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DOE OSTI2020

Two‐Dimensional Superstructures of Silica Cages

Abstract Despite extensive studies on mesoporous silica since the early 1990s, the synthesis of two‐dimensional (2D) silica nanostructures remains challenging. Here, mesoporous silica is synthesized at an interface between two immiscible solvents under conditions leading to the formation of 2D superstructures of silica cages, the thinnest mesoporous silica films synthesized to date. Orientational correlations between cage units increase with increasing layer number controlled via pH, while swelling with oil and mixed surfactants increase micelle size dispersity, leading to complex clathrate type structures in multilayer superstructures. The results suggest that a three‐dimensional (3D) crystallographic registry within cage‐like superstructures emerges as a result of the concerted 3D co‐assembly of the organic and inorganic components. Mesoporous 2D superstructures can be fabricated over macroscopic film dimensions and stacked on top of each other. The realization of previously inaccessible mesoporous silica heterostructures with separation or catalytic properties unachievable via conventional bulk syntheses is envisioned.

Aubert, Tangi↗

DOE OSTI2018

Electrode Edge Effects and the Failure Mechanism of Lithium-Metal Batteries

Lithium (Li) metal with very high specific capacity makes it one of the ideal anode for high energy batteries. However, Li dendrite growth and the formation of isolated (or “dead”) Li during repeated Li plating/stripping processes lead to its low Coulombic efficiency (CE). In this work, we discovered for the first time that part of Li CE loss can be attributed to the edge effect of the copper (Cu) substrate electrode in a conventional Li||Cu cell configuration. The “dead” Li formed on the edge of Cu substrate was systematically investigated through scanning electron microscopy, energy dispersive X-ray spectroscopy, and two-dimensional X-ray photoelectron spectroscopy. In order to minimize the Li loss at the edge of the Cu exposed to pressure-free space, modified Li||Cu cell configuration with a Cu electrode smaller than Li metal is preferred. It was clearly demonstrated that using an electrode configuration with minimal open space or “pressure-free space” across electrodes can reduce “dead” Li accumulated during cycling and increase Li CE. This phenomena was also verified in Li metal batteries (Li||LiNi1/3Mn1/3Co1/3O2) and should be considered in the design of practical Li metal batteries.

Lee, Hongkyung↗

DOE OSTI2020

Projected increase in compound dry and hot events over global land areas

Abstract Under global warming, dry and hot events have been increasing in recent decades and are projected to increase in the future across global land areas. The impacts of compound dry and hot events may lead to increased stress to the natural and human systems than separate dry or hot events. Thus, quantitative assessments of global land areas affected by these compound events are needed to understand their risks. This study focuses on the variation in global land and cropland areas affected by compound dry and hot events for both historical and future periods using observations from Climatic Research Unit (CRU) and simulations from Coupled Model Intercomparison Project Phase 5 (CMIP5) climate models. Based on historical observations and simulations, a substantial increase in the spatial extent of these compound events was detected, especially since the 1980s. Climate model projections under the Representative Concentration Pathway (RCP) 8.5 scenario reveal that both global land and cropland areas affected by compound dry and hot events will increase to approximately 1.7–1.8 times by the end of the 21st century. Based on different thresholds of compound events, the spatial extent of global land areas during the June–July–August (December–January–February) season will increase by 12.38–17.20% (7.83–11.19%) in 2050–2099 relative to that in 1950–1999, and the spatial extent of global cropland areas will increase by 14.69–19.63% (9.60–14.48%). The increase in areas affected by compound dry and hot events may lead to more losses in different sectors in the future and more efforts are needed to cope with their potential impacts.

