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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

From Oxygen Generation to Metals Production: In Situ Resource Utilization by Molten Oxide Electrolysis

For the exploration of other bodies in the solar system, electrochemical processing is arguably the most versatile technology for conversion of local resources into usable commodities: by electrolysis one can, in principle, produce (1) breathable oxygen, (2) silicon for the fabrication of solar cells, (3) various reactive metals for use as electrodes in advanced storage batteries, and (4) structural metals such as steel and aluminum. Even so, to date there has been no sustained effort to develop such processes, in part due to the inadequacy of the database. The objective here is to identify chemistries capable of sustaining molten oxide electrolysis in the cited applications and to examine the behavior of laboratory-scale cells designed to generate oxygen and to produce metal. The basic research includes the study of the underlying high-temperature physical chemistry of oxide melts representative of lunar regolith and of Martian soil. To move beyond empirical approaches to process development, the thermodynamic and transport properties of oxide melts are being studied to help set the limits of composition and temperature for the processing trials conducted in laboratory-scale electrolysis cells. The goal of this investigation is to deliver a working prototype cell that can use lunar regolith and Martian soil to produce breathable oxygen along with metal by-product. Additionally, the process can be generalized to permit adaptation to accommodate different feedstock chemistries, such as those that will be encountered on other bodies in the solar system. The expected results of this research include: (1) the identification of appropriate electrolyte chemistries; (2) the selection of candidate anode and cathode materials compatible with electrolytes named above; and (3) performance data from a laboratory-scale cell producing oxygen and metal. On the strength of these results it should be possible to assess the technical viability of molten oxide electrolysis for in situ resource utilization on the Moon and Mars. In parallel, there may be commercial applications here on earth, such as new green technologies for metals extraction and for treatment of hazardous waste, e.g., fixing heavy metals.

Khetpal, Deepak↗
NASA NTRS1997

Combined Numerical/Analytical Perturbation Solutions of the Navier-Stokes Equations for Aerodynamic (Ejector Nozzle) Flows

In spite of the rapid advances in both scalar and parallel computational tools, the large number and breadth of variables involved in aerodynamic systems make the use of parabolized or even boundary layer fluid flow models impractical for both preliminary design and inverse design problems. Given this restriction, we have concluded that reduced or approximate models are an important family of tools for design purposes. This study of a combined perturbation/numerical modeling methodology with an application to ejector-mixer nozzles (shown schematically in the following figure) is nearing completion. The work is being funded by a grant from the NASA Lewis Research Center to Texas A&M University. These ejector-mixer nozzle models are designed to be of use to the High Speed Civil Transport Program and may be adopted by both NASA and industry. A computer code incorporating the ejector-mixer models is under development. This code, the Differential Reduced Ejector/Mixer Analysis (DREA), can be run fast enough to be used as a subroutine or to be called by a design optimization routine. Simplified conservation equations--x-momentum, energy, and mass conservation--are used to define the model. Unlike other preliminary design models, DREA requires minimal empirical input and includes vortical mixing and a fully compressible formulation among other features. DREA is being validated by comparing it with results obtained from open literature and proprietary industry data. Preliminary results for a subsonic ejector and a supersonic ejector are shown. In addition, dedicated experiments have been performed at Texas A&M. These experiments use a hydraulic/gas flow analog to provide information about the inviscid mixing interface structure. Final validation and documentation of this work is expected by May of 1997. However, preliminary versions of DREA can be expected in early 1997. In summary, DREA provides a sufficiently detailed and realistic ejector-mixer nozzle model at a computational cost compatible with preliminary design applications.

