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338 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Biochemical properties of glycerol kinase from the hypersaline-adapted archaeon Haloferax volcanii

ABSTRACT Extremophilic microorganisms are promising candidates for industrial and analytical biocatalysis.Haloferax volcanii, a halophilic archaeon that prefers glycerol over glucose, channels this substrate into central metabolism through glycerol kinase (GK). Here, we report the biochemical properties ofH. volcaniiGK and its potential for biotechnological applications. An N-terminal His-tagged GK was functionalin vivoand yielded 3 mg/L culture—4.5 times more enzyme than a C-terminal StrepII-tagged version. Size exclusion chromatography revealed a glycerol-induced oligomeric shift from homodimer to a dimer-dominant state with detectable tetramer. The purified enzyme showed robust activity across broad pH and salinity ranges, with optimal activity at 100 mM NaCl and 50°C–60°C. It retained catalytic activity in 5%–10% dimethyl sulfoxide (DMSO) and crude glycerol containing methanol. His-GK was freeze-thaw stable and thermotolerant in 2 M NaCl buffers. In the absence of ligands, the enzyme’s melting temperature (T m ) was 80°C. Glycerol increased the T m to 85°C, and combinations with MgCl₂ (84°C) or ATP (88°C) provided further stabilization. The highest T m (89°C) occurred with all three ligands, suggesting a cumulative stabilizing effect. Kinetic analyses revealed positive cooperativity for glycerol, ATP, and Mg² + ; Mn² + and Co² + also supported the activity.H. volcaniiGK is the first known GK to exhibit positive cooperativity with glycerol and ATP. Its high stability and substrate flexibility support its use in biodiesel waste valorization,in vitrobiocatalysis, and biosensor development—applications demanding robust, specific, and stable enzymes. IMPORTANCE This study reveals thatH. volcaniiGK exhibits positive cooperativity for glycerol, ATP, and Mg² + , a kinetic feature not previously reported for glycerol kinases. This behavior enables steep, switch-like responses to small substrate changes, offering unique advantages for biosensor design. Importantly,H. volcaniiGK also maintains high activity under extreme salinity, temperature, broad pH, and solvent conditions that typically limit enzyme use in industrial and environmental applications. These traits make this GK an ideal candidate for enzyme-based biosensors, which often suffer from poor tolerance to pH, solvent, and thermal stress. Its robustness supports its use in cross-linked enzyme crystals, an immobilization method that enhances enzyme stability and reusability under harsh conditions. Moreover, GKs are already employed in Mg² + detection kits; however,H. volcaniiGK’s ability to tolerate and respond to diverse divalent cations (e.g., Co² + , Mn² + ) broadens their potential for pollutant detection and environmental monitoring. These features collectively positionH. volcaniiGK as a valuable biocatalyst for biosensing,in vitrodiagnostics, and biotechnological applications requiring both precision and durability.

Biotechnology & Applied Microbiology↗
NASA NTRS2016

Utilizing the ISS Mission as a Testbed to Develop Cognitive Communications Systems

The ISS provides an excellent opportunity for pioneering artificial intelligence software to meet the challenges of real-time communications (comm) link management. This opportunity empowers the ISS Program to forge a testbed for developing cognitive communications systems for the benefit of the ISS mission, manned Low Earth Orbit (LEO) science programs and future planetary exploration programs. In November, 1998, the Flight Operations Directorate (FOD) started the ISS Antenna Manager (IAM) project to develop a single processor supporting multiple comm satellite tracking for two different antenna systems. Further, the processor was developed to be highly adaptable as it supported the ISS mission through all assembly stages. The ISS mission mandated communications specialists with complete knowledge of when the ISS was about to lose or gain comm link service. The current specialty mandated cognizance of large sun-tracking solar arrays and thermal management panels in addition to the highly-dynamic satellite service schedules and rise/set tables. This mission requirement makes the ISS the ideal communications management analogue for future LEO space station and long-duration planetary exploration missions. Future missions, with their precision-pointed, dynamic, laser-based comm links, require complete autonomy for managing high-data rate communications systems. Development of cognitive communications management systems that permit any crew member or payload science specialist, regardless of experience level, to control communications is one of the greater benefits the ISS can offer new space exploration programs. The IAM project met a new mission requirement never previously levied against US space-born communications systems management: process and display the orientation of large solar arrays and thermal control panels based on real-time joint angle telemetry. However, IAM leaves the actual communications availability assessment to human judgement, which introduces unwanted variability because each specialist has a different core of experience with comm link performance. Because the ISS utilizes two different frequency bands, dynamic structure can be occasionally translucent at one frequency while it can completely interdict service at the other frequency. The impact of articulating structure on the comm link can depend on its orientation at the time it impinges on the link. It can become easy for a human specialist to cross-associate experience at one frequency with experience at the other frequency. Additionally, the specialist's experience is incremental, occurring one nine-hour shift at a time. Only the IAM processor experiences the complete 24x7x365 communications link performance for both communications links but, it has no "learning capability." If the IAM processor could be endowed with a cognitive ability to remember past structure-induced comm link outages, based on its knowledge of the ISS position, attitude, communications gear, array joint angles and tracking accuracy, it could convey such experience to the human operator. It could also use its learned communications link behaviors to accurately convey the availability of future communications sessions. Further, the tool could remember how accurately or inaccurately it predicted availability and correct future predictions based on past performance. The IAM tool could learn frequency-specific impacts due to spacecraft structures and pass that information along as "experience." Such development would provide a single artificial intelligence processor that could provide two different experience bases. If it also "knew" the satellite service schedule, it could distinguish structure blockage from schedule or planet blockage and then quickly switch to another satellite. Alternatively, just as a human operator could judge, a cognizant comm system based on the IAM model could "know" that the blockage is not going to last very long and continue tracking a comm satellite, waiting for it to track away from structure. Ultimately, once this capability was fully developed and tested in the Mission Control Center, it could be transferred on-orbit to support development of operations concepts that include more advanced cognitive communications systems. Future applications of this capability are easily foreseen because even more dynamic satellite constellations with more nodes and greater capability are coming. Currently, the ISS fully employs its high-data-rate return link for harvesting payload science. In the coming months, it will double that data rate and is forecast to fully utilize that capability. Already there is talk of an upgrade that quadruples the current data rate allocated to ISS payload science before the end of its mission and laser comm links have already been tested from the ISS. Every data rate upgrade mandates more complicated and sensitive communications equipment which implies greater expertise invested in the human operator. Future on-orbit cognizant comm systems will be needed to meet greater performance demands aboard larger, far more complicated spacecraft. In the LEO environment, the old-style one-satellite-per-spacecraft operations concept will give way to a new concept of a single customer spacecraft simultaneously using multiple comm satellites. Much more highly-dynamic manned LEO missions with decades of crew members potentially increase the demand for communications link performance. A cognizant on-board communications system will meet advanced communications demands from future LEO missions and future planetary missions. The ISS has fledgling components of future exploration programs, both LEO and planetary. Further, the Flight Operations Directorate, through the IAM project, has already begun to develop a communications management system that attempts to solve advanced problems ideally represented by dynamic structure impacting scheduled satellite service. With an earnest project to integrate artificial intelligence into the IAM processor, the ISS Program could develop a cognizant communications system that could be adapted and transferred to future on-orbit avionics designs.