Wu, Xinying↗

DOE OSTI2024

Antimicrobial mechanisms of g‐C 3 N 4 @ ZnO against oomycetes Phytophthora capsici: from its metabolism, membrane structures and growth

Abstract BACKGROUND Phytophthora capsici , a refractory and model oomycete plant pathogen, especially threatens multiple vegetable crops. A limited number of chemical pesticides play a vital role in controlling oomycete plant diseases. However, this approach often leads to excessive use of chemical agent, exacerbates environmental issues and more and more drug‐resistant strains of oomycete. Therefore, it is imperative to devise innovative solutions that can effectively address the infection of oomycete while maintaining high levels of environmental sustainability and low toxicity. RESULTS In this study, g‐C 3 N 4 @ZnO heterostructure was synthesized and characterized. The g‐C 3 N 4 @ZnO showed higher toxicity on Phytophthora capsici than graphitic carbon nitride (g‐C 3 N 4 ) nanosheets and zinc oxide (ZnO) nanoparticles in vitro and in vivo . Except the hyphal growth of Phytophthora capsici , their germination rate of spores, sporangium formation and number of spores were all suppressed by g‐C 3 N 4 @ZnO heterostructure. Furthermore, we found that this g‐C 3 N 4 @ZnO heterostructure has higher photocatalytic activity under visible light, which potentially enhanced the reactive oxygen species (ROS) mediated stress on Phytophthora capsici . Ultrastructural morphology, global changes of gene expression and weighted gene co‐expression network analysis all supported that the anti‐oomycete activity of g‐C 3 N 4 @ZnO was manifested in the destruction of membrane system and inhibition of multiple metabolisms of Phytophthora capsici under visible irradiation, which also could be attributed to the ROS and zinc ion (Zn 2+ ) mediated stress. CONCLUSION This works offers a novel oomycete disease management strategy by using g‐C 3 N 4 @ZnO, which were attributed to the ROS stress, destruction of membrane system and inhibition of multiple metabolisms. © 2023 Society of Chemical Industry.

Cai, Lin↗

DOE OSTI2020

Initial conceptual demonstration of control co-design for WEC optimization

Abstract While some engineering fields have benefited from systematic design optimization studies, wave energy converters have yet to successfully incorporate such analyses into practical engineering workflows. The current iterative approach to wave energy converter design leads to sub-optimal solutions. This short paper presents an open-source MATLAB toolbox for performing design optimization studies on wave energy converters where power take-off behavior and realistic constraints can be easily included. This tool incorporates an adaptable control co-design approach, in that a constrained optimal controller is used to simulate device dynamics and populate an arbitrary objective function of the user’s choosing. A brief explanation of the tool’s structure and underlying theory is presented. To demonstrate the capabilities of the tool, verify its functionality, and begin to explore some basic wave energy converter design relationships, three conceptual case studies are presented. In particular, the importance of considering (and constraining) the magnitudes of device motion and forces in design optimization is shown.

16 TIDAL AND WAVE POWER↗

DOE OSTI2018

Ameliorated mechanical and thermal properties of SiC reinforced Al matrix composites through hybridizing carbon nanotubes

Highlights: • The carbon nanotubes were hybridized into SiC reinforced Al based composites. • Hybridization of CNTs leads to the uniform dispersion of SiC in the Al matrix. • Hybridization of CNTs enhances the strength and ductility of the composites. • CNTs can help to decrease the coefficient of thermal expansion of the composites. - Abstract: By hybridizing carbon nanotubes (CNTs) into SiC reinforced Al matrix composites, a novel composite was fabricated to achieve excellent mechanical properties and low coefficient of thermal expansion simultaneously. The study demonstrated that the CNTs can help to acquire the uniform dispersion of SiC particles in the Al matrix, because of their interaction during ball milling and hot rolling processes. In addition, the results revealed that such design optimizes both the mechanical and thermal properties, due to homogeneous microstructure as well as tight and uniform interfaces induced by the addition of CNTs. Strengthening mechanism and Sideridis's model were used to discuss the effects of the CNTs on the mechanical and thermal properties. This study opens up an unexplored avenue for simultaneous improvement of the mechanical and thermal properties of metal matrix composites.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Phase transformations in body-centered cubic NbxHfZrTi high-entropy alloys

