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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.

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

Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry

Accurate and efficient gradients of molecular energy with respect to nuclear degrees of freedom are essential for geometry optimization and molecular dynamics, including simulations that go beyond the Born–Oppenheimer regime. A common approach involves deriving analytical formulas for new electronic structure methods, which is often conceptually difficult and requires tedious coding. Here, we implement analytical, semi-numerical, and automatic differentiation (AD)-based gradient pathways for semiempirical Hamiltonian models in the PYSEQM software package, leveraging both graphics processing unit (GPU) and central processing unit (CPU) architectures. We further extend these capabilities to excited states calculated using the configuration interaction singles and time-dependent Hartree–Fock ansätze. We benchmark wall time, peak memory usage, and accuracy across three molecular families of varying chemical complexity, including systems of up to a thousand atoms. For ground-state simulations, analytical and AD gradients achieve near-identical GPU runtimes, while semi-numerical gradients are slower on GPU but remain competitive on CPU. For excited states, both analytical and custom AD approaches using implicit differentiation show similar performance and low memory requirements, whereas gradients with full AD are memory-limited. AD gradients match analytical ones in accuracy across all tested systems, aided by a quaternion-based diatomic frame rotation for two-center quantities that ensures smooth energy surfaces. Overall, automatic differentiation emerges as a practical alternative to analytical gradients in semiempirical quantum chemistry, offering high accuracy while allowing seamless integration in AI-driven workflows and popular packages, such as PyTorch and JAX. Our results provide actionable guidance for selecting optimal gradient strategies in large-scale ground- and excited-state molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Separation Control at Flight Reynolds Numbers: Lessons Learned and Future Directions

Active separation control, using periodic excitation, was studied experimentally at high Reynolds numbers. The effects of compressibility, mild sweep, location o excitation slot and steady momentum transfer on the efficacy of the method were identified. Tests conducted at chord Reynolds numbers as high as 40 x 10(exp 6) demonstrated that active control using oscillatory flow excitation can effectively delay flow separation from and reattach separated flow to aerodynamic surfaces at flight conditions. The effective frequencies generate one to four vortices over the controlled region at all times, regardless of the Reynolds number. The vortices are initially amplified by the separated shear-layer, and after initiating reattachment, the strength of the vortices decay as they are convected downstream. Large amplitude, low frequency vortices break down to smaller ones upon introduction at the excitation slot. The effects of steady mass transfer were compared to those of periodic excitation. It was found that steady blowing is significantly inferior to periodic excitation in terms o performance benefits and that the response to steady blowing is abrupt, and therefore undesirable from a control point of view. Steady suction and periodic excitation are comparable in effectiveness and both exhibit a gradual response to changes in the magnitude of the control input. The combination of weak steady suction and periodic excitation is extremely effective while the addition of steady blowing could be detrimental. Compressibility effects are weak as long as separation is not caused by a shock-wave/boundary-layer interaction The undesirable effects of the shock-induced separation could be alleviated by the introduction of periodic excitation upstream of the shock wave, inside the region of supersonic flow. The effects of mild sweep were also studied and periodic excitation was found to be very effective in reattaching three-dimensional separated flow. Scaling laws that correlate 2D and 3D controlled flows were tested and verified. Several performance benefits could be gained by applying the method to existing configurations, but it is expected that the full potential of the method can only be realized through the design of new configurations. A comprehensive, fully turbulent, database was generated in order to guide the development, and enable validation, of candidate unsteady CFD design tools.

