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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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Gray-Box Modeling for Distribution Systems With Inverter-Based Resources: Integrating Physics-Based and Data-Driven Approaches
Here, in this paper, we develop a novel gray-box modeling approach for distribution systems with inverter-based resources (IBRs). The proposed gray-box modeling method aims to improve estimation accuracy by taking advantages of both physics-based (white-box) and data-driven (black-box) modeling approaches. To this end, we utilize partial physical knowledge of the system, including the inverters’ structures and control diagrams, as well as the equivalent network model simplified through Kron reduction. The white-box model containing unknown parameters is then constructed with mathematical equations and an optimization-based method is subsequently employed to identify these unknown parameters within the white-box model. Next, the graybox modeling framework is then constructed by embedding the output variables of the white-box model into the input vector of a black-box model (represented using a neural network). Finally, the black-box section is trained using the collected input-output datasets and the gray-box model is then obtained. Furthermore, case studies demonstrate that our gray-box modeling approach effectively improves estimation accuracy compared to purely physics-based or data-driven methods.
A Flexible Forwarding Scheme to Improve Latency-Bound Irregular P2P Communication in MPI
We propose an algorithm to efficiently perform latency-bound communication scenarios that consist of many small messages. In these parallel scenarios, processes typically pass around a lot of small-sized messages of a few KBs of size. Performing communication operations with P2P MPI routines or collective MPI routines (including neighborhood collectives) in such scenarios may not always yield the optimal results and may not resolve the latency bottleneck. To this end, we develop a regular structure called virtual process topology (VPT) on which the messages can be communicated in a structured and controlled manner. Using parameters of this topology, one can tune the rate of aggression in tackling the latency costs. We demonstrate that our communication algorithm is preferable to MPI P2P and collective routines for latency-bound communication and it can easily be adapted only by replacing calls to MPI routines in a parallel application. We show how to adapt existing topology-aware mapping heuristics to address the volume overhead due to communicating messages on the VPT. Moreover, we propose a novel swap-based mapping heuristic to address this overhead by optimizing the maximum volume handled by a process. Experiments on synthetic communication graphs as well as real-world applications such as parallel Canonical Polyadic sparse tensor decomposition and parallel sparse matrix-dense matrix multiplication show that our approach is a powerful way of overcoming the bottlenecks posed by sparse and latency-bound irregular communication.
Reimagining Disassembly Interfaces With Visualization: Combining Instruction Tracing and Control Flow With DisViz
In applications where efficiency is critical, developers may examine their compiled binaries, seeking to understand how the compiler transformed their source code and what performance implications that transformation may have. This analysis is challenging due to the vast number of disassembled binary instructions and the many-to-many mappings between them and the source code. These problems are exacerbated as source code size increases, giving the compiler more freedom to map and disperse binary instructions across the disassembly space. Interfaces for disassembly typically display instructions as an unstructured listing or sacrifice the order of execution. Here, we design a new visual interface for disassembly code that combines execution order with control flow structure, enabling analysts to both trace through code and identify familiar aspects of the computation. Central to our approach is a novel layout of instructions grouped into basic blocks that displays a looping structure in an intuitive way. We add to this disassembly representation a unique block-based mini-map that leverages our layout and shows context across thousands of disassembly instructions. Finally, we embed our disassembly visualization in a web-based tool, DisViz, which adds dynamic linking with source code across the entire application. DizViz was developed in collaboration with program analysis experts following design study methodology and was validated through evaluation sessions with ten participants from four institutions. Participants successfully completed the evaluation tasks, hypothesized about compiler optimizations, and noted the utility of our new disassembly view. Our evaluation suggests that our new integrated view helps application developers in understanding and navigating disassembly code.
PHOTO‐SENSITIVE LEAF ROLLING 1 encodes a polygalacturonase that modifies cell wall structure and drought tolerance in rice
Summary The biosynthesis and modification of cell wall composition and structure are controlled by hundreds of enzymes and have a direct consequence on plant growth and development. However, the majority of these enzymes has not been functionally characterised. Rice mutants with leaf‐rolling phenotypes were screened in a field. Phenotypic analysis under controlled conditions was performed for the selected mutant and the relevant gene was identified by map‐based cloning. Cell wall composition was analysed by glycome profiling assay. We identified a photo‐sensitive leaf rolling 1 ( psl1 ) mutant with ‘napping’ (midday depression of photosynthesis) phenotype and reduced growth. The PSL1 gene encodes a cell wall‐localised polygalacturonase (PG), a pectin‐degrading enzyme. psl1 with a 260‐bp deletion in its gene displayed leaf rolling in response to high light intensity and/or low humidity. Biochemical assays revealed PG activity of recombinant PSL1 protein. Significant modifications to cell wall composition in the psl1 mutant compared with the wild‐type plants were identified. Such modifications enhanced drought tolerance of the mutant plants by reducing water loss under osmotic stress and drought conditions. Taken together, PSL1 functions as a PG that modifies cell wall biosynthesis, plant development and drought tolerance in rice.