Jackson, Dan↗
DOE OSTI2020

Performance study of a novel dew point evaporative cooler in the climate of central Europe using building simulation tools

This paper presents the performance research of a hybrid air conditioning system (System II) equipped with novel dew point evaporative cooler (DPIEC) for a retail building located in temperate climatic conditions. The new cooler has a dedicated, adaptable structure that maximizes its performance in the climate conditions of central Europe. The unit can operate as a typical regenerative air cooler when outdoor air is drier than indoor air, it can operate as a counter-flow heat recovery unit when indoor conditions are more dry than outdoor and it can operate as a combination of both arrangements. The year-round, hourly-stepped building energy simulations were carried-out using a prognostic tool of energy consumption. The novel dew point evaporative cooler application potential was established using the black-box model based on regression equations was established based on experimental tests on a prototype of novel DPIEC. The hybrid system operation was compared to the typical air handling unit equipped with a standard energy wheel for heat recovery (System I). Presented research shows that DPIEC can cover about 95% of total cooling loads while the energy wheel covers only 9% of total cooling load. System II allows us to save 65% of seasonal electricity consumption comparing to System I. It comes from the fact that during most of the cooling season DPIEC is in operation and it covers most of the cooling loads without the need to switch the chilled water system.

Air conditioning↗
DOE OSTI2022

Shade triggers posttranscriptional PHYTOCHROME-INTERACTING FACTOR-dependent increases in H3K4 trimethylation

The phytochrome (phy)-PHYTOCHROME-INTERACTING FACTOR (PIF) sensory module perceives and transduces light signals to direct target genes (DTGs), which then drive the adaptational responses in plant growth and development appropriate to the prevailing environment. These signals include the first exposure of etiolated seedlings to sunlight upon emergence from subterranean darkness and the change in color of the light that is filtered through, or reflected from, neighboring vegetation (“shade”). Previously, we identified three broad categories of rapidly signal-responsive genes: those repressed by light and conversely induced by shade; those repressed by light, but subsequently unresponsive to shade; and those responsive to shade only. Here, we investigate the potential role of epigenetic chromatin modifications in regulating these contrasting patterns of phy-PIF module-induced expression of DTGs in Arabidopsis (Arabidopsis thaliana). Using RNA-seq and ChIP-seq to determine time-resolved profiling of transcript and histone 3 lysine 4 trimethylation (H3K4me3) levels, respectively, we show that, whereas the initial dark-to-light transition triggers a rapid, apparently temporally coincident decline of both parameters, the light-to-shade transition induces similarly rapid increases in transcript levels that precede increases in H3K4me3 levels. Together with other recent findings, these data raise the possibility that, rather than being causal in the shade-induced expression changes, H3K4me3 may function to buffer the rapidly fluctuating shade/light switching that is intrinsic to vegetational canopies under natural sunlight conditions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1988

Three degree-of-freedom force feedback control for robotic mating of umbilical lines

The use of robotic manipulators for the mating and demating of umbilical fuel lines to the Space Shuttle Vehicle prior to launch is investigated. Force feedback control is necessary to minimize the contact forces which develop during mating. The objective is to develop and demonstrate a working robotic force control system. Initial experimental force control tests with an ASEA IRB-90 industrial robot using the system's Adaptive Control capabilities indicated that control stability would by a primary problem. An investigation of the ASEA system showed a 0.280 second software delay between force input commands and the output of command voltages to the servo system. This computational delay was identified as the primary cause of the instability. Tests on a second path into the ASEA's control computer using the MicroVax II supervisory computer show that time delay would be comparable, offering no stability improvement. An alternative approach was developed where the digital control system of the robot was disconnected and an analog electronic force controller was used to control the robot's servosystem directly, allowing the robot to use force feedback control while in rigid contact with a moving three-degree-of-freedom target. An alternative approach was developed where the digital control system of the robot was disconnected and an analog electronic force controller was used to control the robot's servo system directly. This method allowed the robot to use force feedback control while in rigid contact with moving three degree-of-freedom target. Tests on this approach indicated adequate force feedback control even under worst case conditions. A strategy to digitally-controlled vision system was developed. This requires switching between the digital controller when using vision control and the analog controller when using force control, depending on whether or not the mating plates are in contact.