Seifert, Avi↗
NASA NTRS2000

Separation Control at Flight Reynolds Numbers: Lessons Learned and Future Directions

Active separation control, using periodic excitation, was studied experimentally at high Reynolds numbers. The effects of compressibility, mild sweep, location of excitation slot and steady momentum transfer on the efficacy of the method were identified. Tests conducted at chord Reynolds numbers as high as 40 x 10(exp 6) demonstrated that active control using oscillatory flow excitation can effectively delay flow separation from, and reattach separated flow to aerodynamic surfaces at flight conditions. The effective frequencies generate one to four vortices over the controlled region at all times, regardless of the Reynolds number. The vortices are initially amplified by the separated shear-layer, and after initiating reattachment, the strength of the vortices decay as they are convected downstream. Large amplitude, low frequency vortices break down to smaller ones upon introduction at the excitation slot. The effects of steady mass transfer were compared to those of periodic excitation. It was found that steady blowing is significantly inferior to periodic excitation in terms of performance benefits and that the response to steady blowing is abrupt, and therefore undesirable from a control point of view. Steady suction and periodic excitation are comparable in effectiveness and both exhibit a gradual response to changes in the magnitude of the control input. The combination of weak steady suction and periodic excitation is extremely effective while the addition of steady blowing could be detrimental. Compressibility effects are weak as long as separation is not caused by a shock-wave/boundary-layer interaction. The undesirable effects of the shock-induced separation could be alleviated by the introduction of periodic excitation upstream of the shock wave, inside the region of supersonic flow. The effects of mild sweep were also studied and periodic excitation was found to be very effective in reattaching three-dimensional separated flow. Scaling laws that correlate 2D and 3D controlled flows were tested and verified. Several performance benefits could be gained by applying the method to existing configurations, but it is expected that the full potential of the method can only be realized through the design of new configurations. A comprehensive, fully turbulent, database was generated in order to guide the development, and enable validation, of candidate unsteady CFD design tools.

Pack, LaTunia G.↗
NASA NTRS1988

CODAC (Cockpit Oriented Display of Aircraft Configurations) version 1.4 user's guide

The Cockpit Oriented Display of Aircraft Configurations (CODAC) package is an interactive FORTRAN 77 graphics program which produces high quality publication grade hidden line images of three dimensional wireframe objects. The term, Cockpit Oriented, is used because CODAC rotates objects relative to the changing aircraft axis system (rather than about a fixed global axis system) and uses the more familiar directions of yaw, roll, and pitch. In addition, CODAC accepts geometry data in a variety of formats (LaWGS, Craidon, Hess, and FVS data check), and automatically selects the appropriate panel driver. Finally, CODAC makes full use of the Precision Visuals' DI-3000 metafile option, allowing users to save, edit, and print images for group presentations or research publications.

Bingel, Bradford D.↗
NASA NTRS1995

Navier-Stokes Computations on Full Wing-Body Configuration with Oscillating Control Surfaces

Unsteady Navier-Stokes simulations have been performed for vortical flows over an "arrow-wing" configuration of a supersonic transport in the transonic regime. Computed steady pressures and integrated force coefficients with and without control surface deflection at a moderate angle of attack are compared with experiment. For unsteady cases, oscillating trailing-edge control surfaces are modeled by using moving grids. Response characteristics between symmetric and antisymmetric oscillatory motions of the control surfaces on the left and right wings are studied. The antisymmetric case produces higher lift than the steady case with no deflection and the unsteady symmetric case produces higher lift than the antisymmetric case. The detailed analysis of the wake structure revealed a strong interaction between the primary vortex and the wake vortex sheet from the flap region when the flap is deflected up.

Obayashi, Shigeru↗
NASA NTRSDate not supplied

Flight Simulator Demonstration and Certification Implications of Powertrain Failure Mitigation in a Partial Turboelectric Aircraft

The Single-aisle Turboelectric AiRCraft with Aft Boundary Layer propulsor (STARC ABL) is a concept aircraft with a partial turboelectric powertrain. The complexity and integrated nature of the partial turboelectric powertrain architecture presents failure modes and hazards not found in conventional aircraft propulsion designs. Previously, various electrical and mechanical faults and associated recovery modes were demonstrated in a dynamic model of the powertrain. It was shown that certain faults were catastrophic without recovery logic, due specifically to the interaction of the subsystems. However, in each case, the logic, known as a reversionary control mode, enabled continued operation with assumed sufficient thrust to maintain safe flight. The current work evaluates the powertrain faults and recovery strategies using a full aircraft model in a piloted flight simulator, and places it in the context of current regulatory practice. Faults initiated in flight were successfully mitigated, with the accommodated aircraft subsequently evaluated against certification requirements for three-engine aircraft, which were shown to be appropriate for the STARC-ABL configuration.

