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DOE OSTI2020

Mechanism and Reaction Energy Landscape for Apiose Cross-Linking by Boric Acid in Rhamnogalacturonan II

Rhamnogalacturonan II (RG-II)—the most complex polysaccharide known in nature—exists as a borate cross-linked dimer in the plant primary cell wall. Boric acid facilitates the formation of this cross-link on the apiosyl residues of RG-II’s side chain A. Here, we detail the reaction mechanism for the cross-linking process with ab initio calculations coupled with transition state theory. We determine the formation of the first ester linkage to be the rate-limiting step of the mechanism. Our findings demonstrate that the regio- and stereospecific nature of subsequent steps in the reaction itinerary presents four distinct energetically plausible reaction pathways. This has significant implications for the overall structure of the cross-linked RG-II dimer assembly. Finally, our transition state and reaction path analyses reveal key geometric insights that corroborate previous experimental hypotheses on borate ester formation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

In-beam γ-ray spectroscopy of 62,64 Cr

The region of neutron-rich Cr isotopes has garnered much attention in recent years due to a rapid onset of collectivity near neutron number N = 40. We report here on the first γ-ray spectroscopy beyond the ($4$ $^{+}_{1}$) state in 62,64 Cr, using nucleon removal reactions from several projectiles within a rare-isotope beam cocktail. A candidate for the 6 + state in 64 Cr is presented as well as one for, possibly, the second excited 0 + state in 62 Cr. The results are discussed in comparison to the LNPS shell-model predictions that allow for neutron excitations across the N = 40 harmonic oscillator gap into the g 9/2 and d 5/2 orbitals. Here, the calculated level schemes for 62,64 Cr reveal intriguing collective structures. From the predicted neutron particle-hole character of the low-lying states in these Cr isotopes, 62 Cr emerges as a transitional system on the path to the center of the N = 40 island of inversion.

59 ≤ A ≤ 89↗

NASA NTRS1983

Altitude/path-angle transitions in fuel-optimal problems for transport aircraft

Altitude/path angle transitions to fuel-optimal, energy climb and descent paths are examined for subsonic transport aircraft. These transitions are termed boundary layers in singular perturbation theory, the framework used herein to simplify solutions to the state-Euler system. The energy climb and descent paths provide equilibrium or stationary points for the boundary layer system, and thus for moderate transitions, presumed valid for the class of aircraft considered, the boundary layer system may be linearized. This simplification allows derivation of an explicit solution to the two-point boundary-value, boundary layer problem and, as a consequence, yields a nearly optimal control law, in feedback form, for the transitions. Numerical simulation results using the feedback control law are presented for a Boeing 737 airframe (NASA-ATOPS Vehicle) employing twin JT8D-7-7A engines.

Gracey, C.↗

NASA NTRS1989

Simulation evaluation of transition and hover flying qualities of a mixed-flow, remote-lift STOVL aircraft

Using a generalized simulation model developed for piloted evaluations of STOVL aircraft, an initial fixed-base simulation of a mixed-flow, remote-lift configuration has been completed. Objectives were to evaluate the integration of the aircraft's flight and propulsion controls to achieve good flying qualities throughout the low-speed flight envelope; to determine control power used during transition, hover, and vertical landing; and to evaluate the transition flight envelope considering the influence of thrust deflection of the remote-lift component. Pilots' evaluations indicated that Level 1 flying qualities could be achieved for deceleration to hover in instrument conditions, for airfield landings, and for recovery to a small ship when attitude and velocity stabilization and command augmentation control modes were provided. Level 2 flying qualities were obtained for these same tasks when only the attitude command mode was used, leaving the pilot to perform the task of thrust management required to control the flight-path and speed in transition and the horizontal and vertical translational velocities in hover. Thrust margins were defined for vertical landing as a function of ground effect and hot-gas ingestion.