Fullmer, R. Rees↗
DOE OSTI2020

Dynamic metabolic reprogramming in dendritic cells: An early response to influenza infection that is essential for effector function

Infection with the influenza virus triggers an innate immune response that initiates the adaptive response to halt viral replication and spread. However, the metabolic response fueling the molecular mechanisms underlying changes in innate immune cell homeostasis remain undefined. Although influenza increases parasitized cell metabolism, it does not productively replicate in dendritic cells. To dissect these mechanisms, we compared the metabolism of dendritic cells to that of those infected with active and inactive influenza A virus and those treated with toll-like receptor agonists. Using quantitative mass spectrometry, pulse chase substrate utilization assays and metabolic flux measurements, we found global metabolic changes in dendritic cells 17 hours post infection, including significant changes in carbon commitment via glycolysis and glutaminolysis, as well as mitochondrial respiration. Influenza infection of dendritic cells led to a metabolic phenotype distinct from that induced by TLR agonists, with significant resilience in terms of metabolic plasticity. We identified c-Myc as one transcription factor modulating this response. Restriction of c-Myc activity or mitochondrial substrates significantly changed the immune functions of dendritic cells, such as reducing motility and T cell activation. Transcriptome analysis of inflammatory dendritic cells isolated following influenza infection showed similar metabolic reprogramming occurs in vivo. Thus, early in the infection process, dendritic cells respond with global metabolic restructuring, that is present in inflammatory lung dendritic cells after infection, and this is important for effector function. These findings suggest metabolic switching in dendritic cells plays a vital role in initiating the immune response to influenza infection.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2010

Adapting ASPEN for Orbital Express

By studying the Orbital Express mission, modeling the spacecraft and scenarios, and testing the system, a technique has been developed that uses recursive decomposition to represent procedural actions declaratively, schema-level uncertainty reasoning to make uncertainty reasoning tractable, and lightweight, natural language processing to automatically parse procedures to produce declarative models. Schema-level uncertainty reasoning has, at its core, the basic assumption that certain variables are uncertain, but not independent. Once any are known, then the others become known. This is important where a variable is uncertain for an action and many actions of the same type exist in the plan. For example, if the number of retries to purge pump lines was unknown (but bounded), and each attempt required a sub-plan, then, once the correct number of attempts required for a purge was known, it would likely be the same for all subsequent purges. This greatly reduces the space of plans that needs to be searched to ensure that all executions are feasible. To accommodate changing scenario procedures, each is ingested into a tabular format in temporal order, and a simple natural-language parser is used to read each step and to derive the impact of that step on memory, power, and communications. Then an ASPEN (Activity Scheduling and Planning Environment) model is produced based on this analysis. The model is tested and further changed by hand, if necessary, to reflect the actual procedure. This results in a great savings of time used for modeling procedures. Many processes that need to be modeled in ASPEN (a declarative system) are, in fact, procedural. ASPEN includes the ability to model activities in a hierarchical fashion, but this representation breaks down if there is a practically unbounded number of sub-activities and decomposition topologies. However, if recursive decomposition is allowed, HTN-like encodings are enabled to represent most procedural phenomena. For example, if a switch requires a variable (but known at the time of the attempt) number of attempts to switch on, one can recurse on the number of remaining switch attempts and decompose into either the same switching activity with one less required attempt, or not decompose at all (or decompose into a dummy task), resulting in the end of the decomposition. In fact, any bounded procedural behavior can be modeled using recursive decompositions assuming that the variables impinging the disjunctive decomposition decision are computable at the time that the decision is made. This enables one to represent tasks that are controlled outside of the scheduler, but that the scheduler must accommodate, without requiring one to give a declarative model of the procedural behavior.

Chouinard, Caroline↗
DOE OSTI2022

Recognition competes with hydration in anion-triggered monolayer formation of cyanostar supra-amphiphiles at aqueous interfaces

The triggered self-assembly of surfactants into organized layers at aqueous interfaces is important for creating adaptive nanosystems and understanding selective ion extraction. While these transformations require molecular recognition, the underlying driving forces are modified by the local environment in ways that are not well understood. Herein, we investigate the role of ion binding and ion hydration using cyanosurf, which is composed of the cyanostar macrocycle, and its binding to anions that are either size-matched or mis-matched and either weakly or highly hydrated. We utilize the supra-amphiphile concept where anion binding converts cyanosurf into a charged and amphiphilic complex triggering its self-organization into monolayers at the air–water interface. Initially, cyanosurf forms aggregates at the surface of a pure water solution. When the weakly hydrated and size-matched hexafluorophosphate (PF 6 - ) and perchlorate (ClO 4 - ) anions are added, the macrocycles form distinct monolayer architectures. Surface-pressure isotherms reveal significant reorganization of the surface-active molecules upon anion binding while infrared reflection absorption spectroscopy show the ion-bound complexes are well ordered at the interface. Vibrational sum frequency generation spectroscopy shows the water molecules in the interfacial region are highly ordered in response to the charged monolayer of cyanosurf complexes. Consistent with the importance of recognition, we find the smaller mis-matched chloride does not trigger the transformation. However, the size-matched phosphate (H 2 PO 4 - ) also does not trigger monolayer formation indicating hydration inhibits its interfacial binding. These studies reveal how anion-selective recognition and hydration both control the binding and thus the switching of a responsive molecular interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Thiol post-translational modifications modulate allosteric regulation of the OpcA–G6PDH complex through conformational gate control