STARC-ABL↗
NASA NTRSDate not supplied

Flight Simulator Demonstration and Certification Implications of Powertrain Failure Mitigation in a Partial Turboelectric Aircraft

The Single-aisle Turboelectric AiRCraft with Aft Boundary Layer propulsor (STARC ABL) is a concept aircraft with a partial turboelectric powertrain. The complexity and integrated nature of the partial turboelectric powertrain architecture presents failure modes and hazards not found in conventional aircraft propulsion designs. Previously, various electrical and mechanical faults and associated recovery modes were demonstrated in a dynamic model of the powertrain. It was shown that certain faults were catastrophic without recovery logic, due specifically to the interaction of the subsystems. However, in each case, the logic, known as a reversionary control mode, enabled continued operation with assumed sufficient thrust to maintain safe flight. The current work evaluates the powertrain faults and recovery strategies using a full aircraft model in a piloted flight simulator, and places it in the context of current regulatory practice. Faults initiated in flight were successfully mitigated, with the accommodated aircraft subsequently evaluated against certification requirements for three-engine aircraft, which were shown to be appropriate for the STARC-ABL configuration.

STARC-ABL↗
NASA NTRS2023

Flight Simulator Demonstration and Certification Implications of Powertrain Failure Mitigation in a Partial Turboelectric Aircraft

The Single-aisle Turboelectric AiRCraft with Aft Boundary Layer propulsor (STARC ABL) is a concept aircraft with a partial turboelectric powertrain. The complexity and integrated nature of the partial turboelectric powertrain architecture presents failure modes and hazards not found in conventional aircraft propulsion designs. Previously, various electrical and mechanical faults and associated recovery modes were demonstrated in a dynamic model of the powertrain. It was shown that certain faults were catastrophic without recovery logic, due specifically to the interaction of the subsystems. However, in each case, the logic, known as a reversionary control mode, enabled continued operation with assumed sufficient thrust to maintain safe flight. The current work evaluates the powertrain faults and recovery strategies using a full aircraft model in a piloted flight simulator, and places it in the context of current regulatory practice. Faults initiated in flight were successfully mitigated, with the accommodated aircraft subsequently evaluated against certification requirements for three-engine aircraft, which were shown to be appropriate for the STARC-ABL configuration.

certification↗
NASA NTRS1993

Noise levels from a model turbofan engine with simulated noise control measures applied

A study of estimated full-scale noise levels based on measured levels from the Advanced Ducted Propeller (ADP) sub-scale model is presented. Testing of this model was performed in the NASA Lewis Low Speed Anechoic Wind Tunnel at a simulated takeoff condition of Mach 0.2. Effective Perceived Noise Level (EPNL) estimates for the baseline configuration are documented, and also used as the control case in a study of the potential benefits of two categories of noise control. The effect of active noise control is evaluated by artificially removing various rotor-stator interaction tones. Passive noise control is simulated by applying a notch filter to the wind tunnel data. Cases with both techniques are included to evaluate hybrid active-passive noise control. The results for EPNL values are approximate because the original source data was limited in bandwidth and in sideline angular coverage. The main emphasis is on comparisons between the baseline and configurations with simulated noise control measures.

