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NASA NTRS2024

Optimal Control Allocation for Distributed Electric Propulsion in a Series/Parallel Partial Hybrid Powertrain

The SUbsonic Single Aft eNgine (SUSAN) Electrofan is a NASA concept jet transport aircraft with a 2040 entry-into-service date. It utilizes electrified aircraft propulsion (EAP) to enable propulsive and aerodynamic benefits to reduce fuel usage, emissions, and cost. The powertrain consists of a single thrust producing, boundary layer-ingesting (BLI) turbofan gas turbine engine (GTE) with generators driving a series/parallel partial hybrid EAP system. The architecture includes 16 underwing contrarotating BLI fans, eight on each side, in a mailslot configuration. The 16 fans run on power extracted from the GTE through four 5 MW motor/generators connected to the Low-Pressure Spool, and a single 1 MW motor/generator on the High-Pressure Spool. The distributed fans can be used by the flight control to augment or replace the rudder function. At top of climb, the power extracted from the GTE for the fans is boosted by batteries. The design provides redundancy, and the capacity for boost means that the fans are designed to be able to provide additional thrust when necessary. These features can be leveraged in case of a fan or generator failure. This paper sets up the optimal control problem of setpoint determination for individual fans in the distributed propulsion system, accounting for electrical string efficiencies, saturations, and failures. The solution minimizes power consumption while maintaining thrust and torque on the airframe for maneuvering. Additionally, thrust that would have been lost due to temporary fan speed or power saturation is optimally redistributed to maintain overall desired thrust and torque on the aircraft. The power extraction range constraints derive from the gas turbine engine design and the small amount of variation allowed for the engine to maintain operability. The problem formulation allows the number and location of fan failures for which the thrust and torque can be maintained to be investigated, which has implications for certification. Simulations of a coordinated turn utilizing the distributed electric propulsion for yaw rate control under different failure scenarios demonstrate the robustness of the powertrain design to failures and help define its limitations.

Distributed Electric Propulsion↗

DOE OSTI2021

A fast reduced model for a shell-and-tube based latent heat thermal energy storage heat exchanger and its application for cost optimal design by nonlinear programming

Numerical simulation of latent heat thermal energy storage (LHTES) systems plays a fundamental role in studying the physical process and guiding the engineering design. Discretization of the PDEs describing the nonlinear solidification/melting process of phase change materials (PCMs) leads to a large-scale complex dynamics system, where the system behavior depends on a set of parameters. In a design setting, repeated model evaluations are required over the set of parameters results in significant computational burden. In this paper, an explicit analytic solution was built for the propagation of the solidification front in a cylindrical coordinate. The analytic solution approach is further employed to develop a low computational reduced model (RM) as a module for a shell-and-tube based LHTES heat exchanger. The levelized Cost of Energy (LCOE) is used as a design metric and the RM model is used to apply system-level constraints in the nonlinear programming formulation that facilitates efficient global optimal design of the PCM properties, flow conditions and tube geometries. The use of LCOE as the design metric prevents over design of the heat transfer rate and also establishes a fair ground for evaluation of different thermal storage technologies and their integrated applications with other systems. Optimal results showed that a higher effectiveness results in a higher LCOE; the velocity of the HTF and the length of the channel are highly correlated with each other; both larger PCM latent energy and conductivity result in lower LCOE.

25 ENERGY STORAGE↗

DOE OSTI2020

Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy

Hydrous materials are ubiquitous in the natural environment and efforts have previously been made to investigate the structures and dynamics of hydrated surfaces for their key roles in various chemical and physical applications, with the help of theoretical modeling and microscopy techniques. However, an overall atomic-scale understanding of the water–solid interface, including the effect of water on surface ions, is still lacking. Herein, we employ ceria nanorods with different amounts of water as an example and demonstrate a new approach to explore the water–surface interactions by using solid-state NMR in combination with density functional theory. NMR shifts and relaxation time analysis provide detailed information on the local structure of oxygen ions and the nature of water motion on the surface: the amount of molecularly adsorbed water decreases rapidly with increasing temperature (from room temperature to 150 °C), whereas hydroxyl groups are stable up to 150 °C, and dynamic water molecules are found to instantaneously coordinate to the surface oxygen ions. Additionally, the applicability of dynamic nuclear polarization for selective detection of surface oxygen species is also compared to conventional NMR with surface selective isotopic-labeling: the optimal method depends on the feasibility of enrichment and the concentration of protons in the sample. These results provide new insight into the interfacial structure of hydrated oxide nanostructures, which is important to improve performance for various applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Stochastic assessment of distributed generation hosting capacity and energy efficiency in active distribution networks