In cyanobacteria, the redox-sensitive protein OpcA acts as a metabolic switch for G6PDH, enabling rapid adjustment of reducing power generation from glycogen catabolism and thereby precisely regulating carbon flux between anabolic and catabolic pathways. Although redox-sensitive cysteines in OpcA are known to regulate G6PDH, the mechanisms by which redox post-translational modifications (PTMs) on OpcA control G6PDH structure and activity remain unclear. Here, we combine computational modeling with experimental redox proteomics in Synechococcus elongatus PCC 7942 to dissect this mechanism. Experimentally, redox proteome analysis revealed differential redox PTM patterns, particularly on cysteines within the G6PDH-binding site of OpcA. These environmentally sensitive PTM changes at the interface suggest that thiol modifications in this region form a key regulatory node. More broadly, redox proteomics identified site-specific cysteine modifications under light/dark transitions and circadian cycling, linking distinct redox regimes to discrete PTM states. We employed PTM-Psi simulations to show that thiol PTMs near the OpcA–G6PDH interface are critical for allosteric regulation of G6PDH. The thiol PTMs on OpcA affect a putative gate region in G6PDH for substrate ingress and product egress as well as key hydrogen-bond networks within the active site. We infer that PTMs on OpcA tune the conformational landscapes of individual G6PDH subunits toward functionally relevant configurations according to environmental gradients, biasing the enzyme toward catalytically favorable states. Together, our results reveal a molecular mechanism in which thiol PTMs on OpcA modulate G6PDH structure and function through PTM-induced reorganization of conformational dynamics and allosteric communication. These findings demonstrate that PTM-level regulation provides a critical control layer from genotypes to phenotypes that enables cyanobacteria to rapidly adapt to environmental fluctuations through precise metabolic fine-tuning.

Allosteric regulation↗
DOE OSTI2024

2D-EFICACY: Control of Metastable 2D Carbide[1]Chalcogenide Heterolayers: Strain and Moire Engineering

The experimental isolation of graphene led to the discovery of an entirely new world of two-dimensional (2D) materials in which the 2D nature often leads to emergent behaviors not seen in bulk systems. 2D transition metal dichalcogenides (TMDs) exhibit physico-chemical properties that depend on the transition metal, polymorph, thickness, and presence and type of defects. Recently, a group of thin (10-100nm) transition metal carbides (TMCs), such as Mo2C, has been synthesized that exhibit a thickness-dependent superconducting critical temperature (Tc). These thin TMCs are different from MXenes, another class of 2D materials consisting of few layers of nitrides or carbides (<5nm) produced by chemical etching and delamination. The goal of this renewal proposal is to combine experiment and computation to synthesize and elucidate the guiding principles that control the growth, orientation and strain of heterostacks of thin TMCs and TMDs composed with Nb, Ti and W. We expect to stabilize metastable hybrid phases of TMCs sandwiched between TMDs (H-TMD/Cs) with unprecedented physico-chemical properties. As part of previous DOE-funded work by the Terrones/Sinnott groups, thin (10-100 nm thick) Mo2C flakes were successfully synthesized by chemical vapor deposition (CVD). By subsequently exposing Mo2C to H2S, partial chalcogenization was achieved, resulting in heterostacks of MoCx phases and MoS2. The formation of MoS2 led to a deficiency of Mo atoms in the underlying Mo2C, resulting in an inhomogeneous phase change from α-Mo2C to γ’-MoCx and then to γ-MoC. The γ’-MoCx is a strained metastable phase and the heterostack of all three phases demonstrated an increased Tc relative to that of α-Mo2C, from 4 to 6K; its interleaved layered structure consisting of superconducting and semiconducting phases is ideal for future studies of Josephson junction series arrays. Moiré patterns in these heterostacked systems could result in new phenomena, as moiré patterns in bilayer graphene showed unconventional superconductivity and moiré excitons have been observed in twisted TMD heterobilayers. The scientific hypothesis of the proposed synergistic computational and experimental research is that orientation and strain control within confined thin metastable TMCs, sandwiched by stable phases of TMCs and layered TMDs, will depend on kinetic and thermodynamic “knobs” that include fast temperature changes, chalcogen diffusion through preferred crystallographic planes, reaction times, pressure, reactive atmosphere, precursors, and surfactants, which will also tailor properties such as superconductivity, magnetism, ferroelectricity, piezoelectricity, and catalytic performance. We will develop the guiding principles for the synthesis and stabilization of metastable H-TMD/Cs based on Nb, Ti and W. In order to validate the hypothesis, four tasks are proposed: The first task will synthesize ultra-thin TMCs based on Nb, W and Ti, by: 1) adapting the CVD method used for Mo2C, 2) plasma assisted CVD, 3) defect-mediated CVD processes, and 4) cryo-milling of carbide powders. The second task will accomplish the synthesis and basic physico-chemical characterizations of H-TMD/Cs by chalcogenization of the materials synthesized in task one, and by carbonization of TMDs. H-TMD/Cs will also be investigated for their suitability in energy conversion applications such as supercapacitors, Li and multivalent ion batteries, and electrocatalysts, topics of interest to DoE. These tasks will be carried out in close conjunction with density functional theory (DFT) calculations with insights into energetics, lattice parameters, stability, phase diagrams, band structures, and density of states of H-TMD/Cs. The third task will characterize and evaluate strain and moiré patterns at the interfaces of different H-TMD/Cs by high-resolution scanning transmission electron microscopy (HR-STEM), scanning tunneling microscopy (STM), and conductive tip atomic force microscopy. Nudged elastic band calculations with DFT will be performed to understand the chalcogen diffusion process, which will provide insights into the interfaces between different phases of TMCs and TMDs. The fourth task aims at quantifying the stability and dynamics of H-TMD/Cs by in-situ TEM and Raman studies under heating, strain, and electrical biasing. Phonon calculations using DFT will provide a basis for interpreting Raman spectra. This coherent framework involving synthesis, characterization, and computation will result in a broad scientific impact for energy related applications. The ability to develop new H-TMD/Cs will enhance a range of applications that include batteries, catalysts, switches, sensors, quantum computing components and smart coatings.