Hall, David G.↗
NASA NTRS2009

Supersonic Testing of 0.8 m Disk Gap Band Parachutes in the Wake of a 70 Deg Sphere Cone Entry Vehicle

Supersonic wind tunnel testing of Viking-type 0.8 m Disk-Gap-Band (DGB) parachutes was conducted in the NASA Glenn Research Center 10'x10' wind-tunnel. The tests were conducted in support of the Mars Science Laboratory Parachute Decelerator System development and qualification program. The aerodynamic coupling of the entry-vehicle wake to parachute flow-field is under investigation to determine the cause and functional dependence of a supersonic canopy breathing phenomenon referred to as area oscillations, characteristic of DGB's above Mach 1.5 operation. Four percent of full-scale parachutes (0.8 m) were constructed similar to the flight-article in material and construction techniques. The parachutes were attached to a 70-deg sphere-cone entry-vehicle to simulate the Mars flight configuration. The parachutes were tested in the wind-tunnel from Mach 2 to 2.5 in a Reynolds number range of 2x105 to 1x106, representative of a Mars deployment. Three different test configurations were investigated. In the first two configurations, the parachutes were constrained horizontally through the vent region to measure canopy breathing and wake interaction for fixed trim angles of 0 and 10 degrees from the free-stream. In the third configuration the parachute was unconstrained, permitted to trim and cone, similar to free-flight (but capsule motion is constrained), varying its alignment relative to the entry-vehicle wake. Non-intrusive test diagnostics were chosen to quantify parachute performance and provide insight into the flow field structure. An in-line loadcell provided measurement of unsteady and mean drag. Shadowgraph of the upstream parachute flow field was used to capture bow-shock motion and wake coupling. Particle image velocimetry provided first and second order flow field statistics over a planar region of the flow field, just upstream of the parachute. A photogrammetric technique was used to quantify fabric motion using multiple high speed video cameras to record the location in time and space of reflective targets placed on the canopy interior. The experimental findings including an updated drag model and the physical basis of the area oscillation phenomenon will be discussed.

EDL↗
DOE OSTI2024

Nature of polariton transport in a Fabry-Perot cavity

Fabry-Perot microcavities can strongly enhance interactions between light and molecules, leading to the formation of hybrid light-matter states known as polaritons. Polaritons possess much smaller effective masses and much larger group velocities when the molecules are resonant with cavity modes that have finite (nonzero) in-plane wave vectors, giving rise to the possibilities of long-range and ultrafast ballistic transport. In this paper, we present the results of numerical simulations of the ultrafast ballistic transport phenomenon in real space and time during and after initialization with a short, spatially localized pulse. Here, we address this problem with two approaches: the standard transfer-matrix method (TMM) for planar structures and a second simulation based on the numerical solution of the Maxwell-Bloch equations that can be used for general configurations (complex metasurfaces, for instance) and excitation modes. The agreement between the TMM and the full numerical calculation with the Maxwell-Bloch equations when applied to multilayer planar configurations provides proof of the validity of both approaches for the present analyses. Overall, we find that the transport of the molecular excitons inside the cavity synchronize with the evolution of the enhanced electromagnetic field inside the cavity. Moreover, the synchronized transport rate is in good agreement with the group velocities predicted from a calculated dispersion relation across a wide range of frequencies. Finally, we relate the group velocity to the Hopfield coefficient obtained from quantum modeling and suggest that the dependence of light-matter coupling on the in-plane wave vector can be an important but overlooked factor for understanding the transport behavior of polaritons. These simulations provide an intuitive tool for understanding the collective motion of light and excitons and helps us to better understand how experimental observations of polaritons should be interpreted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Reexpansion of charged nanoparticle assemblies in concentrated electrolytes