Strain release through hydrogen bond–mediated layer twisting
Strain engineering, enabling the precise control over structure and functional properties, is a key strategy for the design of advanced materials. However, the mechanisms governing strain evolution and release at the nanoscale remain largely unexplored. In this study, we leverage in situ heating transmission electron microscopy and synchrotron x-ray spectroscopy to investigate the strain relaxation pathways of boehmite (γ-AlOOH) at 575 kelvin by revealing real-time structural dynamics. Through tracking the moiré pattern evolution, we identify distinct strain release mechanisms, including layer twisting, defect formation, and domain restructuring. Our neural network potential calculations reveal that energy fluctuations at small twist angles are dominated by an interference-like interaction modulation of hydrogen bonds between boehmite interlayers, with metastable twisted structures corresponding to local minima of the potential energy landscape. This work establishes a previously unidentified paradigm of two-dimensional layer twisting mediated by hydrogen bonding, offering insights into strain-driven transformation mechanisms, and thus may have broad implications for strain in material and earth sciences.
Efficient, stable silicon tandem cells enabled by anion-engineered wide-bandgap perovskites
Maximizing the power conversion efficiency (PCE) of perovskite/silicon tandem solar cells that can exceed the Shockley-Queisser single-cell limit requires a high-performing, stable perovskite top cell with a wide bandgap. We developed a stable perovskite solar cell with a bandgap of ~1.7 electron volts that retained more than 80% of its initial PCE of 20.7% after 1000 hours of continuous illumination. Anion engineering of phenethylammonium-based two-dimensional (2D) additives was critical for controlling the structural and electrical properties of the 2D passivation layers based on a lead iodide framework. The high PCE of 26.7% of a monolithic two-terminal wide-bandgap perovskite/silicon tandem solar cell was made possible by the ideal combination of spectral responses of the top and bottom cells.
The role of CenKR in the coordination of Rhodobacter sphaeroides cell elongation and division
ABSTRACT Cell elongation and division are essential aspects of the bacterial life cycle that must be coordinated for viability and replication. The impact of misregulation of these processes is not well understood as these systems are often not amenable to traditional genetic manipulation. Recently, we reported on the CenKR two-component system (TCS) in the Gram-negative bacterium Rhodobacter sphaeroides that is genetically tractable, widely conserved in α-proteobacteria, and directly regulates the expression of components crucial for cell elongation and division, including genes encoding subunit of the Tol-Pal complex. In this work, we show that overexpression of cenK results in cell filamentation and chaining. Using cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET), we generated high-resolution two-dimensional (2D) images and three-dimensional (3D) volumes of the cell envelope and division septum of wild-type cells and a cenK overexpression strain finding that these morphological changes stem from defects in outer membrane (OM) and peptidoglycan (PG) constriction. By monitoring the localization of Pal, PG biosynthesis, and the bacterial cytoskeletal proteins MreB and FtsZ, we developed a model for how increased CenKR activity leads to changes in cell elongation and division. This model predicts that increased CenKR activity decreases the mobility of Pal, delaying OM constriction, and ultimately disrupting the midcell positioning of MreB and FtsZ and interfering with the spatial regulation of PG synthesis and remodeling. IMPORTANCE By coordinating cell elongation and division, bacteria maintain their shape, support critical envelope functions, and orchestrate division. Regulatory and assembly systems have been implicated in these processes in some well-studied Gram-negative bacteria. However, we lack information on these processes and their conservation across the bacterial phylogeny. In R. sphaeroides and other α-proteobacteria, CenKR is an essential two-component system (TCS) that regulates the expression of genes known or predicted to function in cell envelope biosynthesis, elongation, and/or division. Here, we leverage unique features of CenKR to understand how increasing its activity impacts cell elongation/division and use antibiotics to identify how modulating the activity of this TCS leads to changes in cell morphology. Our results provide new insight into how CenKR activity controls the structure and function of the bacterial envelope, the localization of cell elongation and division machinery, and cellular processes in organisms with importance in health, host-microbe interactions, and biotechnology.