2-Dimensional materials↗
DOE OSTI2024

2D-EFICACY: Control of Metastable 2D Carbide Chalcogenide Heterolayers: Strain and Moire Engineering

The experimental isolation of graphene led to the discovery of an entirely new world of two-dimensional (2D) materials in which the 2D nature often leads to emergent behaviors not seen in bulk systems. 2D transition metal dichalcogenides (TMDs) exhibit physico-chemical properties that depend on the transition metal, polymorph, thickness, and presence and type of defects. Recently, a group of thin (10-100nm) transition metal carbides (TMCs), such as Mo 2 C, has been synthesized that exhibit a thickness-dependent superconducting critical temperature (Tc). These thin TMCs are different from MXenes, another class of 2D materials consisting of few layers of nitrides or carbides (<5nm) produced by chemical etching and delamination. The goal of this renewal proposal is to combine experiment and computation to synthesize and elucidate the guiding principles that control the growth, orientation and strain of heterostacks of thin TMCs and TMDs composed with Nb, Ti and W. We expect to stabilize metastable hybrid phases of TMCs sandwiched between TMDs (H-TMD/Cs) with unprecedented physico-chemical properties. As part of previous DOE-funded work by the Terrones/Sinnott groups, thin (10-100 nm thick) Mo 2 C flakes were successfully synthesized by chemical vapor deposition (CVD). By subsequently exposing Mo 2 C to H 2 S, partial chalcogenization was achieved, resulting in heterostacks of MoCx phases and MoS 2 . The formation of MoS 2 led to a deficiency of Mo atoms in the underlying Mo 2 C, resulting in an inhomogeneous phase change from α-Mo 2 C to γ’-MoCx and then to γ-MoC. The γ’-MoCx is a strained metastable phase and the heterostack of all three phases demonstrated an increased Tc relative to that of α-Mo 2 C, from 4 to 6K; its interleaved layered structure consisting of superconducting and semiconducting phases is ideal for future studies of Josephson junction series arrays. Moiré patterns in these heterostacked systems could result in new phenomena, as moiré patterns in bilayer graphene showed unconventional superconductivity and moiré excitons have been observed in twisted TMD heterobilayers. The scientific hypothesis of the proposed synergistic computational and experimental research is that orientation and strain control within confined thin metastable TMCs, sandwiched by stable phases of TMCs and layered TMDs, will depend on kinetic and thermodynamic “knobs” that include fast temperature changes, chalcogen diffusion through preferred crystallographic planes, reaction times, pressure, reactive atmosphere, precursors, and surfactants, which will also tailor properties such as superconductivity, magnetism, ferroelectricity, piezoelectricity, and catalytic performance. We will develop the guiding principles for the synthesis and stabilization of metastable H-TMD/Cs based on Nb, Ti and W. In order to validate the hypothesis, four tasks are proposed: The first task will synthesize ultra-thin TMCs based on Nb, W and Ti, by: 1) adapting the CVD method used for Mo 2 C, 2) plasma assisted CVD, 3) defect-mediated CVD processes, and 4) cryo-milling of carbide powders. The second task will accomplish the synthesis and basic physico-chemical characterizations of H-TMD/Cs by chalcogenization of the materials synthesized in task one, and by carbonization of TMDs. H-TMD/Cs will also be investigated for their suitability in energy conversion applications such as supercapacitors, Li and multivalent ion batteries, and electrocatalysts, topics of interest to DoE. These tasks will be carried out in close conjunction with density functional theory (DFT) calculations with insights into energetics, lattice parameters, stability, phase diagrams, band structures, and density of states of H-TMD/Cs. The third task will characterize and evaluate strain and moiré patterns at the interfaces of different H-TMD/Cs by high-resolution scanning transmission electron microscopy (HR-STEM), scanning tunneling microscopy (STM), and conductive tip atomic force microscopy. Nudged elastic band calculations with DFT will be performed to understand the chalcogen diffusion process, which will provide insights into the interfaces between different phases of TMCs and TMDs. The fourth task aims at quantifying the stability and dynamics of H-TMD/Cs by in-situ TEM and Raman studies under heating, strain, and electrical biasing. Phonon calculations using DFT will provide a basis for interpreting Raman spectra. This coherent framework involving synthesis, characterization, and computation will result in a broad scientific impact for energy related applications. The ability to develop new H-TMD/Cs will enhance a range of applications that include batteries, catalysts, switches, sensors, quantum computing components and smart coatings.