Highlights: • BCC phase stability and phase transformations of NbxHfZrTi HEAs were investigated. • Three types of phase transformations: β → ω, β → α″ and β → α′ in HEAs were observed. • The athermal ω phase in Nb{sub 0.2}HfZrTi HEA leads to a much higher yield strength. • The reversible β → α″ in Nb{sub 0.4}HfZrTi HEA results in a narrow cyclic hysteresis loop. • A sluggish effect of martensitic transformations in complex HEAs is revealed. - Abstract: The stability of body-centered cubic (β) phases and phase transformations of NbxHfZrTi (x = 1, 0.6, 0.4 and 0.2) high-entropy alloys (HEAs) were investigated. Three types of transformations were observed: the β → ω transformation during cooling in Nb0.2 HEA, the deformation-induced β → α″ and β → α′ transformations in Nb0.4 and Nb0.2 HEAs, respectively. This implies that the phonon anomalies, T{sub 1}1/2(110) and L2/3(111), as the origins of phase transformations in simple Ti, Zr and Hf alloys, also exist in composition-complex TiZrHf-based HEAs. However, the very small fraction of deformation-induced α′/α″ martensite in fractured Nb0.4 and Nb0.2 suggests a sluggish effect of transformation as compared with simple β-Ti alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2018

The influence of synthesis method on the microstructure and catalytic performance of Y0.07Sr0.93Ti0.8Fe0.2O3-δ in synthetic biogas operated solid oxide fuel cells

Highlights: • Fabrication method leads to differences in phase composition and chemical stability. • Grain size and their distribution in a catalytic layer were different. • The best long-term stability in biogas showed a Pechini-method fabricated material. - Abstract: The Y{sub 0.07}Sr{sub 0.93}Ti{sub 0.8}Fe{sub 0.2}O{sub 3-δ} (YSTF) material was fabricated using three different synthesis methods: modified polymer precursor method (MPP), Pechini method and a solid state reaction method. It was applied as an anode catalytic material for biogas reforming in solid oxide fuel cells. Clear differences in the microstructure of fabricated catalytic layers were found, mainly with respect to a grain size and distribution of grains. This led to some differences in biogas diffusion through the layer as well as in an amount of active sites for a biogas reforming. Also different chemical stability of each compound was observed in the fuel cell operating conditions. The best long-term stability in biogas was found for a fuel cell with the YSTF{sub P}echini catalytic layer (sintered in air at 1100 °C for 2 h) and the lowest one for a fuel cell with the YSTF{sub M}PP layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Spin–lattice and electron–phonon coupling in 3d/5d hybrid Sr3NiIrO6

Abstract While 3 d -containing materials display strong electron correlations, narrow band widths, and robust magnetism, 5 d systems are recognized for strong spin–orbit coupling, increased hybridization, and more diffuse orbitals. Combining these properties leads to novel behavior. Sr 3 NiIrO 6 , for example, displays complex magnetism and ultra-high coercive fields—up to an incredible 55 T. Here, we combine infrared and optical spectroscopies with high-field magnetization and first-principles calculations to explore the fundamental excitations of the lattice and related coupling processes including spin–lattice and electron–phonon mechanisms. Magneto-infrared spectroscopy reveals spin–lattice coupling of three phonons that modulate the Ir environment to reduce the energy required to modify the spin arrangement. While these modes primarily affect exchange within the chains, analysis also uncovers important inter-chain motion. This provides a mechanism by which inter-chain interactions can occur in the developing model for ultra-high coercivity. At the same time, analysis of the on-site Ir 4+ excitations reveals vibronic coupling and extremely large crystal field parameters that lead to a t 2 g -derived low-spin state for Ir. These findings highlight the spin–charge–lattice entanglement in Sr 3 NiIrO 6 and suggest that similar interactions may take place in other 3 d /5 d hybrids.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A study of degradation mechanisms in PVDF-based photovoltaic backsheets