Multiscale approaches for optimizing the impact of strain on Na-ion battery cycle life
Abstract The high costs and geopolitical challenges inherent to the lithium-ion (Li-ion) battery supply chain have driven a rising interest in the development of sodium-ion (Na-ion) batteries as a potential alternative. Unfortunately, the larger ionic radius of Na limits the reversibility of cycling because of the extensive atomic rearrangements that accompany Na-ion insertion, which in turn limit diffusion and charging speed, and lead to rapid degradation of the electrodes. The Center for Strain Optimization for Renewable Energy (STORE) was established to address these challenges and develop new electrode materials for Na-ion cells. This article discusses the current state-of-the-art materials used in Na-ion cells and several directions that STORE believes are critical to understand and control the structural and volumetric changes during the reversible (de)insertion of large cations. Graphical abstract Highlights Understanding the fundamental way materials respond to localized strains at the atomic length-scale is a critical first step in the development of highly reversible, long cycle life, Na-ion insertion hosts. This perspective explores a variety of methods that can be employed to mitigate the detrimental effects of large strain. The insights gained from these investigations should help lay the foundation for the creation of more economical and sustainable batteries that could have immediate impact on global energy infrastructure. Discussion Although there is near universal agreement that electrochemical energy storage must be an integral part of a green-energy future, there is less agreement about how to reduce the cost of energy storage. Replacing high-cost lithium-ion cells with lower-cost sodium-ion batteries is one option frequently considered in future energy models, but the details of what can be achieve with optimized sodium cell performance remains unclear. Here we posit that developing methods to mitigating strain on the electrode particle length scale is a key factor for achieving long-cycle-life sodium-ion batteries. Mitigating strain on the atomic scale suppress electrode-level volume change. Allowing for fast cycling in materials without the problems of electrode cracking or delamination. We further posit that understanding volume change in sodium-ion electrodes at a fundamental level will lead to the designing new sodium-ion electrode materials that will allow for efficient, stable, lower-cost energy storage.
Real-Time Longitudinal Profile Measurement of Operational Hâ» Beam at the SNS Linac Using a Laser Comb
We demonstrate a novel technique to measure the longitudinal profile of an operational hydrogen ion (Hâ») beam in a non intrusive, real-time fashion. The measurement is conducted based on the photo-ionization of the ion beam with a phase modulated laser comb pico-second laser pulses with controllable temporal structure. The measurement technique has been applied to a 1-GeV, 1.4-MW Hâ» beam at the Spallation Neutron Source (SNS) high energy beam transport (HEBT). A stroboscopic photo-graph of Hâ» beamμbunch can be obtained by using a phase modulated laser comb. The entire measurement takes only 700 us.
Collaborative Research: Advancing the Physics of Magnetized Dusty Plasmas (Final Scientific /Technical Report)
A plasma is a gas of charged particles – electrons and positive ions in roughly equal concentrations. Plasmas are formed by stripping electrons from neutral atoms and molecules. It is believed that the plasma state of matter comprises over 99% of the universe. Often the plasma coexists with small (1/1000 of a millimeter) dust particles. Some of the plasma particles collect on the dust grains which cause it to be electrically charged, and so become an integral part of the plasma, forming what is called a “dusty plasma”. The large objects in the universe (planets, asteroids, comets, stars) are formed by combining dust grains into larger and larger objects, eventually held together by their self-gravitational attraction. Thus, an understanding of the processes that control the structure and evolution of the universe, requires that we understand the behavior of dusty plasmas. These plasmas also often are embedded in magnetic fields which has a strong influence on their structure and behavior. Thus, developing an understanding of dusty plasmas in magnetic fields, so-called magnetized dusty plasmas, is also essential. In addition to the dusty plasmas occurring in nature, dusty plasmas play an important role in many plasma-based technologies, such as the production of semiconductor devices, and in the next generation of clean-and-green-energy producing devices based on nuclear fusion. The purpose of the work performed with funding provided in this grant by the United States Department of Energy was to produce and investigate the physics of magnetized dusty plasmas.