Active network management (ANM) aims to increase the capacity of variable distributed generation (DG), which can be connected to existing distribution networks. In this study, it is proposed to simultaneously consider the efficient use of energy resources when high shares of DG are procured through the ANM approach. To that end, a multi-period and multiobjective optimisation algorithm, based on the linearised optimal power flow, is formulated. The algorithm seeks to maximise the installed capacity of DG while minimising the energy losses and consumption of voltage-dependent loads. The objectives are optimised considering the coordinated operation of voltage regulators and on-load tap changers, and the management of DG generation curtailment and reactive power compensation from DG. Additionally, the effects of load and generation uncertainties are addressed through a two-stage stochastic programming formulation of the multiobjective problem. The result is a set of non-inferior solutions, which allows exploring the degree of conflict among the objectives. The proposed approach was tested on two IEEE test feeders and the solutions show a significant improvement in the system's energy efficiency with a low impact on the amount of connected DG.

Quijano, Darwin Alexis↗

DOE OSTI2024

Multi-Factor-Coupled, Ahead-of-Time Aggregation of Power Flexibility Under Forecast Uncertainty

The increasing penetration of distributed energy resources (DERs) is significantly reshaping the role of distribution systems under active energy management. To aggregate the active-reactive power flexibility of DERs dispersed at the feeder and provide capacity support to the transmission system, it is essential to efficiently identify feasible substation power injection trajectories. This paper introduces a novel ahead-of-time flexibility characterization method to address it. First, a polyhedral non-feeder-level power flexibility region (PFR) is constructed, accounting for various time-dependent, power-coupled, and forecast error uncertainties. Then, a polyhedral feeder-level PFR is analytically derived through a coordinate transformation, which can reveal the uncertainty propagation path, i.e., how uncertainty applies to the feeder-level PFR. To facilitate the high-level application, a tractable chance-constrained Chebyshev centering optimization model is further developed to find a ball-shaped inner approximation of the feeder-level PFR. Finally, the proposed method is validated on a modified IEEE 123-bus test system. Here, both theoretical and experimental results show that, with appropriate robustness parameter settings, the proposed method can make the approximated PFR less conservative with abundant robustness against forecast error uncertainty.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1986

Safety considerations of lithium-thionyl chloride cells

The use of spirally wound lithium-thionyl chloride (Li-SOCl2) cells is currently limited because of their hazardous behavior. Safety hazards have ranged from mild venting of toxic materials to violent explosions and fires. These incidents may be related to both user- and manufacturer-induced causes. Many explanations have been offered to explain the unsafe behavior of the cells under operating and abuse conditions. Explanations fall into two categories: (1) thermal mechanisms, and (2) chemical mechanisms. However, it is quite difficult to separate the two. Both may be responsible for cell venting or explosion. Some safety problems encountered with these cells also may be due to design deficiencies and ineffective quality control during cell fabrication. A well-coordinated basic and applied research program is needed to develop safe Li-SOCl2 cells. Recommendations include: (1) learnig more about Li-SOL2 cell chemistry; (2) modeling cell and battery behavior; (3) optimizing cell design for safety and performance, (4) implementing quality control procedures; and (5) educating users.

Subbarao, Surampudi↗

NASA NTRS2011

The Great Geospace Observatory and Simultaneous Missions of Opportunity

A predictive understanding of the sun to geospace environment is one of the main goals of ILWS. This can only be achieved through a "system-level" approach, meaning long-term, simultaneous, continuous observations across the relevant scales of the magnetosphere and ionosphere/thermosphere (IT). To date such an approach, which must involve simultaneous, multi-scale, global imaging of different geospace regions, has not been carried out for a complete geomagnetic storm. Such imagery, now routine for the Solar community, is of critical scientific importance and captures public imagination. Its absence in geospace studies has limited the growth and impact of geospace science. In this presentation, we discuss a concept called the Great Geospace Observatory, which would involve coordinated geospace imaging through an international effort of multiple, simultaneous Missions of Opportunity. In this way, the cost would be spread among different agencies as well as putting remote sensors in vantage points optimized for each type of imaging. 24/7 auroral imaging from weather satellites on Molniya (or similar) orbits, EUV imaging of the plasmasphere from high-inclination orbits, continuous and global ENA imaging from geosynchronous commercial satellites, and continuous X-ray imaging of the cusp and magnetosheath from a high-altitude dedicated probe would quantitatively track system-level dynamics at through substorms, sawtooth events, steady magnetospheric convection, and storms; studying energy and mass coupling between the solar wind, magnetosphere, and the upper atmosphere. In our minds, The Great Geospace Observatory represents the next strategic step for ILWS and needs to be seriously considered.

