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NASA NTRS1988

The expanded Lagrangian system for constrained optimization problems

Smooth penalty functions can be combined with numerical continuation/bifurcation techniques to produce a class of robust and fast algorithms for constrained optimization problems. The key to the development of these algorithms is the Expanded Lagrangian System which is derived and analyzed in this work. This parameterized system of nonlinear equations contains the penalty path as a solution, provides a smooth homotopy into the first-order necessary conditions, and yields a global optimization technique. Furthermore, the inevitable ill-conditioning present in a sequential optimization algorithm is removed for three penalty methods: the quadratic penalty function for equality constraints, and the logarithmic barrier function (an interior method) and the quadratic loss function (an interior method) for inequality constraints. Although these techniques apply to optimization in general and to linear and nonlinear programming, calculus of variations, optimal control and parameter identification in particular, the development is primarily within the context of nonlinear programming.

Poore, A. B.↗

DOE OSTI2026

Insights into the mechanisms of NH3 inhibition on Cu-CHA SCR catalysts

This work elucidates the atomic-scale mechanism behind ammonia (NH3) inhibition during the selective catalytic reduction (SCR) of NO? on Cu-CHA catalysts, a key issue limiting low-temperature emission control. Using SCR kinetic analysis, operando electron paramagnetic resonance (EPR) spectroscopy, and density functional theory (DFT), we demonstrate that NH3 inhibition primarily slows the oxidation half-cycle (OHC), while the reduction half-cycle (RHC) remains unaffected. DFT simulations reveal that excess NH3 substantially increases the diffusion barrier for CuI ions, hindering formation of essential CuII-oxo dimer intermediates and thus suppressing OHC kinetics. Operando EPR studies confirm that this inhibition strongly depends on operating temperature and catalyst Cu loading. Our findings highlight strategies to counteract NH3 inhibition, including optimizing Cu loading, precisely managing NH3:NO feed ratios, and enhancing CuI ion mobility through tailored catalyst design and operational adjustments, thereby advancing the efficiency of emission control technologies in automotive applications.

Deka, Dhruba Jyoti↗

NASA NTRS2007

High Temperature Materials for Chemical Propulsion Applications

Radiation or passively cooled thrust chambers are used for a variety of chemical propulsion functions including apogee insertion, reaction control for launch vehicles, and primary propulsion for planetary spacecraft. The performance of these thrust chambers is limited by the operating temperature of available materials. Improved oxidation resistance and increased operating temperatures can be achieved with the use of thermal barrier coatings such as zirconium oxide (ZrO2) and hafnium oxide (HfO2). However, previous attempts to include these materials showed cracking and spalling of the oxide layer due to poor bonding. Current research at NASA's Marshall Space Flight Center (MSFC) has generated unique, high temperature material options for in-space thruster designs that are capable of up to 2500 C operating temperatures. The research is focused on fabrication technologies to form low cost Iridium,qF_.henium (Ir/Re) components with a ceramic hot wall created as an integral, functionally graded material (FGM). The goal of this effort is to further de?celop proven technologies for embedding a protective ceramic coating within the Ir/Re liner to form a robust functional gradient material. Current work includes the fabrication and testing of subscale samples to evaluate tensile, creep, thermal cyclic/oxidation, and thermophysical material properties. Larger test articles have also being fabricated and hot-fire tested to demonstrate the materials in prototype thrusters at 1O0 lbf thrust levels.

Elam, Sandra↗

DOE OSTI2024

Magnetic properties of CrX 3 (X = Cl, Br, I) monolayers in excited states

The presence of intrinsic ferromagnetism in a new class of magnetic semiconductors CrX 3 (X = Cl, Br, I) in a reduced dimension is associated with magnetic anisotropy energy (MAE). MAE is relevant for the magnetic order of CrX 3 . The control of magnetism in such 2D materials through external stimuli is gaining importance in view of potential technological applications. Here, we use all-electron density functional theory to investigate the magnetism of monolayers of chromium halides in excited states using a cluster model. We study the magnetization reversal barrier for two types of electronic singly excited states: (a) spin-preserving transitions, and (b) spin-flip transitions. While all the three halides show enhancement of MAE in excited states, the MAEs are significant for CrI 3 due to the large spin–orbit coupling in the iodines. The changes in the MAE in the excited state are influenced by the local charge distribution surrounding the iodine atoms. Using a model system, we also show that the MAE in chromium tri-iodides is strongly influenced by the charge transfer to the iodines in an excited state. Furthermore, controlling the charge transfer to the iodines can potentially be used to control the magnetization reversal barrier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