Franklin, James A.↗

DOE OSTI2024

Filament-induced breakdown spectroscopy of solids through highly scattering media

Ultrafast laser pulse filamentation in the air can be used for remote sensing by exciting a characteristic optical emission, which is usually referred to as filamentation-induced breakdown spectroscopy. In environments that impede light propagation, such as fog, haze, or clouds, scattering makes it challenging to propagate laser beams and retrieve generated optical signatures. We demonstrate the effectiveness of laser filamentation for simultaneously clearing the path for intense femtosecond pulse propagation in a highly scattering medium, generation of luminous plasma on a solid target, and counter-propagation of a characteristic spectroscopic signal over a cleared channel along the filament path. In a dense cloud, the counter-propagating signal predominantly transits the cleared on-axis path but is highly affected by the negative thermal lensing of a Gaussian beam. Furthermore, these insights enhance our understanding of laser filamentation in atmospheric sensing and could substantially improve remote detection capabilities in poor visibility conditions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2023

Components Refurbishment and Chemical Analysis Facility, Hot Spot 1 SWMU #041 Year 3 Annual Performance Monitoring Report Kennedy Space Center, Florida

This Year 3 Annual Performance Monitoring Report (PMR) presents the operations, maintenance, and monitoring activities for the Hydraulic Containment System (HCS) Interim Measure (IM) at the Components Refurbishment and Chemical Analysis (CRCA) facility located at John F. Kennedy Space Center (KSC), Florida. The primary objective of the HCS is to attain hydraulic control of the dissolved-phase chlorinated volatile organic compound (CVOC) plume, with the secondary objective to reduce concentrations of CVOCs in the high-concentration plume to support transition to monitored natural attenuation (MNA). CRCA has been designated Solid Waste Management Unit 041 under the KSC Resource Conservation and Recovery Act Corrective Action Program. The timeframe for activities documented in this Year 3 PMR extends from September 2021 through October 2022. Baseline sampling activities were completed in June 2019, and full-scale startup of the HCS IM was completed in July-August 2019. The operational runtime of the HCS for the Year 3 reporting period was approximately 91%, with the majority of downtime attributed to system maintenance and repair. This is generally consistent with Year 1 and Year 2 runtimes of 85% and 92%, respectively. To help reduce downtime, an anti-scaling amendment, Redux 390, has been used to reduce scaling and help maintain system design parameters. Over nine million gallons of groundwater were treated during Year 3 of HCS operations, and concentrations of the site’s contaminants of concern (trans-1,2-dichloroethene and vinyl chloride) have been reduced by over 97%. This PMR describes the activities that were performed during Year 3 to operate and monitor the HCS IM, which includes three extraction wells, seven injection wells, and conveyance piping to a modular structure containing the control panel and an air stripper. Influent and effluent sampling results from the air stripper show that the system is operating as designed and is reducing concentrations of contaminants of concern to below detection limits. In addition to HCS operation, this PMR also discusses performance monitoring that has been implemented to assess progress of the HCS IM and overall plume conditions through scheduled groundwater (quarterly and semi-annual) and sub-slab soil gas (quarterly) sampling and analysis. Two ambient air samples were also collected on a quarterly basis in the vicinity of the modular structure and the paved driveway east of the Solvent Reclamation Area during routine operation and maintenance (O&M) activities to ensure safe breathing zone air quality for on-site personnel. All sub-slab soil gas and ambient air sampling conducted during the Year 3 operational period showed results below applicable regulatory air screening limits. Predictions made during the Year 2 groundwater model updates were in close correlation to post Year 3 plume conditions. Therefore, it can be assumed that the projected path remains valid for transition to MNA in one to two years of continuous HCS operation. The contents of this Year 3 PMR were presented during the February 2023 KSC Remediation Team meeting, where Team consensus was reached on several items including continued O&M of the HCS, and continued monitoring of groundwater, ambient air, and sub-slab soil gas. Replacement of MW0019 and VMP04 was also recommended, as well as additional direct-push technology sampling to further delineate the downgradient plume and confirm overall site-wide low-concentration plume boundaries. Sampling for per- and polyfluoroalkyl substances at CRCA is ongoing and will be submitted under separate cover.