Synergistic Effect of High Sulfur Loading Layered Cathode, Ceramic Separator and Gel Electrolyte
Lithium sulfur (Li-S) batteries are promising candidates for next-generation energy storage devices as they are capable of providing higher energy density and lower cost in comparison to the state of the art Li-ion batteries. To gain these characteristics, there are challenges such as polysulfide crossover, large volume changes during cycling, and deposition of insulating lithium sulfide that need to be alleviated. A popular approach to address these issues is to control the structure and properties of the carbon cathode in order to influence the transport of polysulfides, surface area for reaction, and lithium sulfide deposition. Ceramic separators on the other hand can drastically affect ion diffusion and overall battery performance. Safety concerns regarding the flammable liquid electrolyte can be reduced by deploying gel electrolyte. Towards this direction, we developed a layer-on-layer cathode structure with sulfur-impregnated activated carbon alternating with graphene layer, which was fabricated by Air-assisted electrospray. A much higher sulfur loading compared to slurry cast cathodes can be provided in this method. Combining the new cathode with gel electrolyte can offer higher safety of the battery and capacity retention. Ceramic separator would compensate the reduced ion conductivity of the gel electrolyte and the combination of these variables will be very promising in improvement of battery performance and safety.
Heteroatom-Modified and Compacted Zeolite-Templated Carbons for Gas Storage
Methane, the primary component of natural gas, is an energy-rich fuel by weight but exhibits lower energy density by volume than diesel and gasoline; efforts to increase its “volumetric” energy density have been focused on the design and synthesis of a porous scaffold that can bind the methane favorably. Novel approaches typically invoke the highly designable class of materials known as metal-organic frameworks (MOFs) owing to the relative difficulty of controlling carbon structure and composition precisely, without the use of a metal-based node. In this project, we instead explore the concept of carbon templating to achieve a porous scaffold with atomistically thin walls separated at a distance of ~1.2 nm, ideal for the formation of precisely two layers of methane per pore. This bottom-up templating approach permits the use of any small molecular precursor to build up the carbon scaffold, begging the question: which other elements (besides carbon) can be used to tune the surface for optimal methane binding without compromising the structure of the overall material? Boron and nitrogen were both explored and nitrogen was identified as the ideal agent for increasing methane binding to the optimal strength for use at near room temperature. Densification of the resulting materials by mechanical compaction was then explored to produce free-standing pellets with the highest methane “delivery” capacities of any known material. Here we define the amount “delivered” as the amount stored minus the amount remaining in the tank at 73 psi, the lowest useful pressure for vehicular transportation applications. The key features of the resulting methane storage system are rapid discharging and refueling speeds, extremely long cycle life (infinite cycle life for high-purity methane), a near-constant heat of refueling (making the heat generated upon refueling easier to manage), and a low maximum pressure of operation (<1500 psi), enabling the use of all-metal Type I cylinders and significantly reducing the costs of conversion of existing vehicles to cleaner burning, abundantly available natural gas). The technical effectiveness of this approach was further improved by exploring several cost-reduction strategies and investigating the reliability of such storage systems in the presence of “real” natural gas mixtures which contain a mixture of gaseous species.
NanoMechanics: Elasticity and Friction in Nano‐Objects
A large scientific and technological effort is underway to investigate the properties of two‐dimensional (2D) materials to become building blocks in integrated nano‐electronic and photonic circuits, composites, coatings, energy harvesting nano‐ systems, nano‐sensors, and nano‐electro‐mechanical systems (NEMS).While several experiments and calculations have revealed exciting novel phenomena in these nanostructures, many scientific and technological questions remain open. In particular, understanding and controlling the structure and mechanical properties of 2D materials at the interface with a solid surface is of key importance to enable the aforementioned nanotechnologies, as well as to fulfill the potential of strain engineering to tailor their properties. The vision of this DoE research program was to investigate novel mechanical properties and phenomena in 1D and 2D materials with the overarching goal of defining a new basic understanding of mechanical behavior in nano and quantum systems. The group of the PI has developed in the last years several studies on the mechanical properties of Carbon nanotubes and oxide nanobelts, more recently the PI has focused her attention on the properties of two‐dimensional materials, such as graphene and MoS 2 , which are a few‐atomic‐layer thick films and hold a great potential for technological and energy applications. The most studied 2D material is graphene, existing as a single layer of graphite or a few‐layer thick epitaxial graphene film. Graphene possesses a large in‐plane Young’s modulus as well as high intrinsic carrier mobility, and high in‐plane thermal conductivity. Besides graphene, also 2D films of graphene oxide (GO), hexagonal Boron Nitride (h‐BN), and transition metal dichalcogenides such as MoS 2 exhibit unique and excellent properties and hold great promise for nanotechnology applications. This research program was aimed at developing a new basic understanding of the mechanical properties of 1D and 2D materials at the interface with solid substrates, with a focus on the role of defects, materials structure, and substrate interaction. Ultimately, we aimed at developing the basic knowledge and experimental tools for manipulating 1D and 2D materials’ structure, stacking, substrate interaction, defects, and number of layers to realize an entirely new class of ultra‐hard, ultra‐thin, and ultra‐light active materials with ad‐ hoc mechanical properties for a variety of applications.