2-Dimensional Materials↗
DOE OSTI2024

HarDWR - Harmonized Water Rights Records

A dataset within the Harmonized Database of Western U.S. Water Rights (HarDWR). For a detailed description of the database, please see the meta-record v2.0. Changelog v2.0 - Recalculated based on data sourced from WestDAAT - Changed using a Site ID column to identify unique records to using aa combination of Site ID and Allocation ID - Removed the Water Management Area (WMA) column from the harmonized records. The replacement is a separate file which stores the relationship between allocations and WMAs. This allows for allocations to contribute to water right amounts to multiple WMAs during the subsequent cumulative process. - Added a column describing a water rights legal status - Added "Unspecified" was a water source category - Added an acre-foot (AF) column - Added a column for the classification of the right's owner v1.02 - Added a .RData file to the dataset as a convenience for anyone exploring our code. This is an internal file, and the one referenced in analysis scripts as the data objects are already in R data objects. v1.01 - Updated the names of each file with an ID number less than 3 digits to include leading 0s v1.0 - Initial public release Description Here we present an updated database of Western U.S. water right records. This database provides consistent unique identifiers for each water right record, and a consistent categorization scheme that puts each water right record into one of seven broad use categories. These data were instrumental in conducting a study of the multi-sector dynamics of inter-sectoral water allocation changes though water markets (Grogan et al., *in review*). Specifically, the data were formatted for use as input to a process-based hydrologic model, Water Balance Model (WBM), with a water rights module (Grogan et al., *in review*). While this specific study motivated the development of the database presented here, water management in the U.S. West is a rich area of study (e.g., Anderson and Woosly, 2005; Tidwell, 2014; Null and Prudencio, 2016; Carney et al., 2021) so releasing this database publicly with documentation and usage notes will enable other researchers to do further work on water management in the U.S. West. We produced the water rights database presented here in four main steps: (1) data collection, (2) data quality control, (3) data harmonization, and (4) generation of cumulative water rights curves. Each of steps (1)-(3) had to be completed in order to produce (4), the final product that was used in the modeling exercise in Grogan et al. (*in review*). All data in each step is associated with a spatial unit called a Water Management Area (WMA), which is the unit of water right administration utilized by the state in which the right came from. Steps (2) and (3) required use to make assumptions and interpretation, and to remove records from the raw data collection. We describe each of these assumptions and interpretations below so that other researchers can choose to implement alternative assumptions an interpretation as fits their research aims. Motivation for Changing Data Sources The most significant change has been a switch from collecting the raw water rights directly from each state to using the water rights records presented in WestDAAT, a product of the Water Data Exchange (WaDE) Program under the Western States Water Council (WSWC). One of the main reasons for this is that each state of interest is a member of the WSWC, meaning that WaDE is partially funded by these states, as well as many universities. As WestDAAT is also a database with consistent categorization, it has allowed us to spend less time on data collection and quality control and more time on answering research questions. This has included records from water right sources we had previously not known about when creating v1.0 of this database. The only major downside to utilizing the WestDAAT records as our raw data is that further updates are tied to when WestDAAT is updated, as some states update their public water right records daily. However, as our focus is on cumulative water amounts at the regional scale, it is unlikely most records updates would have a significant effect on our results. The structure of WestDAAT led to several important changes to how HarWR is formatted. The most significant change is that WaDE has calculated a field known as `SiteUUID`, which is a unique identifier for the Point of Diversion (POD), or where the water is drawn from. This separate from `AllocationNativeID`, which is the identifier for the allocation of water, or the amount of water associated with the water right. It should be noted that it is possible for a single site to have multiple allocations associated with it and for an allocation to be able to be extracted from multiple sites. The site-allocation structure has allowed us to adapt a more consistent, and hopefully more realistic, approach in organizing the water right records than we had with HarDWR v1.0. This was incredibly helpful as the raw data from many states had multiple water uses within a single field within a single row of their raw data, and it was not always clear if the first water use was the most important, or simply first alphabetically. WestDAAT has already addressed this data quality issue. Furthermore, with v1.0, when there were multiple records with the same water right ID, we selected the largest volume or flow amount and disregarded the rest. As WestDAAT was already a common structure for disparate data formats, we were better able to identify sites with multiple allocations and, perhaps more importantly, allocations with multiple sites. This is particularly helpful when an allocation has sites which cross WMA boundaries, instead of just assigning the full water amount to a single WMA we are now able to divide the amount of water between the number of relevant WMAs. As it is now possible to identify allocations with water used in multiple WMAs, it is no longer practical to store this information within a single column. Instead the stAllocationToWMATab.csv file was created, which is an allocation by WMA matrix containing the percent Place of Use area overlap with each WMA. We then use this percentage to divide the allocation's flow amount between the given WMAs during the cumulation process to hopefully provide more realistic totals of water use in each area. However, not every state provides areas of water use, so like HarDWR v1.0, a hierarchical decision tree was used to assign each allocation to a WMA. First, if a WMA could be identified based on the allocation ID, then that WMA was used; typically, when available, this applied to the entire state and no further steps were needed. Second was the spatial analysis of Place of Use to WMAs. Third was a spatial analysis of the POD locations to WMAs, with the assumption that allocation's POD is within the WMA it should belong to; if an allocation still had multiple WMAs based on its POD locations, then the allocation's flow amount would be divided equally between all WMAs. The fourth, and final, process was to include water allocations which spatially fell outside of the state WMA boundaries. This could be due to several reasons, such as coordinate errors / imprecision in the POD location, imprecision in the WMA boundaries, or rights attached with features, such as a reservoir, which crosses state boundaries. To include these records, we decided for any POD which was within one kilometer of the state's edge would be assigned to the nearest WMA. Other Changes WestDAAT has Allowed In addition to a more nuanced and consistent method of assigning water right's data to WMAs, there are other benefits gained from using the WestDAAT dataset. Among those is a consistent categorization of a water right's legal status. In HarDWR v1.0, legal status was effectively ignored, which led to many valid concerns about the quality of the database related to the amounts of water the rights allowed to be claimed. The main issue was that rights with legal status' such as "application withdrawn", "non-active", or "cancelled" were included within HarDWR v1.0. These, and other water rights status' which were deemed to not be in use have been removed from this version of the database. Another major change has been the addition of the "unspecified water source category. This is water that can come from either surface water or groundwater, or the source of which is unknown. The addition of this source category brings the total number of categories to three. Due to reviewer feedback, we decided to add the acre-foot (AF) column so that the data may be more applicable to a wider audience. We added the ownerClassification column so that the data may be more applicable to a wider audience. File Descriptions The dataset is a series of various files organized by state sub-directories. In addition, each file begins with the state's name, in case the file is separate from its sub-directory for some reason. After the state name is the text which describes the contents of the file. Here is each file described in detail. Note that st is a placeholder for the state's name. stFullRecords_HarmonizedRights.csv: A file of the complete water records for each state. The column headers for each of this type of file are: state - The name of the state to which the allocations belong to. FIPS - The two digit numeric state ID code. siteID - The site location ID for POD locations. A site may have multiple allocations, which are the actual amount of water which can be drawn. In a simplified hypothetical, a farm stead may have an allocation for "irrigation" and an allocation for "domestic" water use, but the water is drawn from the same pumping equipment. It should be noted that many of the site ID appear to have been added by WaDE, and therefore may not be recognized by a given state's water rights database. allocationID - The allocation ID for the water right. For most states this is the water right ID, and what is recommended to use should a right be looked up on a given state's water rights database. The water amounts associated with these IDs tend to be finer scaled than those associated with siteID. It should be noted that some allocations may be extracted from multiple sites, particularly for larger Places of Use. ownerClassification - A classification of the types of owners for water rights. The most common is `Private` which incorporates a wide range of entities. Several classifications would be grouped into a government category, most of which are for the U.S. Federal Government. These allocations could be listed as "Federal", "United States of America", or as the names of any number of federal agencies. The last major grouping of entities is for "Native American"s. priorityDate - The date we use as the water right priority date for our modeling analysis. This is the legal priority date when it is available. However, for some rights, specifically from California and New Mexico, we used a pseudo priority date (e.g. well completion date or start of well drilling date) when a legal priority date was not available. The most questionable dates come from New Mexico, where the only date associated with certain water right records was the date the allocation was recorded in the database. As the allocation record creation tended to be within a few months of the filing of the application of the water right, from manually double checking the water rights, and our analysis focuses on aggregating water rights on the timescale of years, we determined it was acceptable to use such dates to include as many records as possible. primaryBeneficialUse - From the numerous state water use categories, WaDE categorized them into 21 categories WestDAAT. This column is the original WaDE category for the primary water use at the PoD site. allocationBeneficialUse - From the numerous state water use categories, WaDE categorized them into 21 categories for WestDAAT. This column is the original WaDE category