Abstract Commercial backsheets based on polyvinylidene fluoride (PVDF) can experience premature field failures in the form of outer layer cracking. This work seeks to provide a better understanding of the changes in material properties that lead to crack formation and find appropriate accelerated tests to replicate them. The PVDF-based backsheet outer layer can have a different structure and composition, and is often blended with a poly(methyl methacrylate) (PMMA) polymer. We observed depletion of PMMA upon aging with sequential (MAST) and combined (C-AST) accelerated stress testing. In field-aged samples from Arizona and India, where PVDF crystallizes in its predominant α-phase, the degree of crystallinity greatly increased. MAST and C-AST protocols were, to some extent, able to replicate the increase in crystallinity seen in PVDF after ~ 7 years in the field, but no single-stress test condition (UV, damp heat, thermal cycling) resulted in significant changes in the material properties. The MAST regimen used here was too extreme to produce realistic degradation, but the test was useful in discovering weaknesses of the particular PVDF-based outer layer structure studied. No excessive β-phase formation was observed after aging with any test condition; however, the presence of β-phase was identified locally by Fourier transform infrared spectroscopy (FTIR). We conclude that both MAST and C-AST are relevant tests for screening outdoor failure mechanisms in PVDF backsheets, as they were successful in producing material degradation that led to cracking.

14 SOLAR ENERGY↗

DOE OSTI2022

Energy-resolved and time-dependent unimolecular dissociation of hydroperoxyalkyl radicals (˙QOOH)

Hydroperoxyalkyl radicals (˙QOOH) are transient intermediates in the atmospheric oxidation of volatile organic compounds and combustion of hydrocarbon fuels in low temperature (<1000 K) environments. The carbon-centered ˙QOOH radicals are a critical juncture in the oxidation mechanism, but have generally eluded direct experimental observation of their structure, stability, and dissociation dynamics. Recently, this laboratory demonstrated that a prototypical ˙QOOH radical [˙CH 2 (CH 3 ) 2 COOH] can be synthesized by an alternative route, stabilized in a pulsed supersonic expansion, and characterized by its infrared (IR) spectroscopic signature and unimolecular dissociation rate to OH radical and cyclic ether products. The present study focuses on a partially deuterated ˙QOOD analog ˙CH 2 (CH 3 ) 2 COOD, generated in the laboratory by H-atom abstraction from partially deuterated tert-butyl hydroperoxide, (CH 3 ) 3 COOD. IR spectral features associated with jet-cooled and isolated ˙QOOD radicals are observed in the vicinity of the transition state (TS) barrier leading to OD radical and cyclic ether products. Furthermore, the overtone OD stretch (2ν OD ) of ˙QOOD is identified by IR action spectroscopy with UV laser-induced fluorescence detection of OD products. Direct time-domain measurement of the unimolecular dissociation rate for ˙QOOD (2ν OD ) extends prior rate measurements for ˙QOOH. Partial deuteration results in a small increase in the TS barrier predicted by high level electronic structure calculations due to changes in zero-point energies; the imaginary frequency is unchanged. Comparison of the unimolecular decay rates obtained experimentally with those predicted theoretically for both ˙QOOH and ˙QOOD confirm that unimolecular decay is enhanced by heavy-atom tunneling involving simultaneous O–O bond elongation and C–C–O angle contraction along the reaction pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density

Abstract We present a phase-field (PF) model to simulate the microstructure evolution occurring in polycrystalline materials with a variation in the intra-granular dislocation density. The model accounts for two mechanisms that lead to the grain boundary migration: the driving force due to capillarity and that due to the stored energy arising from a spatially varying dislocation density. In addition to the order parameters that distinguish regions occupied by different grains, we introduce dislocation density fields that describe spatial variation of the dislocation density. We assume that the dislocation density decays as a function of the distance the grain boundary has migrated. To demonstrate and parameterize the model, we simulate microstructure evolution in two dimensions, for which the initial microstructure is based on real-time experimental data. Additionally, we applied the model to study the effect of a cyclic heat treatment (CHT) on the microstructure evolution. Specifically, we simulated stored-energy-driven grain growth during three thermal cycles, as well as grain growth without stored energy that serves as a baseline for comparison. We showed that the microstructure evolution proceeded much faster when the stored energy was considered. A non-self-similar evolution was observed in this case, while a nearly self-similar evolution was found when the microstructure evolution is driven solely by capillarity. These results suggest a possible mechanism for the initiation of abnormal grain growth during CHT. Finally, we demonstrate an integrated experimental-computational workflow that utilizes the experimental measurements to inform the PF model and its parameterization, which provides a foundation for the development of future simulation tools capable of quantitative prediction of microstructure evolution during non-isothermal heat treatment.