K. Alex Murphy↗

DOE OSTI2020

Optimization of the electron transport layer in quantum dot light-emitting devices

Quantum dot light-emitting devices have emerged as an important technology for display applications. Their emission is a result of recombination between positive and negative charge carriers that are transported through the hole and electron conductive layers, respectively. The selection of electron or hole transport materials in these devices not only demands the alignment of energy levels between the layers but also balances the flow of electrons and holes toward the recombination sites. In this work, we examine a method for device optimization through control of the charge carrier kinetics. We employ impedance spectroscopy to examine the mobility of charge carriers through each of the layers. The derived mobility values provide a path to estimate the transition time of each charge carrier toward the emitting layer. We suggest that an optimal device structure can be obtained when the transition times of both charge carriers toward the active layer are similar. Finally, we examine our hypothesis by focusing on thickness optimization of the electron transport layer.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Electronic structure of the honeycomb iridate Cu 2 ⁢IrO 3 at high pressure

Cu 2 IrO 3 has attracted recent interest due to its proximity to the Kitaev quantum spin liquid state and the complex structural response observed at high pressures. We use x-ray spectroscopy and scattering as well as electrical transport techniques to unveil the electronic structure of Cu 2 IrO 3 at ambient and high pressures. Despite featuring a Ir 4+ J eff = 1/2 state at ambient pressure, Ir L 3 -edge resonant inelastic x-ray scattering reveals broadened electronic excitations that point to the importance of Ir 5d-Cu 3d interaction. High pressure first drives an Ir-Ir dimer state with collapsed < L · S > and < L z >/< S z >, signaling the formation of 5d molecular orbitals. A novel Cu → Ir charge transfer is observed above 30 GPa at low temperatures, leading to an approximate Ir 3+ and Cu 1.5+ valence, with persistent insulating electrical transport seemingly driven by charge segregation of Cu 1+ /Cu 2+ ions into distinct sites. Concomitant x-ray spectroscopy and diffraction measurements through different thermodynamic paths demonstrate a strong electron-lattice coupling, with J eff = 1/2 and Ir 3+ /Cu 1.5+ electronic states occurring only in phases 1 and 5, respectively. Remarkably, the charge-transfer state can only be reached if Cu 2 IrO 3 is pressurized at low temperature, suggesting that phonons play an important role in the inhibiting this phase. Furthermore, these results point to the choice of thermodynamic path across interplanar collapse transition as a key parameter to access novel states in intercalated iridates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1993

A path-oriented matrix-based knowledge representation system

Experience has shown that designing a good representation is often the key to turning hard problems into simple ones. Most AI (Artificial Intelligence) search/representation techniques are oriented toward an infinite domain of objects and arbitrary relations among them. In reality much of what needs to be represented in AI can be expressed using a finite domain and unary or binary predicates. Well-known vector- and matrix-based representations can efficiently represent finite domains and unary/binary predicates, and allow effective extraction of path information by generalized transitive closure/path matrix computations. In order to avoid space limitations a set of abstract sparse matrix data types was developed along with a set of operations on them. This representation forms the basis of an intelligent information system for representing and manipulating relational data.

Feyock, Stefan↗

NASA NTRS1988

Simulated final approach path captures using the microwave landing system

Computer simulation results are presented for intercepting final approach paths using various Microwave Landing System (MLS) path capture concepts. This study, conducted under the Advanced Transport Operating System (ATOPS) program, simulated these captures using the MD-80 aircraft as the study model. Several different capture concepts were investigated. Systems that could be retrofitted into existing aircraft with minimum hardware and software changes were considered. An enhanced ILS look-alike capture provided improved tracking performance over conventional ILS without using a full-up path computer. The other concepts used waypoint databases and path computers to provide smart captures. These captures included lateral path intercepts as well as vertical path control. Winds, turbulence, and MLS noise were included in the simulation. In all cases, acceptable tracking errors were obtained during transition to the final approach path.

