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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Essential amino acids in the Plant-Conserved and Class-Specific Regions of cellulose synthases

The Plant-Conserved Region (P-CR) and the Class-Specific Region (CSR) are two plant-unique sequences in the catalytic core of cellulose synthases (CESAs) for which specific functions have not been established. Here, we used site-directed mutagenesis to replace amino acids and motifs within these sequences predicted to be essential for assembly and function of CESAs. We developed an in vivo method to determine the ability of mutated CesA1 transgenes to complement an Arabidopsis (Arabidopsis thaliana) temperature-sensitive root-swelling1 (rsw1) mutant. Replacement of a Cys residue in the CSR, which blocks dimerization in vitro, rendered the AtCesA1 transgene unable to complement the rsw1 mutation. Examination of the CSR sequences from 33 diverse angiosperm species showed domains of high-sequence conservation in a class-specific manner but with variation in the degrees of disorder, indicating a nonredundant role of the CSR structures in different CESA isoform classes. The Cys residue essential for dimerization was not always located in domains of intrinsic disorder. Expression of AtCesA1 transgene constructs, in which Pro417 and Arg453 were substituted for Ala or Lys in the coiled-coil of the P-CR, were also unable to complement the rsw1 mutation. Despite an expected role for Arg457 in trimerization of CESA proteins, AtCesA1 transgenes with Arg457Ala mutations were able to fully restore the wild-type phenotype in rsw1. Our data support that Cys662 within the CSR and Pro417 and Arg453 within the P-CR of Arabidopsis CESA1 are essential residues for functional synthase complex formation, but our data do not support a specific role for Arg457 in trimerization in native CESA complexes.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2011

Full-Scale Turbofan-Engine Turbine-Transfer Function Determination Using Three Internal Sensors

Existing NASA/Honeywell EVNERT full-scale static engine test data is analyzed by using source-separation techniques in order to determine the turbine transfer of the currently sub-dominant combustor noise. The results are used to assess the combustor-noise prediction capability of the Aircraft Noise Prediction Program (ANOPP). Time-series data from three sensors internal to the Honeywell TECH977 research engine is used in the analysis. The true combustor-noise turbine-transfer function is educed by utilizing a new three-signal approach. The resulting narrowband gain factors are compared with the corresponding constant values obtained from two empirical acoustic-turbine-loss formulas. It is found that a simplified Pratt & Whitney formula agrees better with the experimental results for frequencies of practical importance. The 130 deg downstream-direction far-field 1/3-octave sound-pressure levels (SPL) results of Hultgren & Miles are reexamined using a post-correction of their ANOPP predictions for both the total noise signature and the combustion-noise component. It is found that replacing the standard ANOPP turbine-attenuation function for combustion noise with the simplified Pratt & Whitney formula clearly improves the predictions. It is recommended that the GECOR combustion-noise module in ANOPP be updated to allow for a user-selectable switch between the current transmission-loss model and the simplified Pratt & Whitney formula. The NASA Fundamental Aeronautics Program has the principal objective of overcoming today's national challenges in air transportation. The Subsonic Fixed Wing Project's Reduce-Perceived-Noise Technical Challenge aims to develop concepts and technologies to dramatically reduce the perceived aircraft noise outside of airport boundaries. The reduction of aircraft noise is critical to enabling the anticipated large increase in future air traffic.

Hultgren, Lennart S.↗

NASA NTRS1988

Autonomous control systems - Architecture and fundamental issues

A hierarchical functional autonomous controller architecture is introduced. In particular, the architecture for the control of future space vehicles is described in detail; it is designed to ensure the autonomous operation of the control system and it allows interaction with the pilot and crew/ground station, and the systems on board the autonomous vehicle. The fundamental issues in autonomous control system modeling and analysis are discussed. It is proposed to utilize a hybrid approach to modeling and analysis of autonomous systems. This will incorporate conventional control methods based on differential equations and techniques for the analysis of systems described with a symbolic formalism. In this way, the theory of conventional control can be fully utilized. It is stressed that autonomy is the design requirement and intelligent control methods appear at present, to offer some of the necessary tools to achieve autonomy. A conventional approach may evolve and replace some or all of the `intelligent' functions. It is shown that in addition to conventional controllers, the autonomous control system incorporates planning, learning, and FDI (fault detection and identification).