DeChant, Lawrence J.↗
NASA NTRS2016

Improving Fidelity of Launch Vehicle Liftoff Acoustic Simulations

Launch vehicles experience high acoustic loads during ignition and liftoff affected by the interaction of rocket plume generated acoustic waves with launch pad structures. Application of highly parallelized Computational Fluid Dynamics (CFD) analysis tools optimized for application on the NAS computer systems such as the Loci/CHEM program now enable simulation of time-accurate, turbulent, multi-species plume formation and interaction with launch pad geometry and capture the generation of acoustic noise at the source regions in the plume shear layers and impingement regions. These CFD solvers are robust in capturing the acoustic fluctuations, but they are too dissipative to accurately resolve the propagation of the acoustic waves throughout the launch environment domain along the vehicle. A hybrid Computational Fluid Dynamics and Computational Aero-Acoustics (CFD/CAA) modeling framework has been developed to improve such liftoff acoustic environment predictions. The framework combines the existing highly-scalable NASA production CFD code, Loci/CHEM, with a high-order accurate discontinuous Galerkin (DG) solver, Loci/THRUST, developed in the same computational framework. Loci/THRUST employs a low dissipation, high-order, unstructured DG method to accurately propagate acoustic waves away from the source regions across large distances. The DG solver is currently capable of solving up to 4th order solutions for non-linear, conservative acoustic field propagation. Higher order boundary conditions are implemented to accurately model the reflection and refraction of acoustic waves on launch pad components. The DG solver accepts generalized unstructured meshes, enabling efficient application of common mesh generation tools for CHEM and THRUST simulations. The DG solution is coupled with the CFD solution at interface boundaries placed near the CFD acoustic source regions. Both simulations are executed simultaneously with coordinated boundary condition data exchange.

Liever, Peter↗
NASA NTRS2011

Locating the Accretion Footprint on a Herbig Ae Star: MWC 480

Accretion is a fundamental process which establishes the dynamics of the protoplanetary disk and the final properties of the forming star. In solar-type stars, the star-disk coupling is determined by the magnetic field structure, which is responsible for funneling material from the disk midplane to higher latitudes on the star. Here, we use pan-chromatic data for the Herbig Ae star MWC 480 to address whether similar processes occur in intermediate-mass stars. MWC 480 has X-ray emission typical of actively accreting Herbig Ae stars, but with 5-9 x more photoelectric absorption than expected from optical and FUV data. We consider 3 sources for the absorption: the disk absorption in a wind or jet, and accretion. While we detect the disk in scattered light in are-analysis of archival HST data. the data are consistent with grazing illumination of the dust disk. We find that MWC 480's disk is stratified, geometrically thin, and is not responsible for the observed photoelectric absorption. MWC 480 drives a bipolar jet, but with a mass loss rate which is low compared to other Herbig Ae stars, where the outflow is more favorably oriented and enhanced photoelectric absorption is not seen. This excludes a jet or wind origin for the enhanced photoelectric absorption. We compare MWC 480's 0 VI emission with other Herbig Ae stars. The distribution of the emission in inclination, and lack of a correlation of profile shape and system inclination excludes equatorially-confined accretion for the FUSE Herbig Ae stars. The photoelectric absorption data further suggest that the accretion footprint on MWC 480 and other Herbig Ae stars is located at high temperate, rather than polar, latitudes. These findings support the presence of funneled accretion in MWC 480 and Herbig Ae stars, strengthening the parallel to T Tauri stars.

Grady, C. A.↗
NASA NTRS2018

Electrodynamic Dust Shield (EDS) Preparation for MISSE-11 Launch

The dusty surfaces of the Moon, Mars, and various asteroids present a significant challenge to NASA’s manned and unmanned space exploration efforts. The fine, electrostatically charged dust is difficult to remove and has resulted in vision obscuration, false instrument readings, contamination, elevated temperatures, performance reduction, and equipment failure. To alleviate these problems, NASA KSC’s Electrostatics and Surface Physics Laboratory (ESPL) is developing active dust mitigation systems for solar system exploration and in situ resource utilization (ISRU). Part of KSC’s Swamp Works system, the lab emphasizes fast-paced, hands-on, cost-effective, and collaborative innovation. The Electrodynamic Dust Shield (EDS) is an ESPL technology being developed to prevent dust accumulation on space components. It consists of a dielectric substrate embedded with parallel electrodes which, when applied with high voltage out-of-phase waveforms, produce a traveling electric field wave that scatters dust particles from its surface via dielectrophoretic and electrostatic forces. The EDS is currently fully functional and has been tested for scalability and endurance in reduced gravity/pressure flight. Next, it will be part of the May 2019 Materials International Space Station Experiment-11 (MISSE-11) payload, which will test small shield samples for performance durability with exposure to the harsh space environment. The summer objective was to test EDS functionality before active and passive dust shield samples launch on MISSE-11, in order to screen for good flight/control samples as well as to compare pre-flight and post-flight clearing efficiencies. I imaged glass and Kapton shields of 2-phase and 3-phase electrode configurations with the Keyence VHX-5000 digital microscope to check for damage before and after all testing for a qualitative pre-flight baseline; helped with vacuum testing of high-voltage shield breakdown; assembled shields and wires using Electrobond 004 silver epoxy; and helped with vacuum and cryogenic dust clearance testing of assembled EDS systems. I learned CAD (computer-aided design) and 3D printing skills to create parts for a shaker table/motor assembly, which will allow for repeatable experiments by evening out EDS dust distribution in a consistent manner prior to dust scattering testing. I will also be improving the interfacing with Alpha Space’s prototype Data Communications Unit (DCU), a payload component to control power to the EDS and store data, by mapping the DCU structure upon power-up and writing shell scripts to improve various processes. Finally, I also CADed and 3D-printed plastic supports for three different geometries of the Electrostatic Precipitator (ESP), a project that aims to use high voltage electrodes to charge and filter out dust from the Martian atmosphere drawn for ISRU devices. This work on dust mitigation technologies will help to support future robotic and human space exploration missions, including NASA’s Journey to Mars; the EDS has especially significant applications to spacecraft solar panels, thermal radiators, viewports, and astronaut visors. This opportunity has also allowed me to become more familiar with various lab equipment and hardware testing, develop key modeling skills in SolidWorks, explore past and present components critical to America’s space program, work with inspiring peers and mentors, and ascertain my dream of working permanently for NASA.