The Contribution of Proton-Donor pKa on Reactivity Profiles of [FeFe]-hydrogenases

The [FeFe]-hydrogenases are enzymes that catalyze the reversible activation of H 2 coupled to the reduction–oxidation of electron carriers. Members of the different taxonomic groups of [FeFe]-hydrogenases display a wide range of preference, or bias, for H 2 oxidation or H 2 production reactions, despite sharing a common catalytic cofactor, or H-cluster. Identifying the properties that control reactivity remains an active area of investigation, and models have emerged that include diversity in the catalytic site coordination environments and compositions of electron transfer chains. The kinetics of proton-coupled electron transfer at the H-cluster might be expected to be a point of control of reactivity. To test this hypothesis, systematic changes were made to the conserved cysteine residue that functions in proton exchange with the H-cluster in the three model enzymes: CaI, CpII, and CrHydA1. CaI and CpII both employ electron transfer accessory clusters but differ in bias, whereas CrHydA1 lacks accessory clusters having only the H-cluster. Changing from cysteine to either serine (more basic) or aspartate (more acidic) modifies the sidechain pKa and thus the barrier for the proton exchange step. The reaction rates for H 2 oxidation or H 2 evolution were surveyed and measured for model [FeFe]-hydrogenases, and the results show that the initial proton-transfer step in [FeFe]-hydrogenase is tightly coupled to the control of reactivity; a change from cysteine to more basic serine favored H 2 oxidation in all enzymes, whereas a change to more acidic aspartate caused a shift in preference toward H 2 evolution. Overall, the changes in reactivity profiles were profound, spanning 10 5 in ratio of the H 2 oxidation-to-H 2 evolution rates. The fact that the change in reactivity follows a common trend implies that the effect of changing the proton-transfer residue pKa may also be framed as an effect on the scaling relationship between the H-cluster di(thiolmethyl)amine (DTMA) ligand pKa and E m values of the H-cluster. Experimental observations that support this relationship, and how it relates to catalytic function in [FeFe]-hydrogenases, are discussed.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2011

A Multifunctional Coating for Autonomous Corrosion Control

This slide presentation reviews the effects of corrosion on various structures at the Kennedy Space Center, and the work to discover a corrosion control coating that will be autonomous and will indicate corrosion at an early point in the process. Kennedy Space Center has many environmental conditions that are corrosive: ocean salt spray, heat, humidity, sunlight and acidic exhaust from the Solid Rocket Boosters (SRBs). Presented is a chart which shows the corrosion rates of carbon steel at various locations. KSC has the highest corrosion rates with 42.0 mils/yr, leading the next highest Galeta Point Beach, in the Panama Canal Zone with 27 mils/yr corrosion. A chart shows the changes in corrosion rate with the distance from the ocean. The three types of corrosion protective coatings are described: barrier (passive), Barrier plus active corrosion inhibiting components, and smart. A smart coating will detect and respond actively to changes in its environment in a functional and predictable manner and is capable of adapting its properties dynamically. The smart coating uses microcapsules, particles or liquid drops coated in polymers, that can detect and control the corrosion caused by the environment. The mechanism for a pH sensitive microcapsule and the hydrophobic core microcapsule are demonstrated and the chemistry is reviewed. When corrosion begins, the microcapsule will release the contents of the core (indicator, inhibitor, and self healing agent) in close proximity to the corrosion. The response to a pH increase is demonstrated by a series of pictures that show the breakdown of the microcapsule and the contents release. An example of bolt corrosion is used, as an example of corrosion in places that are difficult to ascertain. A comparison of various coating systems is shown.

Calle, L. M.↗

DOE OSTI2024

Networked Microgrid Ownership, Data, and Control Implications: Challenges and Open Questions

Microgrid deployments increasingly favor the potential to form networks for greater benefits to resilience, reliability, and energy sovereignty. Both independent and networked micro-grids predominantly have a single-entity-ownership and control, where the associations from ownership to data requirements to control functions to microgrid objectives is linear. The emerging model, however, is cyclical, with bidirectional causal impacts between each of the 4 pillars: there are more complex mixed ownership models across the physical, electrical, data, communications, protection, and control boundaries that impact the data requirements for meeting control functions that help realize the use-cases or objectives. This paper is the first to delineate the pillars for effective ownership and controllability of both independent as well as networked microgrids through the cyclical model, and present barriers to the adoption of such a model.

