM). Our results demonstrated that the DMLs still significantly biased when using the baseline input scenario with the PHMs. However, the DMLs fed with delayed input scenarios had great potential and can reach high simulation accuracy. The DMLs, especially the ANN, outperformed other employed models under the rainfall-runoff relationship in which rainfall dominantly drives. Furthermore, the DMLs also showed better performance in the high-flow regime, while the PHMs had a better performance for the low-flow regime, implying both PHMs and DMLs have their own merits and are worthy of joint development. In general, our study indicated a great potential of using DMLs to simulate streamflow, but further studies are still needed to verify the transferability and scalability of DMLs in large-scale experiments, such as the Distributed Model Intercomparison Projects 1&2 conducted by National Weather Services but to compare modern DMLs and PHMs.

58 GEOSCIENCES↗
DOE OSTI2021

In-situ ion irradiation study of alloy 709 stainless steels with different processing histories

Alloy 709 stainless steel (A709 SS) has gained an increased interest in nuclear applications due to its advanced properties at high temperatures over the widely used Type 316 SS. However, how this alloy behaves under irradiation with concurrent environmental factors, such as mechanical deformation and/or thermal annealing, has not been studied. In this work, we used in-situ ion irradiation inside a transmission electron microscope (TEM) to investigate the effects of irradiation on the microstructures of A709 SS samples with different prior processing histories, including as-received, annealed, and creep-deformed. It was found that, compared to room temperature irradiation, 600 degrees C irradiation led to larger dislocation loop sizes and lower loop densities. Furthermore, with 600 degrees C irradiation, the creep-deformed sample, which had the highest precipitate density and the highest dislocation density, had the smallest loop size and the lowest loop density compared to others. This observation has been rationalized with quantitative evaluation of the sink strength factors in each sample. This study shows that in-service deformation can significantly affect the irradiation performance in structural materials at reactor operating conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In situ self-ion (Fe + ) irradiation of ODS-FeCrAl alloy fuel cladding materials with different Cr contents: The early stages of Cr-rich α’ phase precipitation

Oxide-dispersion-strengthened FeCrAl (ODS-FeCrAl) alloys are candidate accident-tolerant fuel cladding materials for light water reactors because they demonstrate satisfactory resistance to materials degradation effects such as high-temperature oxidation, radiation-induced swelling, and creep. Their perspective deployment to market is challenged, however, by their inherent susceptibility to irradiation embrittlement caused by the precipitation of the brittle Cr-rich α’ phase at relatively low temperatures (≤475 °C). This work used in situ self-ion irradiation (150 keV Fe + ) in a transmission electron microscope to elucidate the early stages of Cr-rich α’ phase precipitation in three candidate ODS-FeCrAl alloy fuel cladding materials with different Cr contents (10, 12, and 20 wt.%) and microstructures. The early stages of the process resulting in the precipitation of the Cr-rich α’ phase in these three ODS-FeCrAl alloys under Fe + irradiation were investigated at room temperature and 300 °C up to total fluences of 1.7 × 10 15 ions·cm -2 (2 dpa) and 3.4 × 10 15 ions·cm -2 (4 dpa), using three damage dose rates (5 × 10 –5 , 3.3 × 10 –4 , and 2 × 10 –3 dpa·s -1 ). Post-irradiation examination via scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy and electron energy loss spectroscopy suggested that the precipitation of the Cr-rich α’ phase might be promoted by the phase separation of the alloy matrix into Cr-rich and Fe-rich regions. Interestingly, oxygen impurities segregated preferentially in the Cr-rich regions, possibly promoting the radiation-assisted formation of the Cr-rich α’ phase. α’ phase precipitation was more pronounced at room temperature when compared to 300 °C, and it was clearly promoted by the progressive increase in the Cr content of the ODS-FeCrAl alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Understanding of three different polyvinylpyrrolidone (PVP) based battery binders blends on graphene surfaces from first principles via DFT simulations