space↗
NASA NTRS2020

X-HAB 2020: AR Field Treks Summary and Conclusions

As part of the FY20 X-Hab Challenge, BLiSS sought to create an Augmented Reality (AR) toolkit to help with analog field trek operations under the supervision of the Solar System Exploration Research Virtual Institute (SSERVI). These treks are operational and technical demonstrations at space-like destinations on Earth to test current extra-vehicular activity (EVA) techniques. While BLiSS as an organization has experience studying operational tasks such as this, it has never developed AR software at this scale. For that reason, another team at the University was brought on to work in parallel. The Collaborative Lab for Advancing Work in Space (CLAWS) is a veteran group of the NASA Spacesuit User Interface Technologies for Students (SUITS) challenge in which Hololens displays for astronauts are created within a year. The operational and technological pairing was ideally suited for tackling this problem. The team divided its responsibilities so that BLiSS would handle the research required to shape the project. As this deliverable had an end user, it was decided that interviewing these field geologists and operations specialists would provide the best insight. These interviews paired with literature review would reveal niche applications for AR that remained within feasible bounds. These science-driven EVAs in unknown terrain require more flexible tools than the current generation of EVA assistants. Rather than focus on sequential instructions, there instead needs to be a broad toolkit that's only called upon in specific instances. This AR Toolkit for Lunar Astronauts and Scientists (ATLAS) became the development goal of the project: create a non-intrusive assembly of tools that could be accessed in AR on the field. The current ATLAS design makes use of a geospatially and temporally annotated eld note system called GeoNotes. This allows for data to be collected and coordinated in a way that's synchronized across time, space, and different users. A Mission Control Center (MCC) and Mobile Support Equipment (MSE) were all needed to transport the AR headset into the field with the user. A network infrastructure was designed and set up within the University to enable this functionality. The software is based on a Protocol-Module structure that allows for modular development of each capability. A Protocol Manager coordinates different protocols that make use of modules. Each module tackles a different individual task while the protocol puts each one to use. The protocol manager coordinates when these are called to be used. This software is hosted on a head-mounted display (HMD) with the MCC acting as support from afar. While the software would be unit-tested at each level and each hardware component verified, a final demonstration would serve to prove the system's capabilities: an analog field trek. The team would prepare to support a user in a remote location from the MCC back at the University. A local area near campus would be tested before going out to do sample field geology further away. This unfortunately became impossible with the arrival of COVID-19. Access to all of the facilities to complete the project as planned were shut down. Our team was scattered across the globe and forced to complete the rest virtually. Adjustments were made to produce a small virtual concept in Adobe XD in the meantime. Even digital surveys were created based on the NASA task-load index (TLX) originally intended for testing actual users. The goal shifted towards completing software and getting feedback on the user interfaces (UI) and user experiences (UX). This team has reformed in response to COVID and its focus has shifted to what can be done remotely. There is still an intention to finish the original deliverable described in this report. The work has been expanded beyond the original X-Hab challenge and has instead become its own research e ort to be continued afterwards. This report collects the processes and knowledge gained from a year of studying and working at this problem with two teams. It should preserve it for the time until the world returns to normal and work can resume. CLAWS will be taking over full responsibility from that point forward, eventually surpassing the original needs of the project. While this document captures the work done towards an eventual end, the CLAWS team has written their own proposal alongside it. It outlines a new future for ATLAS beyond X-Hab, BLiSS, and hopefully beyond COVID-19. This project began as a vague goal hoping to place a new technology into the unique setting of exploration science. The project has since comfortably taken root and will hopefully bloom over the next year.