Antsaklis, P. J.↗

DOE OSTI2025

Lignin-Derived Methoxyterephthalates for Performance-Advantaged Polymers and Plasticizers

Lignin-derived aromatic carboxylic acids can be produced from oxidative catalytic processes and are promising building blocks for performance-advantaged bioproducts that leverage their inherent heteroatom functionalities. Here, we synthesize 2-methoxyterephthalate and 2,6-dimethoxyterephthalate derivatives by electrochemical carboxylation of guaiacyl- and syringyl-derived lignin monomers obtained from the oxidative deconstruction of lignin. These methoxylated terephthalates are evaluated as comonomers in poly(ethylene terephthalate) (PET) and as plasticizers that could replace petrochemically-derived isophthalate and phthalate, respectively. Specifically, we copolymerize 2-methoxy- and 2,6-dimethoxyterephthalate with dimethyl terephthalate to form several PET copolymers, both of which enable the properties of PET to be tuned, with an incorporation beyond 25% producing amorphous polyesters. At 10 mol % loading in the copolymers, we demonstrate that the bioderived comonomers exhibit comparable behavior to isophthalic acid, a commonly used comonomer in PET, by lowering the crystallinity and melting temperature. Moreover, methoxyterephthalate esters (2-ethylhexyl and butyl) are compared to phthalate and terephthalate ester counterparts used as poly(vinyl chloride) (PVC) plasticizers. The bioderived plasticizers are comparable to the petroleum-derived incumbents in reducing the glass transition temperature and increasing the thermal stability of PVC. Furthermore, the dimethoxyterephthalic esters are expected to have an extended lifetime in the polymer matrix due to their lower volatility and lower diffusion coefficients calculated by molecular dynamic simulations. These results demonstrate that the isophthalate and phthalate components in polyesters and plasticizers, respectively, could be substituted with biobased methoxyterephthalate derivatives.

09 BIOMASS FUELS↗

NASA NTRS2008

Technical Aspects of the Space Telescope Imaging Spectrograph Repair (STIS-R)

In August 2004, the Hubble Space Telescope (HST) Space Telescope Imaging Spectrograph (STIS) ceased operation, due to a failure in the Side 2 Low Voltage Power Supply (LVPS2). LVPS2 provided power to the entire instrument, including all detectors and mechanisms. Following the LVPS2 failure, a team was assembled to analyze the fault and to determine if STIS repair (STIS-R) was feasible. The team concluded that by replacing a power supply board within LVPS2, STIS could be brought back to full functionality. STIS-R will be conducted during Servicing Mission 4 (SM4), and will consist of replacing the power supply board and a new passive cooling system. STIS-R will restore full function of the instrument with one of the two redundant sides of the instrument. In this presentation, we focus on the technical aspects associated with STISR.

Rinehart, Stephen↗

DOE OSTI2022

Analytic gradients for compressed multistate pair-density functional theory

Photochemical reactions often involve states that are closely coupled due to near degeneracies, for example by proximity to conical intersections. Therefore, a multistate method is used to accurately describe these states; for example, ordinary perturbation theory is replaced by quasidegenerate perturbation theory. Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to approximate the full dynamical correlation energy of strongly correlated systems, and we recently proposed compressed multistate pair-density functional theory (CMS-PDFT) to treat closely coupled states. In the present paper, we report the implementation of analytic gradients for CMS-PDFT in both OpenMolcas and PySCF, and here we illustrate the use of these gradients by applying the method to the excited states of formaldehyde and phenol.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1995

Application of response surface techniques to helicopter rotor blade optimization procedure

In multidisciplinary optimization problems, response surface techniques can be used to replace the complex analyses that define the objective function and/or constraints with simple functions, typically polynomials. In this work a response surface is applied to the design optimization of a helicopter rotor blade. In previous work, this problem has been formulated with a multilevel approach. Here, the response surface takes advantage of this decomposition and is used to replace the lower level, a structural optimization of the blade. Problems that were encountered and important considerations in applying the response surface are discussed. Preliminary results are also presented that illustrate the benefits of using the response surface.

Henderson, Joseph Lynn↗

DOE OSTI2020

Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory

To uncover the way Hartree–Fock exchange brings static correlation error into hybrid Kohn–Sham density functional theory, we compare the potential energy curves of four diatomic molecules, namely, H 2 , F 2 , HF, and NaF, using both restricted and unrestricted Kohn–Sham theory. Here, we find that increasing the percentage of Hartree–Fock exchange significantly increases the static correlation error because Hartree–Fock exchange replaces the ability of local exchange in density functionals to account for the localization effects associated with static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2007