Improving the capabilities of vibro-impact energy harvesting absorber with controlling base-excited dynamical structures.
Abstract not provided.
De Novo Design of a Highly Stable Ovoid TIM Barrel: Unlocking Pocket Shape towards Functional Design
The ability to finely control the structure of protein folds is an important prerequisite to functional protein design. The TIM barrel fold is an important target for these efforts as it is highly enriched for diverse functions in nature. Although a TIM barrel protein has been designed de novo, the ability to finely alter the curvature of the central beta barrel and the overall architecture of the fold remains elusive, limiting its utility for functional design. Here, we report the de novo design of a TIM barrel with ovoid (twofold) symmetry, drawing inspiration from natural beta and TIM barrels with ovoid curvature. We use an autoregressive backbone sampling strategy to implement our hypothesis for elongated barrel curvature, followed by an iterative enrichment sequence design protocol to obtain sequences which yield a high proportion of successfully folding designs. Designed sequences are highly stable and fold to the designed barrel curvature as determined by a 2.1 Å resolution crystal structure. The designs show robustness to drastic mutations, retaining high melting temperatures even when multiple charged residues are buried in the hydrophobic core or when the hydrophobic core is ablated to alanine. As a scaffold with a greater capacity for hosting diverse hydrogen bonding networks and installation of binding pockets or active sites, the ovoid TIM barrel represents a major step towards the de novo design of functional TIM barrels.
Spatial Decorrelation of Young Stars and Dense Gas as a Probe of the Star Formation–Feedback Cycle in Galaxies
The spatial decorrelation of dense molecular gas and young stars observed on ≲1 kpc scales in nearby galaxies indicates rapid dispersal of star-forming regions by stellar feedback. In this work, we explore the sensitivity of this decorrelation to different processes controlling the structure of the interstellar medium, the abundance of molecular gas, star formation, and feedback in a suite of simulations of an isolated dwarf galaxy with structural properties similar to NGC 300 that self-consistently model radiative transfer and molecular chemistry. Our fiducial simulation reproduces the magnitude of decorrelation and its scale dependence measured in NGC 300, and we show that this agreement is due to different aspects of feedback, including H 2 dissociation, gas heating by the locally variable UV field, early mechanical feedback, and supernovae. In particular, early radiative and mechanical feedback affects the correlation on ≲100 pc scales, while supernovae play a significant role on ≳ 100 pc scales. The correlation is also sensitive to the choice of the local star formation efficiency per free fall time, ϵ ff , which provides a strong observational constraint on ϵ ff when the global star formation rate is independent of its value. Finally, we explicitly show that the degree of correlation between the peaks of molecular gas and star formation density is directly related to the distribution of the lifetimes of star-forming regions.
Sensitivity Analysis of Numerical Modeling Input Parameters on Wind Turbine Loads in Deterministic Transient Load Cases
Aero-hydro-elastic-servo numerical models used to design and analyze wind turbines are based on thousands of variable input parameters that dictate the inflow, aerodynamic, structural, and control characteristics of the system as well as sea state, hydrodynamic, and mooring characteristics for fixed-bottom and floating offshore wind turbines. Each of these parameters has some level of uncertainty, which can significantly impact the predicted loads. Understanding the uncertainty in the inputs is critical to understanding the uncertainty in the outputs. This work demonstrates a screening technique to identify which parameters ultimate loads are most sensitive to so that more focus can be given to quantifying the possible range of those parameters. This technique has been demonstrated previously for different turbine and load case types and is extended here for a floating offshore wind turbine in design load cases with transient events both in the inflow and operations. Each load case features a deterministic gust, including variations in wind speed, direction, and shear. Load cases are considered with an operating turbine as well as with prescribed fault, startup, and shutdown procedures. The study found that key input parameters with a large impact on loads include the length of the gust, the magnitude of direction change and speed in the gust, the initial wind speed, and the shape of the gust profile.