Economics↗
NASA NTRS1995

NASA Tech Briefs, November 1995

The contents include: 1) Mission Accomplished; 2) Resource Report: Marshall Space Flight Center; 3) NASA 1995 Software of the Year Award; 4) Microbolometers Based on Epitaxial YBa2Cu3O(sub 7-x) Thin Films; 5) Garnet Random-Access Memory; 6) Fabrication of SNS Weak Links on SOS Substrates; 7) High-Voltage MOSFET Switching Circuit; 8) Asymmetric Switching for a PWM H-Bridge Power Circuit; 9) Better Ohmic Contacts for InP Semiconductor Devices; 10) Low-Bandgap Thermovoltaic Materials and Devices; 11) Digital Frequency-Differencing Circuit; 12) Imaging Magnetometer; 13) Computer-Assisted Monitoring of a Complex System; 14) Buffered Telemetry Demodulator; 15) Compact Multifunction Inspection Head; 16) Optical Detection of Fractures in Ceramic Diaphragms; 17) Eddy-Current Detection of Cracks in Reinforced Carbon/Carbon; 18) Apparent Thermal Conductivity of Multilayer Insulation; 19) Optimizing Misch-Metal Compositions in Metal Hydride Anodes; 20) Device for Sampling Surface Contamination; 21) Probabilistic Failure Assessment for Fatigue; 22) Probabilistic Fatigue and Flaw-Propagation Analysis; 23) Windows Program for Driving the TDU-850 Printer; 24) Subband/Transform MATLAB Functions for Processing Images; 25) Computing Equilibrium Chemical Compositions; 26) Program Processes Thermocouple Readings; 27) ICAN-Second-Generation Integrated Composite Analyzer; 28) Integrated Composite Analyzer with Damping Capabilities; 29) Computing Efficiency of Transfer of Microwave Power; 30) Program Calculates Power Demands of Electronic Designs; 31) Cost-Estimation Program; 32) Program Estimates Areas Required by Electronic Designs; 33) Program to Balance Mapped Turbopump Assemblies; 34) BiblioTech; 35) Controlling Mirror Tilt With a Bimorph Actuator; 36) Burst-Disk Device Simulates Effect of Pyrotechnic Device; 37) Bearing-Mounting Concept Accommodates Thermal Expansion; 38) Parallel-Plate Acoustic Absorbers for Hot Environments; 39) Adjustable-Length Strut Withstands Large Cyclic Loads; 40) Tool Indicates Contact Angles in Bearing Raceways; 41) Gravity Slides With Magnetic Braking; 42) High-Torque, Lightweight, Pneumatically Driven Wrench for Small Spaces; 43) Device for Testing Compatibility of an O-Ring; 44) Magnetic Heat Pump Containing Flow Diverters; 45) Variable-Tilt Helicopter Rotor Mast; 46) "Beach-Ball" Robotic Rovers; 47) Apparatus Would Measure Temperatures of Ball Bearings; 48) Flexible Borescope for Inspecting Ducts; 49) Texturing Copper To Reduce Secondary Emission of Electrons; 50) Automated Laser Cutting in Three Dimensions; 51) Algorithm Helps Monitor Engine Operation; 52) Flexible Revision of Data-Processing Communications; 53) Software for Managing the Use of Land; 54) Thermal Strap Increases Cryocooling Efficiency; 55) Reversible Nut With Engagement Indication; 56) Control Algorithms for Kinematically Redundant Manipulators; 57) Computed Hydrogen-Flow Splits in a Rocket Engine; 58) Pressure and Thermal Modeling of Rocket Launches; 59) Field of View of a Spacecraft Antenna: Analysis and Software; 60) Digital Controller for Laser-Beam-Steering Subsystem; 61) More About Beam-Steering Subsystem for Laser Communication; 62) Digital Controller for Laser-Beam-Steering Subsystem: Part 2; 63) Interface Circuit Board for Space-Shuttle Communications; 64) Automated Planning of Spacecraft Telecommunications; 65) Artifacts of Spectral Analysis of Instrument Readings; 66) Neural-Network Controller for Vibration Suppression; 67) Adaptive Finite-Element Computation in Fracture Mechanics; 68) Attitude Control for the Cassini Spacecraft; 69) Analytical Model for Fluid Dynamics in a Microgravity Environment; 70) Study of Rocket-Engine Joints Bonded by NVCU/NARloy-Z; 71) Improved Silicon Nitride for Advanced Heat Engines; 72) Parameters for Welding Aluminum/Lithium Alloys; 73) Lightweight Composite Intertank Structure; 74) Foil Patches Seal Small Vacuum Leaks; 75) Data Base on Cables and Connectors; 76) Effect of Clock Mode on Radiation Hardnessf an ADC; and 77) Fault-Tolerant Control for a Robotic Inspection System.