Improving Robotic Operator Performance Using Augmented Reality

The Special Purpose Dexterous Manipulator (SPDM) is a two-armed robot that functions as an extension to the end effector of the Space Station Robotics Manipulator System (SSRMS), currently in use on the International Space Station (ISS). Crew training for the SPDM is accomplished using a robotic hardware simulator, which performs most of SPDM functions under normal static Earth gravitational forces. Both the simulator and SPDM are controlled from a standard robotic workstation using a laptop for the user interface and three monitors for camera views. Most operations anticipated for the SPDM involve the manipulation, insertion, and removal of any of several types of Orbital Replaceable Unit (ORU), modules which control various ISS functions. Alignment tolerances for insertion of the ORU into its receptacle are 0.25 inch and 0.5 degree from nominal values. The pre-insertion alignment task must be performed within these tolerances by using available video camera views of the intrinsic features of the ORU and receptacle, without special registration markings. Since optimum camera views may not be available, and dynamic orbital lighting conditions may limit periods of viewing, a successful ORU insertion operation may require an extended period of time. This study explored the feasibility of using augmented reality (AR) to assist SPDM operations. Geometric graphical symbols were overlaid on one of the workstation monitors to afford cues to assist the operator in attaining adequate pre-insertion ORU alignment. Twelve skilled subjects performed eight ORU insertion tasks using the simulator with and without the AR symbols in a repeated measures experimental design. Results indicated that using the AR symbols reduced pre-insertion alignment error for all subjects and reduced the time to complete pre-insertion alignment for most subjects.

Maida, James C.↗

DOE OSTI2022

Numerical schemes for a multi-species BGK model with velocity-dependent collision frequency

Here, we consider a kinetic description of multi-species gas mixture modeled with Bhatnagar-Gross-Krook (BGK) collision operators, in which the collision frequency varies not only in time and space but also with the microscopic velocity. In this model, the Maxwellians typically used in standard BGK operators are replaced by a generalization of such target functions, which are defined by a variational procedure. In this paper we present a numerical method for simulating this model, which uses an Implicit-Explicit (IMEX) scheme to minimize a certain potential function, mimicking the Lagrange functional that appears in the theoretical derivation. We show that theoretical properties such as conservation of mass, total momentum and total energy as well as positivity of the distribution functions are preserved by the numerical method, and illustrate its usefulness and effectiveness with numerical examples.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Flux-Assisted Boron Chalcogen Mixture (BCM) Method for Synthesizing Mixed Chalcogenide Semiconductors (AkRE 2 Si 2 Se x S 8– x and CaRE 2 Si 2 Se 8 ) ( Ak = Ca and Sr; RE = La, Ce, Pr, Nd, and Sm): Investigation of Their Magnetic and Optical Properties

We report a detailed structural analysis of a series of ten quaternary rare-earth-containing seleno-thiosilicates AkRE 2 Si 2 Se x S 8-x and selenosilicates, CaRE 2 Si 2 Se 8 (Ak = Ca and Sr; RE = La, Ce, Pr, Nd, and Sm). Single crystals were obtained by using the flux-assisted boron chalcogen mixture (BCM) method and single crystal X-ray diffraction was used to determine their structures. All members of the AkRE 2 Si 2 Se x S 8-x and CaRE 2 Si 2 Se 8 series crystallize in the space group R$\bar{3}$c (space group number 167) of the trigonal crystal system. The single-crystal X-ray diffraction analysis revealed a strong preference for Se/S atoms to occupy one vs. the other of the two available sites. Polycrystalline samples were used for magnetic susceptibility and UV–visible diffuse reflectance measurements. Magnetic measurements show that CaCe₂Si₂Se₁.₇₃S₆.₂₇ and CaNd₂Si₂Se₂.₅S₅.₅ are paramagnetic with negative Weiss constants (θ = –60.1 and –26.2). Diffuse reflectance analysis gives optical band gaps of 2.7(1) eV (CaLa₂Si₂Se₂.₃₈S₅.₆₂), 2.2(1) eV (CaCe₂Si₂Se₁.₇₃S₆.₂₇), 2.5(1) eV (CaNd₂Si₂Se₂.₅S₅.₅), and 2.0(1) eV (CaCe₂Si₂Se₈), consistent with density functional theory calculations. By partially or fully replacing S sites with Se it was possible to achieve band gap tuning. Photoluminescence behavior was also investigated for CaCe 2 Si 2 Se 1.73 S 6.27 via irradiation with 375 nm ultraviolet light.