Feather, J. B.↗

DOE OSTI2022

Practical guide to replica exchange transition interface sampling and forward flux sampling

Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of the so-called rare events that are characterized by transitions between metastable states separated by sizable free energy barriers. Their practical application, in particular to ever more complex molecular systems, is, however, not entirely trivial. Here, focusing on replica exchange transition interface sampling (RETIS) and forward flux sampling (FFS), we discuss a range of analysis tools that can be used to assess the quality and convergence of such simulations, which is crucial to obtain reliable results. The basic ideas of a step-wise evaluation are exemplified for the study of nucleation in several systems with different complexities, providing a general guide for the critical assessment of RETIS and FFS simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2012

Testing of the NASA Hypersonics Project Combined Cycle Engine Large Scale Inlet Mode Transition Experiment (CCE LlMX)

Status on an effort to develop Turbine Based Combined Cycle (TBCC) propulsion is described. This propulsion technology can enable reliable and reusable space launch systems. TBCC propulsion offers improved performance and safety over rocket propulsion. The potential to realize aircraft-like operations and reduced maintenance are additional benefits. Among most the critical TBCC enabling technologies are: 1) mode transition from turbine to scramjet propulsion, 2) high Mach turbine engines and 3) TBCC integration. To address these TBCC challenges, the effort is centered on a propulsion mode transition experiment and includes analytical research. The test program, the Combined-Cycle Engine Large Scale Inlet Mode Transition Experiment (CCE LIMX), was conceived to integrate TBCC propulsion with proposed hypersonic vehicles. The goals address: (1) dual inlet operability and performance, (2) mode-transition sequences enabling a switch between turbine and scramjet flow paths, and (3) turbine engine transients during transition. Four test phases are planned from which a database can be used to both validate design and analysis codes and characterize operability and integration issues for TBCC propulsion. In this paper we discuss the research objectives, features of the CCE hardware and test plans, and status of the parametric inlet characterization testing which began in 2011. This effort is sponsored by the NASA Fundamental Aeronautics Hypersonics project

Saunders, J. D.↗

NASA NTRS1993

Testing self-timed circuits using scan paths

Testing is an essential part of any digital system design and one that can be made much easier if testing is considered during the design process rather than after the system is complete. There are a number of techniques for integrating testability into system design, but many of these traditional testing methods used for synchronous circuits are not directly applicable to non-clocked asynchronous circuits. As a result, many asynchronous circuits do not employ design for testability techniques. A method of using the familiar model of scan paths modified to test self-timed systems are presented. Specifically, circuits designed using a library of self-timed modules to assemble systems with two-phase transition control and bundled data paths are considered. The method involves modifying these self-timed modules such that circuits designed from them have a built-in scan path.

Khoche, Ajay↗

NASA NTRS1985

Predictor laws for pictorial flight displays

Two predictor laws are formulated and analyzed: (1) a circular path law based on constant accelerations perpendicular to the path and (2) a predictor law based on state transition matrix computations. It is shown that for both methods the predictor provides the essential lead zeros for the path-following task. However, in contrast to the circular path law, the state transition matrix law furnishes the system with additional zeros that entirely cancel out the higher-frequency poles of the vehicle dynamics. On the other hand, the circular path law yields a zero steady-state error in following a curved trajectory with a constant radius. A combined predictor law is suggested that utilizes the advantages of both methods. A simple analysis shows that the optimal prediction time mainly depends on the level of precision required in the path-following task, and guidelines for determining the optimal prediction time are given.

Grunwald, A. J.↗

NASA NTRS2017

Impacts of Solar-Absorbing Aerosol Layers on the Transition of Stratocumulus to Trade Cumulus Clouds

The effects of an initially overlying layer of solar-absorbing aerosol on the transition of stratocumulus to trade cumulus clouds are examined using large-eddy simulations. For lightly drizzling cloud the transition is generally hastened, resulting mainly from increased cloud droplet number concentration (Nc) induced by entrained aerosol. The increased Nc slows sedimentation of cloud droplets and shortens their relaxation time for diffusional growth, both of which accelerate entrainment of overlying air and thereby stratocumulus breakup. However, the decrease in albedo from cloud breakup is more than offset by redistributing cloud water over a greater number of droplets, such that the diurnal-average shortwave forcing at the top of the atmosphere is negative. The negative radiative forcing is enhanced by sizable longwave contributions, which result from the greater cloud breakup and a reduced boundary layer height associated with aerosol heating. A perturbation of moisture instead of aerosol aloft leads to a greater liquid water path and a more gradual transition. Adding absorbing aerosol to that atmosphere results in substantial reductions in liquid water path (LWP) and cloud cover that lead to positive short-wave and negative longwave forcings on average canceling each other. Only for heavily drizzling clouds is the breakup delayed, as inhibition of precipitation overcomes cloud water loss from enhanced entrainment. Considering these simulations as an imperfect proxy for biomass burning plumes influencing Namibian stratocumulus, we expect regional indirect plus semi-direct forcings to be substantially negative to negligible at the top of the atmosphere, with its magnitude sensitive to background and perturbation properties.