Binders play a crucial role in binding electrodes, current collectors, and conductive agents during battery manufacturing. The selection of the binders and their blends considerably affect various properties such as mechanical durability, adhesion performance, ionic/electronic conductivities, and solid electrolyte interface stability for lithium-ion batteries. In this work, polyvinylidene di-fluoride (PVDF), polyacrylic acid (PAA), polyvinylpyrrolidone (PVP), and lithiated polyacrylic acid (Li-PAA) were selected as the model binders, and their blends were studied on graphene surfaces. Further, among them, PVDF is hardly soluble in water unlike the other binders, so in practice, the blend of PVP:PVDF is not thought to be a proper combination. However, the PVP:PVDF binder has also been included because the purpose of this work is to calculate several electronic properties such as binding energies, intermolecular interaction energies, bond critical points, electron density, and the Laplacian of electron density at critical bonding regions of all these blends at the molecular level via density functional theory (DFT) simulations in order to evaluate and compare how is the interaction strength and bonding type of three different lithium-ion batteries (LIBs) binder blends on graphene surfaces. Most stable binder pairs and their binding mechanisms on graphene surfaces were studied. The delocalization of lithium in Li-PAA was studied with the presence of water.

25 ENERGY STORAGE↗
DOE OSTI2021

Strain rate effects on the mechanical behavior of porous titanium with different pore sizes

High strain-rate (up to 6600 s –1 ) and quasi-static compression tests are conducted on a powder-sintered porous titanium with different pore sizes (mean: 30 μm and 120 μm). In situ X-ray imaging is implemented to characterize the pores-scale deformation dynamics. The yield strength as a function of strain rate exhibits two stages of rate sensitivity, and the transition occurs at 1600 s –1 . X-ray images show that pore compaction and strain localizations occur preferentially at pores oriented perpendicular to the loading direction under quasi-static loading, but become more random under high strain-rate loading as a result of higher driving force and plastic deformation nucleation rate. Here, the more homogeneous nucleation of plastic deformation contributes to the increased rate sensitivity beyond 1600 s –1 . At the same strain rate, the yield strength of porous Ti as well as strain field homogeneity decreases significantly with increasing pore size. The small pore spacing in fine-pored Ti reduces the degree of stress concentrations around pores. Therefore, the higher stress concentrations in coarse-pored Ti lead to an earlier yield of matrix around pores and thus a lower bulk yield strength.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis and Characterization of Lignin-grafted-poly(ε-caprolactone) from Different Biomass Sources

Modification of lignin with poly(ε-caprolactone) is a promising approach to valorize industrial low-value lignins and to advance the bioeconomy. We have synthesized lignin grafted poly(ε-caprolactone) (lignin-g-PCL) copolymers via ring-opening polymerization of ε-caprolactone with different types of lignins of varying botanical sources (G-type pine lignin, S/G-type poplar lignin, and C-type Vanilla seeds lignin) and lignin extraction methods (Kraft and ethanol organosolv pulping). The lignin-g-PCL copolymer showed remarkably improved compatibility and dispersion in acetone, chloroform, and toluene in comparison to non-modified lignins. The structure and thermal properties of the lignin-g-PCL were investigated using Fourier-transform infrared spectroscopy (FTIR), 31 P nuclear magnetic resonance (NMR), 2D heteronuclear single quantum correlation (HSQC) NMR, gel permeation chromatography (GPC), and differential scanning calorimetry (DSC). Furthermore, we have found that all the technical lignins were reactive to the copolymerization reaction regardless of their plant source and isolation methods. The molecular weights of the synthesized lignin-g-PCL copolymers were positively correlated with the content of aliphatic lignin hydroxyls, suggesting that the copolymerization reaction tends to occur preferentially at the aliphatic hydroxyls rather than the phenolic hydroxyls of lignin. Thermal analyses of the lignin-g-PCL copolymers were studied, and in general, a reduction of melting temperature and crystallinity percentage in comparison to the neat PCL was observed. However, the thermal behavior of lignin-g-PCL copolymers varied depending on the lignin feedstocks employed in the copolymerization reaction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Differences in the response of two light guide technologies and two readout technologies after an exchange of liquid argon in the dewar