Alex Sena↗
NASA NTRS2016

Tethered Space Satellite-1 (TSS-1): Wound About a Bolt

In the early 1990's US and Italian scientists collaborated to study the electrodynamics on a long tether between two satellites as it moved through the electrically charged portion of Earth's atmosphere called the ionosphere. Potential uses for the electrical current induced in the long wire include power and thrust generation for a satellite, momentum exchange, artificial gravity, deployment of sensors or antennas, and gravity-gradient stabilization. The Tethered Space Satellite (TSS) was a first-of-its-kind experiment with long tethers in space. It consisted of a satellite with science experiments attached to a 12.5 mile long, very thin (0.10 inch diameter) copper wire assembly wound around a spool in the deployer reel mechanism. The whole mechanism sits on a pallet that is installed into the Shuttle bay. At an altitude of 160 nautical miles above earth, the satellite would be deplodeployed from the Shuttle bay by raising it on a boom facing away from Earth. Once cleared of the bay, the deployer mechanism would slowly feed out the 12-plus miles of tether. Scientific data would be collected throughout the operation, after which the satellite would be reeled back in. A receiver spool to catch the 12.5 mile tether as it was being unwound by the deployer reel mechanism was set up to do the system-level test of deployer real mechanism prior to installing the loaded pallet into the Shuttle bay. The system level tests were required before the pallet could be installed into the Space Shuttle cargo bay. A few months before flight, the system level tests, including unreeling and reeling the tether, were completed at Kennedy Space Center (KSC) and the TSS payload was installed onto the Spacelab pallet. Some of this testing equipment was then shipped back to the contractor, Martin Marietta. Integration with the Shuttle began. Systems-level load analyses, which cannot be run until all information about each payload is finalized, was run in parallel with the physical integration of the hardware into the Shuttle payload bay. An analysis, called Coupled loads analysis, incorporates any updates to the model due to system level tests of all the different payloads, and any changes that were found during integration. Engineering analysis examines the worst case scenarios for the loads the hardware will see. The two times during the mission where the dynamic loads are the worst were 1) the first 10-second portion of Shuttle lift off, and 2) a 2-second time during landing when the landing gears hit the ground. The coupled loads analysis using the final verification loads showed that a single bolt attaching the deployer reel mechanism to the support structure had a "negative margin" - which is an indication that it might fail - during touch down. Hardware certification rules do not allow for hardware to fly with negative margins. A structural failure of one payload could have serious or catastrophic consequences to other payloads, or may significantly damage the Orbiter. The issue had to be resolved before the flight.

O'Connor, Brian↗
DOE OSTI2019

Nalu-Wind and OpenFAST: A high-fidelity modeling and simulation environment for wind energy. Milestone ECP-Q2-FY19