Zhou, Xiaoli↗

NASA NTRSDate not supplied

Separation and Transition on the ROTEX-T Cone-Flare

As part of NATO STO AVT-346 “Predicting Hypersonic Boundary-Layer Transition on Complex Geometries,” coordinated experimental and computational studies were conducted on the ROTEX-T, a cone-flare geometry used in a successful flight-test experiment. At the as-flown conditions, a separation bubble existed at the compression corner. Separation, reattachment, and the multifaceted linear instability paths leading this bubble to transition to turbulence are challenging to predict, but have significant impact on surface pressure and heat flux. High-resolution background-oriented schlieren and infrared thermography measurements were made in the AFOSR–Notre Dame Large Mach-6 Quiet Tunnel at freestream unit Reynolds numbers from 5.8×10(exp 6) to 12.2×10(exp 6) m-1and nominally zero angle of attack. High-speed self-aligned focusing schlieren, infrared thermography, and focused laser differential interferometry measurements were made in the AFRL Mach-6 Ludwieg Tube from 2.2×10(exp 6) to 24.7×10(exp 6) m-1and nominally zero degrees angle of attack. The surface heat-flux and Stanton number distributions were computed. Separation and reattachment locations, as well as the flow state at each, were determined from the combination of surface and off-wall measurements. The convective and global boundary-layer instabilities of the axisymmetric laminar flow at the experimental conditions were investigated computationally. Amplification of Mack’s first and second modes were observed to have logarithmic amplification factors between 5 to 7.5 at the separation location, depending on conditions. The flow was found to be globally unstable to stationary three-dimensional disturbances concentrated in the reattachment region. Previous analysis of the ROTEX-T flight data had not assessed reattachment location or the flow state upon reattachment. Thanks to the insights gained from the coordinated, on- and off-wall ground-test measurements, these evaluations have now been made. The separation location indicated by laminar simulations is consistently numerically predicted to be upstream of the experimentally observed location for a transitional separation bubble. The cause of this difference is understood to lie in the steady-state and axisymmetric assumptions made by both solvers employed to compute the basic states analyzed, as flow topology considerations assert that unsteady two-dimensional or axisymmetric separation bubbles are structurally unstable and will become three-dimensional. Computed laminar heating rates prior to separation agreed well with experiment; transitional heating rates after reattachment were between laminar and turbulent computations.

CFD Validation↗

NASA NTRSDate not supplied

Separation and Transition on the ROTEX-T Cone-Flare

CFD Validation↗

DOE OSTI2022

The Page curve for reflected entropy

We study the reflected entropy $S_{R}$ in the West Coast Model, a toy model of black hole evaporation consisting of JT gravity coupled to end-of-the-world branes. We demonstrate the validity of the holographic duality relating it to the entanglement wedge cross section away from phase transitions. Further, we analyze the important non-perturbative effects that smooth out the discontinuity in the phase transition. By performing the gravitational path integral, we obtain the reflected entanglement spectrum analytically. The spectrum takes a simple form consisting of superselection sectors, which we interpret as a direct sum of geometries, a disconnected one and a connected one involving a closed universe. We find that area fluctuations of $\textit{O}$$\sqrt{G_N}$ spread out the $S_{R}$ phase transition in the canonical ensemble, analogous to the entanglement entropy phase transition. We also consider a Renyi generalization of the reflected entropy and show that the location of the phase transition varies as a function of the Renyi parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