Sundararajan, Aditya↗

DOE OSTI2022

Heterosynaptic plasticity in biomembrane memristors controlled by pH

Abstract In biology, heterosynaptic plasticity maintains homeostasis in synaptic inputs during associative learning and memory, and initiates long-term changes in synaptic strengths that nonspecifically modulate different synapse types. In bioinspired neuromorphic circuits, heterosynaptic plasticity may be used to extend the functionality of two-terminal, biomimetic memristors. In this article, we explore how changes in the pH of droplet interface bilayer aqueous solutions modulate the memristive responses of a lipid bilayer membrane in the pH range 4.97–7.40. Surprisingly, we did not find conclusive evidence for pH-dependent shifts in the voltage thresholds ( V* ) needed for alamethicin ion channel formation in the membrane. However, we did observe a clear modulation in the dynamics of pore formation with pH in time-dependent, pulsed voltage experiments. Moreover, at the same voltage, lowering the pH resulted in higher steady-state currents because of increased numbers of conductive peptide ion channels in the membrane. This was due to increased partitioning of alamethicin monomers into the membrane at pH 4.97, which is below the pKa (~5.3–5.7) of carboxylate groups on the glutamate residues of the peptide, making the monomers more hydrophobic. Neutralization of the negative charges on these residues, under acidic conditions, increased the concentration of peptide monomers in the membrane, shifting the equilibrium concentrations of peptide aggregate assemblies in the membrane to favor greater numbers of larger, increasingly more conductive pores. It also increased the relaxation time constants for pore formation and decay, and enhanced short-term facilitation and depression of the switching characteristics of the device. Modulating these thresholds globally and independently of alamethicin concentration and applied voltage will enable the assembly of neuromorphic computational circuitry with enhanced functionality. Impact statement We describe how to use pH as a modulatory “interneuron” that changes the voltage-dependent memristance of alamethicin ion channels in lipid bilayers by changing the structure and dynamical properties of the bilayer. Having the ability to independently control the threshold levels for pore conduction from voltage or ion channel concentration enables additional levels of programmability in a neuromorphic system. In this article, we note that barriers to conduction from membrane-bound ion channels can be lowered by reducing solution pH, resulting in higher currents, and enhanced short-term learning behavior in the form of paired-pulse facilitation. Tuning threshold values with environmental variables, such as pH, provide additional training and learning algorithms that can be used to elicit complex functionality within spiking neural networks. Graphical abstract

36 MATERIALS SCIENCE↗

DOE OSTI2026

Buried Interfaces in Organic Photocathodes for H 2 Evolution: Fermi-Level Pinning and Recombination

Herein, we demonstrate how Fermi-level pinning at buried contacts impacts solar fuel generation in all-polymer photocathodes by systematically comparing the effects of work function, hydroxyl coverage, and hydrogen evolution using chemically modified indium tin oxide (ITO) supports. Photovoltages and net photocathode performance are improved when the ITO is passivated using phosphonic acids, independent of work function, suggesting that the passivation reduces Fermi-level pinning at the buried interface arising from blended heterojunction interactions with surface metal hydroxyls. Transient photovoltage decay reveals differences in recombination mechanisms, supported by light intensity-dependent measurements. Briefly, nonpassivated, hydrophilic contacts exhibit trap-assisted recombination, while passivated, hydrophobic contacts follow bimolecular recombination. We then investigate changes in electroactivity of hole-transfer processes as a function of scan rate and repetitive cycling using a diffusion-controlled molecular redox probe, analogous to a hole-only device achieved via the electrolyte. The nonpassivated buried contacts exhibit higher overpotentials for oxidation, indicative of hole injection/extraction barriers. We observe irreversible electron transfer via the hole-transport level of the blended heterojunction and a strong cycle dependence, consistent with changes in the hole trap state density. Passivation results in more reversible redox behaviors, consistent with more Ohmic-like contacts. Collectively, these results provide context toward the realization of durable organic photoelectrodes with optimized photovoltages and net solar-to-hydrogen conversion efficiencies via fundamental understanding of the rates of carrier generation, recombination, and transport in high-dielectric aqueous environments and opportunities to characterize buried interfaces under device-relevant electric fields.

buried interfaces↗

NASA NTRS2010

Projection Operator: A Step Towards Certification of Adaptive Controllers

One of the major barriers to wider use of adaptive controllers in commercial aviation is the lack of appropriate certification procedures. In order to be certified by the Federal Aviation Administration (FAA), an aircraft controller is expected to meet a set of guidelines on functionality and reliability while not negatively impacting other systems or safety of aircraft operations. Due to their inherent time-variant and non-linear behavior, adaptive controllers cannot be certified via the metrics used for linear conventional controllers, such as gain and phase margin. Projection Operator is a robustness augmentation technique that bounds the output of a non-linear adaptive controller while conforming to the Lyapunov stability rules. It can also be used to limit the control authority of the adaptive component so that the said control authority can be arbitrarily close to that of a linear controller. In this paper we will present the results of applying the Projection Operator to a Model-Reference Adaptive Controller (MRAC), varying the amount of control authority, and comparing controller s performance and stability characteristics with those of a linear controller. We will also show how adjusting Projection Operator parameters can make it easier for the controller to satisfy the certification guidelines by enabling a tradeoff between controller s performance and robustness.