In this investigation the response to the scintillation light generated by through-going cosmic muons in liquid argon (LAr) was measured by two light guide technologies and two readout technologies after five weeks of running in the TallBo dewar at Fermilab. The response was remeasured after the dewar was drained of LAr, refilled, and then run again for an additional four weeks. After the dewar was refilled, there was clear evidence that the scintillation signal had dropped significantly. The two light guide technologies were developed at Indiana University and MIT/Fermilab. The two readout technologies were boards that passively or actively ganged 12 Hamamatsu MPPCs. Two possible explanations were identified for the degraded signal: the response of the two light guide technologies degraded due to damage caused by thermal cycling, and/or unknown differences in the trace residual Xe contamination in the fills of LAr led to the observed drop in scintillation light. Neither absorption nor quenching by N 2 , O 2 , and H 2 O contamination can account for the degradation. Neither the individual Hamamatsu MPPCs nor the passive/active ganging boards appear to have been affected by the thermal cycling. The path length distributions of the cosmics traversing the dewar appear quite similar in both event samples.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Comparative assessment of different aluminum alloys for neutron beam window applications

The choice of an aluminum alloy window along a neutron beam requires careful consideration depending on the requirements of the instrument end station. The windows should generally be thin to minimize loss of neutrons from the beam due to scattering and absorption but still thick enough to be structurally sound for safety requirements. Further, the microstructure of the material is dependent on the alloy and the preparation method and may introduce scattering artifacts or smearing of the instrument resolution that are not desirable. In this manuscript, SANS and total cross section measurements of several different aluminum alloys will be presented and compared in order to provide some useful insight to engineers working on future neutron instrument design.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Grain subdivision and structural modifications by high-energy heavy ions in UO 2 with different initial grain size

Irradiation with 84 MeV Xe ions at peak fluence above 7 × 10 17 ions/cm 2 has been carried out on two UO 2 samples with different initial grain sizes at 300 °C and 500 °C. Characterization of both grain structure and bubble morphology has been performed using transmission electron microscopy, image analysis and precession electron diffraction. The bubble size in the large-grained sample was smaller than that in the standard-grain sample, confirming fission gas precipitation resistance in the former. The ion irradiation in the high electronic energy deposition range has caused formation of a large density of dislocations which resulted in grain polygonization for the sample with standard grain size, which was observed in multiple lamellas extracted next to each other at peak dose. The sample with large grains showed inconsistent behavior. In one case, dislocation pile-up occurred, but no sub-grain formation was observed. An adjacent location showed sub-grain formation, even if to less extent compared to the standard grain-size sample. Furthermore, these findings suggest a limited polygonization resistance in large-grained UO 2 compared to standard-grain UO 2 . Recrystallization of both sample surfaces was present, leaving unclear if this is a surface effect or a consequence of the highest energy deposition rate in this area.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Optical properties of differing nanolayered structures of divalent europium doped barium fluoride thin films synthesized by pulsed laser deposition

Optically-active thin films are employed in a variety of applications, such as LEDs and photovoltaics, due to their ability to act as up- or down-photon energy converters. Their performance depends critically on their composition and structure; thus, the use of novel synthesis techniques that allow for their control at the nanoscale level can result in improved efficiency and practicality. Here, layered thin films consisting of Eu 2+ - doped BaF 2 nanocrystalline layers separated by amorphous Al 2 O 3 were synthesized via sequential pulsed laser deposition using three separate targets for the different components; this synthesis technique provides precise control of layer thickness at the nanoscale along with dopant distribution within the film. Cross-sectional transmission electron microscopy analysis verified the desired nano-layering. Post-deposition heat treatments in a nitrogen atmosphere resulted in samples exhibiting steady emission with a broad peak ranging from 400 to 600 nm and a shoulder at 410 nm. The CIE 1931 chromaticity coordinates are x = 0.26-0.29 and y = 0.32-0.35 and vary as a function of the sample configuration. Because the chromaticity coordinates are close to those of a pure white light (x = 0.33, y = 0.33), these films demonstrate advantageous properties for applications with UV-pumped white light LEDs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

More is definitely different: the zebrafish as witness: Comment on ”Structure and function in artificial, zebrafish and human neural networks” by Peng Ji et al.