BCM method↗

DOE OSTI2025

Single-Molecule Vibrational Characterization of Binding Geometry Effects on Isocyanide–Metal Interactions

Isocyanide−metal binding is governed by σ-donation and π-back-bonding, which affects the isocyanide stretching energy, a characteristic probe for ligand−metal interactions. While extensive correlations exist between structure and spectroscopy in molecular isocyanide−metal systems, interactions of isocyanide with crystalline metallic surfaces, where ligands often bind in various geometries, remain underexplored. Conventional vibrational spectroscopies such as infrared and Raman spectroscopies lack the molecular-scale resolution to distinguish this binding inhomogeneity. In contrast, inelastic electron tunneling spectroscopy with scanning tunneling microscopy (STM-IETS) directly visualizes ligand adsorption geometries and their vibrational signatures. Using STM-IETS, we investigate a metal-adsorbed m -terphenyl isocyanide ligand and find that the adsorption geometry on Cu(100) induces a significant shift in isocyanide stretching frequency, more prominent than replacing Cu(100) with Ag(111). Density functional theory confirms that this shift arises from atomic-scale variations in coordination environments. This study elucidates how precise binding influences the vibrational fingerprints of isocyanide ligands, an often-overlooked factor in understanding the isocyanide−metal interplay.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

CRADA Final Report: Open Microgrid Platform

Current microgrid control technology is mostly proprietary, expensive, and inflexible. An open-source, vendor-neutral, publish-subscribe controller will significantly lower the barrier to entry for new technologies and market entrants: inverter, battery, and load control manufacturers; cloud and services providers; and energy aggregators. An OpenFMB controller can significantly reduce the acquisition, integration, and ongoing operating and maintenance costs and increase revenue opportunities for energy producers and consumers. It allows distributed energy resource (DER) owners to replace individual DER components as richer-function, lower-cost devices become available or to incorporate new forecast and optimization algorithms as they are developed. A standard, secure, full-function DER field controller will also provide a low-cost means for grid operators to effectively manage the variability and uncertainty of solar photovoltaics (PV). Under the terms of this CRADA, ORNL has worked with Open Energy Solutions (OES) to advance the transition of ORNL’s existing open-source microgrid controller into a platform geared toward mainstream implementation. Using a more prevalent and memory-safe programming language, Rust, OES has converted ORNL’s current generation on-grid optimization into an application more suitable for industry use. The results of the ported optimization were analyzed by inputting the same arguments in both the current-generation and next-generation optimizers and verifying that the results were equivalent.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Chamber Interior Viewing System (CIVS 2.0)

The NIF facility is used to conduct fusion and high-density scientific research. The experiments are conducted inside of a 10-meter diameter vacuum chamber called the “Target Chamber”. The target chamber is covered in ports to permit adding equipment to the exterior. Some of this equipment extends into the target chamber such as the target positioners and diagnostics. Other equipment sits on the surface and looks inward, such as the CIVS system. CIVS stands for Chamber Interior Viewing System. The CIVS system provides simple black and white digital images of the interior of the target chamber in real time. These images are used for positioner alignment, trouble shooting and observing for positioner collision. The views through these cameras need to be clear enough for the operators to safely conduct these tasks. One of the products of the experiments conducted in the target chamber are neutrons. These neutrons expand outward from the center of the target chamber with great energy. If the neutrons hit the sensor chip on a digital camera they will “kill” the sensor pixel where they contact, and the result will be a permanently bright white pixel on the image. Over time these “dead” pixels will build up and make the camera less and less usable providing a “staticky” image. The current solution of replacing the cameras when they become damaged is unsustainable due to both the cameras being out of production and the increased rate of camera failure based upon the increased number and energy of neutrons being generated. Current supplies of the correct camera type are dwindling with no source of replacement and the projected rate of replacement is unsustainable. Without a redesign, the function provided by the current CIVS system will be lost.

42 ENGINEERING↗

DOE OSTI2021

Calibration of the Diffusivity Predictions of Centipede Using Approximate Bayesian Computation and Applications in Nyx (Engineering Scale) and Xolotl-MARMOT (Meso-Scale) Simulations