Larchev, Gregory V.↗

NASA NTRS1994

Breaking down barriers in cooperative fault management: Temporal and functional information displays

At the highest level, the fundamental question addressed by this research is how to aid human operators engaged in dynamic fault management. In dynamic fault management there is some underlying dynamic process (an engineered or physiological process referred to as the monitored process - MP) whose state changes over time and whose behavior must be monitored and controlled. In these types of applications (dynamic, real-time systems), a vast array of sensor data is available to provide information on the state of the MP. Faults disturb the MP and diagnosis must be performed in parallel with responses to maintain process integrity and to correct the underlying problem. These situations frequently involve time pressure, multiple interacting goals, high consequences of failure, and multiple interleaved tasks.

Potter, Scott S.↗

NASA NTRS1997

Influence of Zero-Shear on Yeast Development

The objective of the research was to begin evaluating the effect of zero-shear on the development of the cell wall of Saccharomyces cerevisiae employing the High Aspect Rotating-Wall Vessel (HARV) NASA bioreactor. This particular yeast has enormous potential for research as a model eukaryotic system on the International Space Station, as well as the production of food stuffs' at the future lunar colony. Because the cell wall is the barrier between the cell and the environment, its form and function as influenced by microgravity is of great importance. Morphologic studies revealed that the circularity and total area of the individual yeast cells were essentially the same in both the control and test HARV's. The growth rates were also essentially the same. In zero-shear, the yeast grew in clumps consisting of rudimentary pseudohyphae in contrast to solitary budding cells in the control. Based upon mechanical and sonic shear applied to the yeast cells, those grown in zero-shear had stronger cell walls and septa. This suggests that there are structural differences, most likely related to the chitin skeleton of the cell wall. From this research further NASA support was obtained to continue the work. Investigations will deal with gene expression and ultrastructure. These will lead to a clearer assessment of the value of S. cerevisiae eukaryotic as a model for space station research.

McGinnis, Michael R.↗

DOE OSTI2024

New Safety Feedback Control Design to Guarantee Adequate Frequency Performance in Microgrids

Safety analysis of power systems is concerned with the system's ability to maintain critical variables within specified limits following a disturbance. Frequency control adequacy has become increasingly important as the system inertia decreases due to the increase in renewable energy penetration. Various controllers for inverters have been proposed to improve the system frequency response and few are capable to ensure the safety of the response. In this article, a diesel-wind energy system is considered and modeled as a switching system between normal, faulted, and post-fault modes. Further, a safety feedback controller is designed as a supplementary signal for a wind turbine generator such that the speed of the diesel generator stays within a permissible range in the presence of a finite energy disturbance. Numerical results on the modified 33-bus microgrid system obtained of the proposed novel approach indicate that the suggested control configuration can guarantee adequate frequency response without excessive conservativeness.

barrier function↗

DOE OSTI2023

Temporal and spatial resolution of distal protein motions that activate hydrogen tunneling in soybean lipoxygenase

The enzyme soybean lipoxygenase (SLO) provides a prototype for deep tunneling mechanisms in hydrogen transfer catalysis. This work combines room temperature X-ray studies with extended hydrogen–deuterium exchange experiments to define a catalytically-linked, radiating cone of aliphatic side chains that connects an active site iron center of SLO to the protein–solvent interface. Employing eight variants of SLO that have been appended with a fluorescent probe at the identified surface loop, nanosecond fluorescence Stokes shifts have been measured. We report a remarkable identity of the energies of activation ( E a ) for the Stokes shifts decay rates and the millisecond C–H bond cleavage step that is restricted to side chain mutants within an identified thermal network. These findings implicate a direct coupling of distal protein motions surrounding the exposed fluorescent probe to active site motions controlling catalysis. While the role of dynamics in enzyme function has been predominantly attributed to a distributed protein conformational landscape, the presented data implicate a thermally initiated, cooperative protein reorganization that occurs on a timescale faster than nanosecond and represents the enthalpic barrier to the reaction of SLO.