Electrostatic forces in solutions are highly relevant to a variety of fields, ranging from electrochemical energy storage to biology. However, their manifestation in concentrated electrolytes is not fully understood, as exemplified by counterintuitive observations of colloidal stability and long-ranged repulsions in molten salts. Highly charged biomolecules, such as DNA, respond sensitively to ions in dilute solutions. Here, we use non-base-pairing DNA-coated nanoparticles (DNA-NP) to analyze electrostatic interactions in concentrated salt solutions. Despite their negative charge, these conjugates form colloidal crystals in solutions of sufficient divalent cation concentration. We utilize small-angle X-ray scattering (SAXS) to study such DNA-NP assemblies across the full accessible concentration ranges of aqueous CaCl 2 , MgCl 2 , and SrCl 2 solutions. SAXS shows that the crystallinity and phases of the assembled structures vary with cation type. For all tested salts, the aggregates contract with added ions at low salinities and then begin expanding above a cation-dependent threshold salt concentration. Wide-angle X-ray scattering (WAXS) reveals enhanced positional correlations between ions in the solution at high salt concentrations. Complementary molecular dynamics simulations show that these ion–ion interactions reduce the favorability of dense ion configurations within the DNA brushes below that of the bulk solution. Measurements in solutions with lowered permittivity demonstrate a simultaneous increase in ion coupling and decrease in the concentration at which aggregate expansion begins, thus confirming the connection between these phenomena. Our work demonstrates that interactions between charged objects continue to evolve considerably into the high-concentration regime, where classical theories project electrostatics to be of negligible consequence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2016

CubeSub - A CubeSat Based Submersible Testbed for Space Technology

This report is a Master's Thesis in Aerospace Engineering, performed at the NASA Ames Research Center. It describes the development of the CubeSub, a submersible testbed compatible with the CubeSat form factor. The CubeSub will be used to mature technology and operational procedures to be used in space exploration, and possibly also as a tool for exploration of Earthly environments. CubeSats are carried as payloads, either containing technology to be tested or experiments and sensors for scientific use. The CubeSub is designed to be built up by modules, which can be assembled in different configurations to fulfill different needs. Each module is powered individually and intermodular communication is wireless, reducing the need for wiring. The inside of the hull is flooded with ambient water to simplify the interaction between payloads and surrounding environment. The overall shape is similar to that of a conventional AUV, slender and smooth. This is to make for a low drag, reduce the risk of snagging on surrounding objects and make it possible to deploy through an ice sheet via a narrow borehole. Rapid prototyping is utilized to a large extent, with full-scale prototypes being constructed through 3D-printing and with COTS (Commercial Off-The-Shelf) components. Arduino boards are used for control and internal communication. Modules required for basic operation have been designed, manufactured and tested. Each module is described with regards to its function, design and manufacturability. By performing tests in a pool it was found that the basic concept is sound and that future improvements include better controllability, course stability and waterproofing of electrical components. Further development is needed to make the CubeSub usable for its intended purposes. The largest gains are expected to be found by developing the software and improving controllability.

Europa↗
NASA NTRSDate not supplied

Novel Tilting Ducted-Fan Aerial Vehicle Configurations

There has been recent renewed interested in ducted-fan, powered-lift vertical takeoff and landing aircraft vehicles for uninhabited aerial vehicle and urban aerial mobility aerial applications. Early work was conducted in the 1950’s to the late 1980’s into ducted-fan vehicles, especially at the time for military missions. The focus of ducted-fan research began to shift to UAV’s and personal air transportation in the 2000’s. Work in the early 2000’s fostered interest into ducted-fan aerial vehicles for vertical lift planetary aerial vehicle missions, especially for missions to Titan, a moon of Saturn. For example, early work at NASA Ames conducted the first known investigation into oval ducts (with internal tandem fans) to be used for these aerial vehicles. The use of twin oval ducts (with internal tandem fans) allowed the use of quadrotor-style rotor rpm control for vehicle trim (in hover, for transition to high-speed forward flight the addition of a tilt-actuator to pitch the twin oval ducts forward to be aligned with the freestream needed to be added to the control approach. This current study explores open-rotor, single isolated ducted-fan, and full vehicle configuration aerodynamic performance for hover, transition, and cruise regimes for novel tilting ducted-fan aerial vehicle configurations. The objective of this study is to better understand the design aerodynamics trade space for noncircular tilting ducted-fans. The primary analysis tool used in this paper is the mid-fidelity computational fluid dynamics RotCFD tool. Several interesting and largely unexplored rotor-on-rotor (or fan-on-fan), duct-on-rotor, rotor- on-duct, and duct-on-airframe are examined in this paper. Many of these aerodynamic interactions are the key to overall aerial vehicle performance. Limited parametric sweeps of rotor-to-rotor spacing (and, therefore, sizing and shape of the enveloping ducts) for the various duct configurations will also be performed. The trade-offs between duct thrust augmentation in hover versus improved transition controllability versus improved cruise L/D will be discussed for various novel duct configurations. These ducted-fan configurations include oval ducts, ‘figure-eight’ ducts, and ‘B-shaped’ ducts, among others.