We report half a century ago, in his foundation paper More is different, Anderson stated the relevance of including multiple scales of interaction, instead of trying to reduce everything to fundamental principles. By doing so, one may witness phenomena that were not expected by looking at each individual components separately. This idea finds indeed numerous realizations such as the synchronization phenomenon, where a multitude of dynamical systems suddenly start to behave coherently together, or the spreading of diseases over entire populations, to name only two examples. But if one would have to give a single example of a system where the multiplicity of interaction scales is of utmost importance, it would probably be the brain. In their review, Ji et al. give a comprehensive overview of the multiple scales of science required in the investigation of structural and functional brain networks, as well as their interplay.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Structural characterization of sugarcane lignins extracted from different protic ionic liquid pretreatments

Previous studies based on protic ionic liquids have shown them to be effective for extracting lignins from biomass. Moreover, ILs synthesized with amine cations can promote the insertion of nitrogen into lignin, favoring its valorization for industrial applications. Here, lignins extracted from sugarcane bagasse by eight different PILs were analyzed. Several techniques of characterization were employed (2D HSQC NMR, 31P NMR, GPC, Py-GC/MS, TGA, FTIR, and elemental analysis), seeking a deeper understanding of lignin structure post-PILS treatment. In particular, lignin obtained with acetate and lactate anions with monoethanolamonium cations showed similar structural compositions. Lignins obtained from ethylenediamonium cation combined anions acetate and lactate exhibited relatively higher molecular weights compared to the other lignins studied. The elemental analysis of these lignins further revealed the presence of nitrogen in their structures, suggesting that amination occurred. In this work we used PILs not yet reported in the literature for this purpose, and consequently obtained lignins with specific structures. Overall, our results demonstrated that depending on the PILs used, lignins with distinct properties could be obtained which might be used for value-added applications. This work covered new advances in elucidation of lignin chemical structure and opened a new path for lignin valorization.

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

Photovoltaic Cleaning Frequency Optimization Under Different Degradation Rate Patterns

Dust accumulation significantly affects the performance of photovoltaic modules and its impact can be mitigated by various cleaning methods. Optimizing the cleaning frequency is essential to minimize the soiling losses and, at the same time, the costs. However, the effectiveness of cleaning lowers with time because of the reduced energy yield due to degradation. Additionally, economic factors such as the escalation in electricity price and inflation can compound or counterbalance the effect of degradation on the soiling mitigation profits. The present study analyzes the impact of degradation, escalation in electricity price and inflation on the revenues and costs of cleanings and proposes a methodology to maximize the profits of soiling mitigation of any system. Here, the energy performance and soiling losses of a 1 MW system installed in southern Spain were analyzed and integrated with theoretical linear and nonlinear degradation rate patterns. The Levelized Cost of Energy and Net Present Value were used as criteria to identify the optimum cleaning strategies. The results showed that the two metrics convey distinct cleaning recommendations, as they are influenced by different factors. For the given site, despite the degradation effects, the optimum cleaning frequency is found to increase with time of operation.

14 SOLAR ENERGY↗
DOE OSTI2022

Soil compartments (bulk soil, litter, root and rhizosphere) as main drivers of soil protistan communities distribution in forests with different nitrogen deposition

Protists, in particular bacterivores, are essential players in the rhizosphere; thus, how their interactions with bacteria and fungi affect plant productivity and soil nutrient cycles warrants more attention. Using next-generation sequencing of the 18 S rRNA gene, we investigated the distribution of two major protistan phyla, Cercozoa and Endomyxa, across four seasons, and four soil compartments - rhizosphere, root, soil and litter. The sampling was replicated in two forests in Norway and the Czech Republic, in order to test our results across biogeographic scales. Compartment had a major influence in shaping protistan communities, over and above spatial distance and seasonal variation. Protistan diversity was highest in the bulk soil while lowest in the roots, suggesting that the plants select for restricted assemblages of protists. Accordingly, only the root compartment harboured a subset of the bulk soil protistan diversity. In addition, protistan communities showed markedly different distributions according to their feeding modes, with opposite patterns for bacterivores versus omnivores and eukaryvores. The small bacterivorous flagellates (mostly Glissomonadida) were more abundant in roots, while the larger amoeboid eukaryvores (e.g. some of the Cryomonadida and vampyrellids) dominated in soil and in the rhizosphere, and the omnivores (e.g. Euglyphida and part of the Cercomonadida), also large and mostly amoeboid, were more abundant in litter. The current view of the soil microbiome is mostly focused on bacteria and fungi: this detailed study on the community distribution of protists according to their feeding modes reveals the essential role they play in each of the soil compartments, an essential precondition for a detailed understanding of the soil food web and nutrient cycling in forest.

59 BASIC BIOLOGICAL SCIENCES↗