Science & Technology - Other Topics↗

DOE OSTI2023

Thermodynamic and Kinetic Barriers Limiting Solid-State Reactions Resolved through In Situ Synchrotron Studies of Lithium Halide Salts

Although halide salts such as LiCl and LiBr are routinely used as a source of Li ions during ion exchange reactions, a detailed understanding of the processes controlling the rates of these reactions is presently lacking. Recently, it has been discovered that the rate limiting barriers for ion exchange are commonly associated with these salts rather than the ceramic target of ion exchange, making it important to quantitatively understand of salt processes. Here it is demonstrated that in situ synchrotron studies of ion exchange reactions can be used to precisely quantify the thermodynamic activation energies associated with these solid state reactions in a manner that can be directly compared with predictions from density functional theory (DFT). While the temperature dependence of the LiCl reaction rate is found to be set by a barrier associated with ion hopping, it was discovered that for LiBr it is also affected by the defect formation energy – an energy found to be substantially lower than predicted by DFT. Furthermore, it is shown that when reaction rates for different relative amounts of reactants are varied, it is possible to identify the rate-limiting reagent and to elucidate an overall scaling relationship that controls the concentration-dependence of the reaction rate. Also, it is demonstrated that global fits across doped and undoped salts can be used to probe both intrinsic and extrinsic vacancy concentrations. This improved understanding of ion exchange mechanisms can be used to accelerate ion exchange reaction rates by orders of magnitude. In conclusion, the techniques demonstrated here can be broadly applied to probe the kinetics and thermodynamics of solid state reactions.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Performance of Heterostructural TaC/AlGaN Schottky Diodes Based on First Principles Electronic Structure Properties

Advances in ultra-wide bandgap materials, such as high Al-content AlxGa1-xN (AlGaN), are essential for next generation power electronics, but the requirement for lattice matched substrates is currently a significant obstacle. Recently, conductive TaC has emerged as a promising virtual substrate for AlGaN heteroepitaxy, with wurtzite (0001) AlxGa1-xN lattice-matched to rocksalt (111) TaC at x ~ 0.5. Thus, understanding and controlling the electronic properties of the TaC/AlGaN interface is key for developing technological applications based on TaC/AlGaN devices. Using density functional theory and electronic structure calculations, we here investigate TaC/Al0.5Ga0.5N interfaces, where we include explicit alloy models in the slab calculations. We predict the Schottky barrier height and the electric field discontinuity resulting from interface charges. Considering all possible combinations of (Ta, C) substrate termination, (Al/Ga, N) nucleation, and (Al/Ga, N) polarity, we construct a chemical potential phase diagram to identify the stable interfaces that can be accessed through variation of the synthesis conditions. The predicted interface electronic properties are implemented in device performance simulations to demonstrate a practical design for a strain-free, high-efficiency TaC/AlGaN Schottky diode with a low barrier height and without interface charges, underscoring the potential of TaC as a substrate for ultra-wide bandgap devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1992

Metric transition

This report describes NASA's metric transition in terms of seven major program elements. Six are technical areas involving research, technology development, and operations; they are managed by specific Program Offices at NASA Headquarters. The final program element, Institutional Management, covers both NASA-wide functional management under control of NASA Headquarters and metric capability development at the individual NASA Field Installations. This area addresses issues common to all NASA program elements, including: Federal, state, and local coordination; standards; private industry initiatives; public-awareness initiatives; and employee training. The concluding section identifies current barriers and impediments to metric transition; NASA has no specific recommendations for consideration by the Congress.

Source record↗

NASA NTRS1986

Aperture plane potential control for thermal ion measurements

The effects produced by the addition of an aperture plane to control the bias around an instrument for low-energy ion measurements on satellites collecting data in the plasmasphere and over the polar cap are analyzed. The analysis is based on the design and functions of the retarding ion mass spectrometer (RIMS) on the DE 1 satellite. The NASA Charging Analyzer Program, which treats the spacecraft as a cylinder, was used to generate one set of predictions. A second model involves solution of the Laplace equation with the spacecraft treated as a sphere. Both models were used to predict the barrier height expected at the aperture in response to the bias induced to offset the potential. Comparisons with plasma data show that in the thin sheath regime of the plasmasphere the detectors act as if the potential is shifted, thereby lowering the energy resolution of the instrument. Outside the plasmasphere the barrier height dominates the spin curve variations more than the potential. Partial potential control is available from induced bias apertures if control is active and guided by electron detectors with sensitivities in the 0.5-50.0 eV energy range.

Olsen, R. C.↗