Ducted-Fan↗
NASA NTRS1993

Navier-Stokes computations on full-span wing-body configuration with oscillating control surfaces

Unsteady Navier-Stokes simulations have been performed for vortical flows over an 'arrow-wing' configuration of a supersonic transport in the transonic regime. Computed steady pressures and integrated force coefficients with and without control surface deflection at a moderate angle of attack are compared with experiment. For unsteady cases, oscillating trailing-edge control surfaces are modeled by using moving grids. Response characteristics between symmetric and anti-symmetric oscillatory motions of the control surfaces on the left and right wings are studied. The anti-symmetric case produces higher lift than the steady case with no deflection, and the unsteady symmetric case produces higher lift than the anti-symmetric case. The detailed analysis of the wake structure revealed a strong interaction between the primary vortex and the wake vortex sheet from the flap region when the flap is deflected up.

Obayashi, Shigeru↗
DOE OSTI2020

Sensitivity of Wind Turbine Array Downstream Effects to the Parameterization Used in WRF

The Weather Research and Forecasting (WRF) Model has been extensively used for wind energy applications, and current releases include a scheme that can be applied to examine the effects of wind turbine arrays on the atmospheric flow and electricity generation from wind turbines. Herein we present a high-resolution simulation using two different wind farm parameterizations: 1) the “Fitch” parameterization that is included in WRF releases and 2) the recently developed Explicit Wake Parameterization (EWP) scheme. We compare the schemes using a single yearlong simulation for a domain centered on the highest density of current turbine deployments in the contiguous United States (Iowa). Pairwise analyses are applied to diagnose the downstream wake effects and impact of wind turbine arrays on near-surface climate conditions. On average, use of the EWP scheme results in small-magnitude wake effects within wind farm arrays and faster recovery of full WT array wakes. This in turn leads to smaller impacts on near-surface climate variables and reduced array–array interactions, which at a systemwide scale lead to summertime capacity factors (i.e., the electrical power produced relative to nameplate installed capacity) that are 2%–3% higher than those from the more commonly applied Fitch parameterization. It is currently not possible to make recommendations with regard to which wind farm parameterization exhibits higher fidelity or to draw inferences with regard to whether the relative performance may vary with prevailing climate conditions and/or wind turbine deployment configuration. However, the sensitivities documented herein to the wind farm parameterization are of sufficient magnitude to potentially influence wind turbine array siting decisions. Thus, our research findings imply high value in undertaking combined long-term high-fidelity observational studies in support of model validation and verification.

17 WIND ENERGY↗
NASA NTRS1985

Structural load challenges during space shuttle development

The challenges that resulted from the unique configuration of the space shuttle and capabilities developed to meet these challenges are described. The methods and the organization that were developed to perform dynamic loads analyses on the space shuttle configuration and to assess dynamic data developed after design are discussed. Examples are presented from the dynamic loads analysis of the lift-off and maximum dynamic pressure portion of ascent. Also shown are orbital flight test results, for which selected predicted responses are compared to measured data for the lift-off and high-dynamic-pressure times of ascent. These results have generally verified the design analysis. However, subscale testing was found to be deficient in predicting full-scale results in two areas: the ignition overpressure at lift-off and the aerodynamics/plume interactions at high-q boost. In these areas, the results of the flight test program were accommodated with no impact to the vehicle design.

Mackey, A. C.↗