Source record↗
DOE OSTI2021

Development of NDE/NDT Tools for High-Volume & High-Speed Inspection of CFRP Structures in Automotive Manufacturing

Main advantages of the air-coupled ultrasound testing (ACUT) and electromagnetic testing (EMT) techniques for NDE of CFRP composites were non-contact sensing, scalability for high-speed inspection, cost-effectiveness, and non-hazardous operation. Despite these advantages, no systems that would satisfy the project requirements were commercially available. Hence, one of the major efforts of the Michigan State University (MSU) team at the initial stage of the project was to close this technological gap by developing, optimizing, and validating array sensors that would provide sufficient sensitivity, spatial coverage, and resolution for robust defect detection. Optimization of the ACUT and EMT sensor designs was performed using experimentally validated finite element models. Initial experiments using array probes were conducted on relatively flat CFRP samples. In parallel, the MSU team designed and assembled a portable platform with two robotic arms. The robots were equipped with newly designed sensors that enabled high-speed NDE of curved CFRP parts. Presently, the developed robotic platform can be used as a demo/template NDE system, which is easily adaptable to manufacturing environments and in-line NDE. The ACUT NDE system developed by the MSU team used a high-power 4-channel pulser receiver for parallel data acquisition. The array probes were designed by stacking commercially available ACUT transducers, which operated in the frequency range between 100 kHz and 500 kHz. MSU optimized the excitation procedure and developed wave focusing cones so as to reduce the crosstalk between the transducers and to provide higher pulse repletion frequency (PRF). The through-transmission (TT) and single-side access (SSA) inspection modes were successfully implemented. In the TT-ACUT, structural defects in CFRP were detected by passing ultrasonic waves through the test part. Hence, the ACUT transmitters and receivers needed to be placed on the opposite sides of the test part. In the SSA-ACUT, guided waves (GW) were excited in the test part using the transmitters and were sensed by the receivers from the same side. Multi-channel TT-ACUT and SSA-ACUT provided high-speed NDE, and were successfully validated on CFRP test samples with interlaminar delaminations and other embedded defects The EM techniques developed by the MSU team included: 1) eddy current testing (ECT), 2) capacitive imaging (CI) and hybrid dual-mode imaging. In ECT, structural damage was detected in CFRP using coils sensor arrays. In ECT, the excitation magnetic field is generated by passing an alternating current through a coil, which is placed above the test sample. The excitation field penetrates the conductive sample and induces the eddy currents in its transect. In turn, the eddy currents generate the reaction field, which affects the total field sensed by a coil. Hence, the presence of structural flaws will alter the eddy current flow and the picked-up signal. ECT is mostly sensitive to local changes of the electric conductivity of the test sample, and CFRPs are mostly conductive in the direction of carbon fibers. Hence, ECT was well suited for the detection of fiber damage/fiber irregularities. The MSU team developed printed circuit boards (PCB) with coil sensor arrays optimized for NDE of CFRP. Unlike most commercial probes designed for ECT of metallic structures, the MSU array probes were designed for operation in [1-10] MHz frequency range, which was optimal for low-conductive CFRP. Multiple sensing topologies (coil groups excitation/sensing arrangements) were implemented and successfully validated. Capacitive Imaging (CI) technique developed by MSU was complementary to ECT. In contrast to ECT, which was sensitive to local changes of the electrical conductivity, the CI was sensitive to local changes of the dielectric constant. Therefore, CI could provide information about matrix damage/matrix irregularities in CFRP. The MSU CI sensor arrays were made of multiple circular or rectangular open-plate capacitors printed on PCB. Sensors of this type are not commercially available. In addition to ECT and CI, the MSU team developed a hybrid (dual-mode) inductive/capacitive measurement technique that synergistically combined the benefits of inductive and capacitive sensing for rapid NDE of fiber reinforced polymer (FRP) composite structures. Fiber damage and fiber irregularities in FRPs were detected by configuring hybrid sensors as coil sensors. Similarly, matrix damage, matrix irregularities and interlaminar delaminations were detected by configuring hybrid sensors as capacitive sensors. ECT and CI were performed sequentially by means of electronic switching. Hence, eliminating the need for mounting two separate sensor arrays on the probe. Portable robotic platform was developed by MSU for multi-technique high-speed NDE of CFRP test parts. The platform had two 6-axis robots, which enabled inspection of curved parts in approximately a 6×6×6 ft 3 active scan area. On the software side, the MSU team integrated scripts for NDE hardware control with scripts for robot motion control. MSU also implemented automated path planning for the robots, reconstruction of part’s surfaces via stereovision, 3D rendering of inspection data, and image processing algorithms for enhanced defect detection. Automotive composite parts manufactured by Plasan Composites from Phase I were used to validate the ACUT and EMT techniques on representative testbeds. Among those parts were three X-braces for a Dodge Viper, one composite calibration plaque with known defects at known locations, and four other test sections, including sections from a front splitter, a corner section from a composite hood, and a high-pressure RTM panel made using non crimp fabric. Other test samples included CFRP and GFRP calibration plates with fiber/matrix defects fabricated at MSU/CVRC.

36 MATERIALS SCIENCE↗