Donovan, Eric↗

NASA NTRS2011

The Great Geospace Observatory and Simultaneous Missions of Opportunity

Donovan, Eric↗

NASA NTRS2013

Mission Data System Java Edition Version 7

The Mission Data System framework defines closed-loop control system abstractions from State Analysis including interfaces for state variables, goals, estimators, and controllers that can be adapted to implement a goal-oriented control system. The framework further provides an execution environment that includes a goal scheduler, execution engine, and fault monitor that support the expression of goal network activity plans. Using these frameworks, adapters can build a goal-oriented control system where activity coordination is verified before execution begins (plan time), and continually during execution. Plan failures including violations of safety constraints expressed in the plan can be handled through automatic re-planning. This version optimizes a number of key interfaces and features to minimize dependencies, performance overhead, and improve reliability. Fault diagnosis and real-time projection capabilities are incorporated. This version enhances earlier versions primarily through optimizations and quality improvements that raise the technology readiness level. Goals explicitly constrain system states over explicit time intervals to eliminate ambiguity about intent, as compared to command-oriented control that only implies persistent intent until another command is sent. A goal network scheduling and verification process ensures that all goals in the plan are achievable before starting execution. Goal failures at runtime can be detected (including predicted failures) and handled by adapted response logic. Responses can include plan repairs (try an alternate tactic to achieve the same goal), goal shedding, ignoring the fault, cancelling the plan, or safing the system.

Reinholtz, William K.↗

NASA NTRS2014

Integrated Attitude Control Strategy for the Asteroid Redirect Mission

A deep-space mission has been proposed to redirect an asteroid to a distant retrograde orbit around the moon using a robotic vehicle, the Asteroid Redirect Vehicle (ARV). In this orbit, astronauts will rendezvous with the ARV using the Orion spacecraft. The integrated attitude control concept that Orion will use for approach and docking and for mated operations will be described. Details of the ARV's attitude control system and its associated constraints for redirecting the asteroid to the distant retrograde orbit around the moon will be provided. Once Orion is docked to the ARV, an overall description of the mated stack attitude during all phases of the mission will be presented using a coordinate system that was developed for this mission. Next, the thermal and power constraints of both the ARV and Orion will be discussed as well as how they are used to define the optimal integrated stack attitude. Lastly, the lighting and communications constraints necessary for the crew's extravehicular activity planned to retrieve samples from the asteroid will be examined. Similarly, the joint attitude control strategy that employs both the Orion and the ARV attitude control assets prior, during, and after each extravehicular activity will also be thoroughly discussed.

Lopez, Pedro, Jr.↗

NASA NTRSDate not supplied

NASA’s WB-57F High Altitude Research Aircraft is Looking Up: A Flexible and Capable Heliophysics Platform for Coronal Observations During Total Solar Eclipses

NASA's WB-57F "Canberra" high altitude research aircraft is a unique airborne platform that serves a critical need in airborne science. Although the aircraft has been conventionally used for earth observation/remote sensing and in situ atmospheric sampling, research teams have begun to recognize the aircraft’s emerging role in heliophysics research. With the ability to operate at altitudes in excess of 60,000 feet and with a range of over 2,500 miles, the particular capabilities of the WB-57 are unparalleled by other aircraft in the government or commercial spaces. The Canberra has capacity to carry nearly 9,000 pounds of instrumentation across the aircraft, including modular payload areas in the belly, the nose, wing pods, and wing hatches. The WB-57 features a dedicated "person in the loop" sensor equipment operator, real-time high bandwidth data link between air and ground, and an on-board data network allowing interoperability between multiple systems and operator interfaces. The aircraft has a truly global reach, and has operated out of airfields all over the world with a minimal personnel footprint. The Program maintains a highly qualified engineering team that will work closely with customer requirements to optimize efficiency of payload installation and operation on the aircraft. NASA maintains its own airworthiness authority, allowing a bespoke "in house" approach to aircraft modifications and instrument integration. This often saves months of coordination and cost when compared with commercial options. On 8 April 2024, the WB-57 program executed a one-of-a-kind observation the corona over North America and provided a first-flight opportunity for several instruments that were historically strictly terrestrial. By integrating imagers, spectrometers, and ionosondes on the aircraft, research team partnerships with Southwest Research Institute, University of Hawai’i Institute for Astronomy, and Virginia Tech have demonstrated new and exciting applications for this venerable platform, were able to effectively eliminate the risk of adverse weather spoiling the data collection during totality, and reduce the amount of atmospheric interference in the collected spectral data.