Materials Science↗

DOE OSTI2021

Neutrino-assisted early dark energy: theory and cosmology

Abstract The tension between measurements of the Hubble constant obtained at different redshifts may provide a hint of new physics active in the relatively early universe, around the epoch of matter-radiation equality. A leading paradigm to resolve the tension is a period of early dark energy, in which a scalar field contributes a subdominant part of the energy budget of the universe at this time. This scenario faces significant fine-tuning problems which can be ameliorated by a non-trivial coupling of the scalar to the standard model neutrinos. These become non-relativistic close to the time of matter-radiation equality, resulting in an energy injection into the scalar that kick-starts the early dark energy phase, explaining its coincidence with this seemingly unrelated epoch. We present a minimal version of this neutrino-assisted early dark energy model, and perform a detailed analysis of its predictions and theoretical constraints. We consider both particle physics constraints — that the model constitute a well-behaved effective field theory for which the quantum corrections are under control, so that the relevant predictions are within its regime of validity — and the constraints provided by requiring a consistent cosmological evolution from early through to late times. Our work paves the way for testing this scenario using cosmological data sets.

Astronomy & Astrophysics↗

DOE OSTI2023

Combining protein sequences and structures with transformers and equivariant graph neural networks to predict protein function

Abstract Motivation Millions of protein sequences have been generated by numerous genome and transcriptome sequencing projects. However, experimentally determining the function of the proteins is still a time consuming, low-throughput, and expensive process, leading to a large protein sequence-function gap. Therefore, it is important to develop computational methods to accurately predict protein function to fill the gap. Even though many methods have been developed to use protein sequences as input to predict function, much fewer methods leverage protein structures in protein function prediction because there was lack of accurate protein structures for most proteins until recently. Results We developed TransFun—a method using a transformer-based protein language model and 3D-equivariant graph neural networks to distill information from both protein sequences and structures to predict protein function. It extracts feature embeddings from protein sequences using a pre-trained protein language model (ESM) via transfer learning and combines them with 3D structures of proteins predicted by AlphaFold2 through equivariant graph neural networks. Benchmarked on the CAFA3 test dataset and a new test dataset, TransFun outperforms several state-of-the-art methods, indicating that the language model and 3D-equivariant graph neural networks are effective methods to leverage protein sequences and structures to improve protein function prediction. Combining TransFun predictions and sequence similarity-based predictions can further increase prediction accuracy. Availability and implementation The source code of TransFun is available at https://github.com/jianlin-cheng/TransFun.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Deep Learning on Operational Facility Data Related to Large-Scale Distributed Area Scientific Workflows

Abstract—Distributed computing platforms provide a robust mechanism to perform large-scale computations by splitting the task and data among multiple locations, possibly located thousands of miles apart geographically. This distribution of resources can lead to benefits such as redundancy of data, engagement with scientific teams that involve a diverse group of domain experts distributed spatially around the globe. It allows scientists to share their expertise and data with everyone and achieve insights by deploying collective intelligence of entire team. However, this distributed computing comes with its associated problems such as rampant duplication of file transfers increasing congestion, long job completion times, unexpected site crashing, suboptimal data transfer rates, unpredictable reliability in a time range, overshooting congestion, suboptimal usage of storage elements. In addition, each sub-system becomes a potential failure node that can trigger system wide disruptions.