Fission gas evolution and release in UO 2 nuclear fuel are important fuel performance metrics and occur in several distinct stages: 1) nucleation, growth and resolution of intra-granular bubbles, 2) diffusion to grain boundaries and 3) nucleation and growth of bubbles at grain boundaries, which eventually form a connected network (percolation) enabling release of gas from grain boundaries through connections to triple junctions, grain edges or free surfaces. The NE-SciDAC project is developing several computational tools to model this problem, which are connected in a hierarchical multi-scale framework. The information transfer in the multi-scale framework is a critical step that, in addition to best-estimates, should include uncertainty quantification. Despite taking a first-principles multi-scale approach, there is a need to perform parameter calibration to ensure consistency with available experimental data. In the present study, uncertainty quantification (UQ) and parameter calibration is demonstrated for one of the lower length scale codes in the multi-scale framework (Centipede) and then the results, including instances of the propagated uncertainties, are used in other codes within the framework, specifically Nyx and Xolotl-MARMOT. We calibrated the model parameters in Centipede, a computer code used to predict diffusivities of uranium (U) and xenon (Xe) in the context of the simulation of fission gas in uranium oxide (UO 2 ) nuclear fuel. The Centipede code depends on 183 parameters, all of which are subject to uncertainty. The three data sets used in our calibration effort are taken from the literature. This data is available as a set of measurements, including measurement errors. Our goal is to calibrate a statistical model that predicts both the value of the measurement and the uncertainty associated with the measurement. We perform a Bayesian calibration of the model parameters using a dedicated approximate Bayesian computation (ABC) likelihood function. To avoid excessive computational costs, we replace the expensive Centipede simulation code by a higher-order surrogate model, constructed using only the 9 most important parameters. These important parameters are identified by a preliminary global sensitivity analysis (GSA) study. Among the important parameters are T0 (the temperature at which UO 2 is perfectly stoichiometric) and Hf_pO2 (the temperature dependence of the oxygen (O) partial pressure) that should be considered as operating conditions to be estimated along with the other parameters. We consider two different cases: one where we define one set of these operating conditions for all data sets, and one where we define distinct operating condition parameters for each data set. The Xe diffusivities predicted by the latter case show distinct features that could not be observed in the former. Next, we use the diffusivity predictions by Centipede as input to Nyx, a reduced order fuel performance code focused on gas behavior alone, in order to estimate quantities associated with inter-granular bubble formation at conditions specified by the experiments. Finally, the diffusivities obtained from the calibrated Centipede runs were used in coupled Xolotl-MARMOT simulations of intra- and inter-granular gas evolution. The results are compared to simulations using the baseline diffusivities from Turnbull et al.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Seasonal Cost-Benefit Analysis of Automated Distribution Feeder Upgrades with Advanced Mitigation Technologies

The increasing deployment of distributed solar photovoltaics (DPV) to meet clean energy goals can trigger adverse grid operation issues, such as voltage excursions and the violation of thermal loading constraints of the power delivery elements (e.g., lines and transformers) on the evolving electricity infrastructure. Such integration issues would require distribution upgrades with associated costs to mitigate them and to maintain reliable and resilient grid operating conditions. Traditional distribution network upgrade approaches use a specific single snapshot analysis that is overly conservative. This study considers a multi-time point analysis to capture both moderate (probable bounds) and extreme grid operating conditions using time points such as minimum load with minimum photovoltaics (PV), maximum load with maximum PV, maximum load with minimum PV, and minimum load with maximum PV. Further, this study investigates seasonal variation impacts and associated distribution upgrade costs for a spring season case (March, representing a low load and high PV scenario) and a summer case (July, representing a high load and high PV scenario). Such seasonal analysis will allow system operators to characterize upgrade requirements and associated costs across various periods. Because the spatial distribution of DPV can impact upgrade and associated costs, this study investigates three common DPV deployment scenarios - randomly deployed, close to the substation, and far from the substation - at different penetration levels. Apart from spatial distribution impacts, this project evaluates the techno-economic impacts of the nodal photovoltaic penetration factor (NPPF) for generating the various DPV deployment scenarios at increasing penetration levels. This project investigates the impact of varying nodal PV-to-load ratios using conservative and extreme NPPF values of 3 and 10, respectively. This study investigates the deployment of traditional infrastructure upgrade strategies, such as installing new voltage regulating equipment, transformers and lines replacements, and the activation of advanced inverter functionality (e.g., autonomous volt/VAR) in expanding PV hosting capacity. Existing DPV systems are assumed to operate with the legacy unity power factor, and we considered the possibility of retrofitting such systems with the activation of volt/VAR control as integration standards and regulations continue to evolve to allow such functions. The cost-benefit analysis metrics used in study include distribution upgrade costs, average cost per watt of the upgrade cost, average marginal cost per watt of the upgrade cost, and power losses.

14 SOLAR ENERGY↗

NASA NTRS1965

Thin-film resistors used in functional electronic blocks

Vapor-deposited thin-film resistors replace diffused resistors in R-C tank circuits in a solid state electronic block. This allows an optimum parallel capacitance to be obtained for circuit applications requiring a high resistance and a low capacitance.

Source record↗

NASA NTRS1975

A leading edge heating array and a flat surface heating array - operation, maintenance and repair manual

A general description of the leading edge/flat surface heating array is presented along with its components, assembly instructions, installation instructions, operation procedures, maintenance instructions, repair procedures, schematics, spare parts lists, engineering drawings of the array, and functional acceptance test log sheets. The proper replacement of components, correct torque values, step-by-step maintenance instructions, and pretest checkouts are described.

Source record↗