Airborne Science↗

DOE OSTI2022

Hydration of divalent lanthanides, Sm 2+ and Eu 2+ : A molecular dynamics study with polarizable AMOEBA force field

The chemistry of divalent lanthanides, Ln 2+ , is a growing sub-field of heavy element chemistry owing to new synthetic approaches. However, some theoretical aspects of these unusual cations are currently underdeveloped, especially as they relate to their dynamic properties in solution. In this study, we address the hydration of two of the classical Ln 2+ cations, Sm 2+ and Eu 2+ , using atomic multipole optimized energetic for biomolecular applications (AMOEBA) force fields. These cations have not been parameterized to date with AMOEBA, and few studies are available because of their instability with respect to oxidation in aqueous media. Coordination numbers (CN's) of 8.2 and 8.1 respectively for Sm 2+ and Eu 2+ , and 8.8 for both Sm 3+ and Eu 3+ have been obtained and are in good agreement with the few available AIMD and X-ray absorption fine structures studies. The decreased CN of Ln 2+ compared with Ln 3+ arises from progressive water exchange events that indicates the gradual stabilization of 8-coordinate structures with respect to 9-coordinate geometries. Moreover, the effects of the chloride counter anions on the coordination of Ln 2+ cations have been studied at different chloride concentrations in this work. Lastly, water exchange times of Ln 2+ cations have been calculated to provide a comprehensive understanding of the behavior of Eu 2+ and Sm 2+ in aqueous chloride media.

AMOEBA force field parameterization↗

DOE OSTI2020

Insights into Copper Sulfide Formation from Cu and S K edge XAS and DFT studies

An understanding of the fundamentals of the reaction between CuO with trace amounts of H 2 S to form CuS products is critical for the optimal utilization of this process in sulfur removal applications. Unfortunately, CuS is a complex material, featuring various Cu 2-x S compounds (with 0 ≤ x ≤ 1), distorted crystal phases, and varying electronic structures and coordination environments of Cu and S ions. In this work, we combine ex situ and in situ X-ray absorption spectroscopy (XAS) at S and Cu K edges, fixed bed sorption experiments, DFT simulations, and other characterization techniques to speciate the CuS products formed at different temperatures (298–383 K) and from CuO sorbents with different crystallite sizes (2.8–40 nm). The results of our analysis identify the formation of a distorted CuS layer at the surface of CuO crystals with disulfide groups with shorter Cu–S bonds and higher delocalization of the positive charge of the Cu center into (S 1– )2. This distorted CuS layer dominates the XAS signal at lower temperatures (298–323 K) and at the initial stages of sulfidation at higher temperatures (353 and 383 K) where conversion is low (<40%). First-principles atomistic simulations confirm the thermodynamic favorability of the formation of surface (S 1– )2 on both CuO (111) and ($\bar{1}11$) surfaces, providing further support for our experimental observations. Furthermore, these simulations reveal that the presence of disulfide bonds stabilized surface hydroxyl groups, leading to lower Gibbs Free Energies of their surface migration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Identification of Second Shell Coordination in Transition Metal Species Using Theoretical XANES: Example of Ti–O–(C, Si, Ge) Complexes

X-ray absorption near-edge structure (XANES) is a common technique for elucidating oxidation state and first shell coordination geometry in transition metal complexes, among many other materials. However, the structural information obtained from XANES is often limited to the first coordination sphere. In this study, we show how XANES can be used to differentiate between C, Si, and Ge in the second coordination shell of Ti–O–(C, Si, Ge) molecular complexes based on differences in their Ti K-edge XANES spectra. Experimental spectra were compared with theoretical spectra calculated using density functional theory structural optimization and ab initio XANES calculations. The unique features for second shell C, Si, and Ge present in the Ti K pre-edge XANES are attributed to the interaction between the Ti center and the O–X (X = C, Si, or Ge) antibonding orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Substituent and Heteroatom Effects on π–π Interactions: Evidence That Parallel-Displaced π-Stacking is Not Driven by Quadrupolar Electrostatics