Machine Learning, Provenance, Time Series, Semanti↗

DOE OSTI2016

A Slag Management Toolset for Determining Optimal Coal Gasification Temperatures

Abstract Gasifier operation is an intricate process because of the complex relationship between slag chemistry and temperature, limitations of feedstock materials, and operational preference. High gasification temperatures increase refractory degradation, while low gasification temperatures can lead to slag buildup on the gasifier sidewall or exit, either of which are problematic during operation. Maximizing refractory service life and gasifier performance require finding an optimized operating temperature range which is a function of the coal slag chemistry and viscosity. Gasifier operators typically use a slag’s viscosity-temperature relationship and/or ash-fusion fluid temperature to determine the gasification temperature range. NETL has built a slag management toolset to determine the optimal temperature range for gasification of a carbon feedstock. This toolset is based on a viscosity database containing experimental data, and a number of models used to predict slag viscosity as a function of composition and temperature. Gasifier users typically have no scientific basis for selecting an operational temperature range for gasification, instead using experience to select operational conditions. The use of the toolset presented in this paper provides a basis for estimating or modifying carbon feedstock slags generated from ash impurities in carbon feedstock.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Observations of wind farm wake recovery at an operating wind farm

Abstract. The interplay of momentum surrounding wind farms significantly influences wake recovery, affecting the speed at which wakes return to their freestream velocities. Under stable atmospheric conditions, wind farm wakes can extend over considerable distances, leading to sustained vertical momentum flux downstream, with variations observed throughout the diurnal cycle. Particularly in regions such as the US Great Plains, stable conditions can induce low-level jets (LLJs), impacting wind farm performance and power output. This study examines the implications of wake recovery using long-term observations of vertical momentum flux profiles across diverse atmospheric conditions. In these observations, several key findings were observed, such as (a) LLJ heights being altered downstream of a wind farm, especially when the LLJs are below 250 m above ground level; (b) a notable impact of LLJ height on wake recovery being observed using momentum flux profiles at upwind and downwind locations, wherein LLJs between 250 and 500 m above ground level resulted in larger momentum transfer within the wake (i.e., smaller velocity deficit) compared to LLJs below 250 m above ground level; (c) the largest momentum flux variability being observed during stable atmospheric conditions, with non-negligible variability observed during neutral and unstable atmospheric conditions; (d) detection of wake effects almost always being observed throughout the atmospheric boundary layer height; and finally (e) enhancement of wake recovery being observed in the presence of propagating gravity waves. These insights deepen our understanding of the intricate dynamics governing wake recovery in wind farms, advancing efforts to model and predict their behavior across varying atmospheric contexts. In addition, the performance of large-eddy-simulation-based semi-empirical internal boundary layer height model estimates incorporating real-world atmospheric and turbine inputs was evaluated using observations during LLJ conditions.

17 WIND ENERGY↗

DOE OSTI2018

Effects of defects in composite wind turbine blades – Part 3: A framework for treating defects as uncertainty variables for blade analysis

Abstract. Given that wind turbine blades are large structures, the use of low-cost composite manufacturing processes and materials has been necessary for the industry to be cost competitive. Since these manufacturing methods can lead to the inclusion of unwanted defects, potentially reducing blade life, the Blade Reliability Collaborative tasked the Montana State University Composites Group with assessing the effects of these defects. Utilizing the results of characterization and mechanical testing studies, probabilistic models were developed to assess the reliability of a wind blade with known defects. As such, defects were found to be best assessed as design parameters in a parametric probabilistic analysis allowing for establishment of a consistent framework to validate categorization and analysis. Monte Carlo simulations were found to adequately describe the probability of failure of composite blades with included defects. By treating defects as random variables, the approaches utilized indicate the level of conservation used in blade design may be reduced when considering fatigue. In turn, safety factors may be reduced as some of the uncertainty surrounding blade failure is reduced when analyzed with application specific data. Overall, the results indicate that characterization of defects and reduction of design uncertainty is possible for wind turbine blades.

Riddle, Trey W.↗