Stacking interactions are a recurring motif in supramolecular chemistry and biochemistry, where a persistent theme is a preference for parallel-displaced aromatic rings rather than face-to-face π-stacking. This is usually explained in terms of quadrupole–quadrupole interactions between the arene moieties but that interpretation is inconsistent with accurate calculations, which reveal that the quadrupolar picture is qualitatively wrong. At typical π-stacking distances, quadrupolar electrostatics may differ in sign from an exact calculation based on charge densities of the interacting arenes. We apply symmetry-adapted perturbation theory to dimers composed of substituted benzene and various aromatic heterocycles, which display a wide range of electrostatic interactions, and we investigate the interplay of Pauli repulsion, dispersion, and electrostatics as it pertains to parallel-displaced π-stacking. Profiles of energy components along cofacial slip-stacking coordinates support a prominent role for the “van der Waals model” (dispersion in competition with Pauli repulsion), even for polar monomers where electrostatic interactions are significant. While electrostatic interactions are necessary to explain the optimal face-to-face π-stacking distance and to account for the relative orientation of one polar arene with respect to another, we find no evidence to support continued invocation of quadrupolar electrostatics as a basis for π-stacking. Our results suggest that a driving force for offset-stacking exists even in the absence of electrostatic interactions. Consequently, tuning electrostatics via functionalization does not guarantee that slip-stacking can be avoided. This has implications for rational design of soft materials and other supramolecular architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Interrogation of bimetallic particle oxidation in three dimensions at the nanoscale

An understanding of bimetallic alloy oxidation is key to the design of hollow-structured binary oxides and the optimization of their catalytic performance. However, one roadblock encountered in studying these binary oxide systems is the difficulty in describing the heterogeneities that occur in both structure and chemistry as a function of reaction coordinate. This is due to the complexity of the three-dimensional mosaic patterns that occur in these heterogeneous binary systems. By combining real-time imaging and chemical-sensitive electron tomography, we show that it is possible to characterize these systems with simultaneous nanoscale and chemical detail. We find that there is oxidation-induced chemical segregation occurring on both external and internal surfaces. Additionally, there is another layer of complexity that occurs during the oxidation, namely that the morphology of the initial oxide surface can change the oxidation modality. As a result, this work characterizes the pathways that can control the morphology in binary oxide materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Tuning the thermal activation atmosphere breaks the activity–stability trade-off of Fe–N–C oxygen reduction fuel cell catalysts

Fe–N–C catalysts are the most promising platinum group metal-free oxygen-reduction catalysts, but they suffer from a low density of active metal sites and the so-called activity–stability trade-off. Here we report an Fe–N–C catalyst prepared by adding an optimal amount of H 2 to the traditional inert atmosphere during the thermal activation. The presence of H 2 significantly increases the total density of FeN 4 sites, suppressing the unstable pyrrolic-N-coordinated S1 sites and favouring the stable pyridinic-N-coordinated S2 sites with shortened Fe–N bond lengths. Here, we propose that the intrinsically stable S2 sites are probably arranged in well-graphitized carbon layers, and the S1 sites exist in less-graphitized carbon. H 2 could remove unstable S1 sites and retain stable S2 sites during the pyrolysis to break the challenging activity–stability trade-off. The Fe–N–C catalyst in membrane electrode assemblies maintains a current density of 67 mA cm -2 at 0.8 V (H 2 –air) after 30,000 voltage cycles (0.60 to 0.95 V under H 2 –air), achieving encouraging durability and performance simultaneously.

25 ENERGY STORAGE↗

DOE OSTI2018

Fabrication, Assembly, and Metrology of the Neutron Imaging Pinhole

The neutron imaging pinhole is a complex aperture that is designed to have its image plane at the center of a laser fusion capsule implosion. The aperture’s high-Z materials of tungsten and gold block the neutrons so that only the neutrons passing through the machined apertures make it to the image plane and detector. The pinhole assembly consists of 11 layers of gold in between two layers of tungsten and gold. These 64 triangular pinholes and six penumbra apertures provide a matrix image that can be reconstructed to image complex deuterium-tritium neutron burn details in laser fusion capsules. The gold layers were diamond turned flat before the profiles were cut into their faces. Four of the layers were profiled with penumbral profile arrays that tapered from a radius of 250 to 150 µm. Three gold layers were just diamond turned to wedges to set the tilt of the whole aperture. Three gold layers were profiled on both sides with triangle groove arrays that consist of eight equilateral triangles with the depth of 200 to 15 µm over the 200-mm length, with a tolerance of 2 µm. Custom software programming routines were written using Labview to move the diamond-turning profiler through the required X-Y-Z movements to cut the penumbral and grooved profiles of the pinhole into the varying tilted arrays of features. The software is optimized to push the profile of the whole part into the face while eliminating any unneeded passes that do not cut any material. Each layer was thoroughly inspected on both sides using an optical coordinate measuring machine and white-light interferometer to validate each of the profiles. The pinhole assembly was inspected on a rotary stage so that both ends of the assembly can be inspected and presented in a single point cloud. The process of machining, programming, assembly, and inspection of the neutron imaging pinhole is covered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