The goal of the ExaWind project is to enable predictive simulations of wind farms comprised of many megawatt-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. The primary physics codes in the ExaWind project are Nalu-Wind, which is an unstructured-grid solver for the acoustically incompressible Navier-Stokes equations, and OpenFAST, which is a whole-turbine simulation code. The Nalu-Wind model consists of the mass-continuity Poisson-type equation for pressure and a momentum equation for the velocity. For such modeling approaches, simulation times are dominated by linear-system setup and solution for the continuity and momentum systems. For the ExaWind challenge problem, the moving meshes greatly affect overall solver costs as reinitialization of matrices and recomputation of preconditioners is required at every time step. This milestone represents the culmination of several parallel development activities towards the goal of establishing a full-physics simulation capability for modeling wind turbines operating in turbulent atmospheric inflow conditions. The demonstration simulation performed in this milestone is the first step towards the "ground truth" simulation and includes the following components: neutral atmospheric boundary layer inflow conditions generated using a precursor simulation, a hybrid RANS/LES simulation of the wall-resolved turbine geometry, hybridization of the turbulence equations using a blending function approach to transition from the atmospheric scales to the blade boundary layer scales near the turbine, fluid-structure interaction (FSI) that accounts for the complete set of blade deformations (bending, twisting and pitch motion, yaw and tower displacements) by coupling to a comprehensive turbine dynamics code (OpenFAST). The use of overset mesh methodology for the simulations in this milestone presents a significant deviation from the previous efforts where a sliding mesh approach was employed to model the rotation of the turbine blades. The choice of overset meshes was motivated by the need to handle arbitrarily large deformations of the blade and to allow for blade pitching in the presence of a controller and the ease of mesh generation compared to the sliding mesh approach. FSI and the new timestep algorithm used in the simulations were developed in partnership with the A2e High-Fidelity Modeling project. The individual physics components were verified and validated (V%V) through extensive code-to-code comparisons and with experiments where possible. The detailed V&V efforts provide confidence in the final simulation where these physics models were combined together even though no detailed experimental data is available to perform validation of the final configuration. Taken together, this milestone successfully demonstrated the most advanced simulation to date that has been performed with Nalu-Wind.

17 WIND ENERGY↗
NASA NTRS1995

Navier-Stokes Aerodynamic Simulation of the V-22 Osprey on the Intel Paragon MPP

The paper will describe the Development of a general three-dimensional multiple grid zone Navier-Stokes flowfield simulation program (ENS3D-MPP) designed for efficient execution on the Intel Paragon Massively Parallel Processor (MPP) supercomputer, and the subsequent application of this method to the prediction of the viscous flowfield about the V-22 Osprey tiltrotor vehicle. The flowfield simulation code solves the thin Layer or full Navier-Stoke's equation - for viscous flow modeling, or the Euler equations for inviscid flow modeling on a structured multi-zone mesh. In the present paper only viscous simulations will be shown. The governing difference equations are solved using a time marching implicit approximate factorization method with either TVD upwind or central differencing used for the convective terms and central differencing used for the viscous diffusion terms. Steady state or Lime accurate solutions can be calculated. The present paper will focus on steady state applications, although time accurate solution analysis is the ultimate goal of this effort. Laminar viscosity is calculated using Sutherland's law and the Baldwin-Lomax two layer algebraic turbulence model is used to compute the eddy viscosity. The Simulation method uses an arbitrary block, curvilinear grid topology. An automatic grid adaption scheme is incorporated which concentrates grid points in high density gradient regions. A variety of user-specified boundary conditions are available. This paper will present the application of the scalable and superscalable versions to the steady state viscous flow analysis of the V-22 Osprey using a multiple zone global mesh. The mesh consists of a series of sheared cartesian grid blocks with polar grids embedded within to better simulate the wing tip mounted nacelle. MPP solutions will be shown in comparison to equivalent Cray C-90 results and also in comparison to experimental data. Discussions on meshing considerations, wall clock execution time, load balancing, and scalability will be provided.

Vadyak, Joseph↗
DOE OSTI2019

Analysis of the MHD stability and energetic particles effects on EIC events in LHD plasma using a Landau-closure model

The aim of this study is to perform a theoretical analysis of the magnetohydrodynamic (MHD) stability and energetic particle effects on a LHD equilibria, calculated during a discharge where energetic-ion-driven resistive interchange mode (EIC) events were triggered. Here, we use the reduced MHD equations to describe the linear evolution of the poloidal flux and the toroidal component of the vorticity in a full 3D system, coupled with equations of density and parallel velocity moments for the energetic particles species, including the effect of the acoustic modes, multiple energetic particles (EP) species, helical couplings and helically trapped EP. We add the Landau damping and resonant destabilization effects using a closure relation. The simulations suggest that the helically trapped EP driven by the perpendicular neutral beam injector (NBI) further destabilizes the 1/1 MHD-like mode located at the plasma periphery ( r / a = 0.88). If the β of the EP driven by the perpendicular NBI is larger than 0.0025 a 1/1 EIC with a frequency around 3 kHz is destabilized. If the effect of the passing EP driven by the tangential NBI is included on the model, any enhancement of the injection intensity of the tangential NBI below β leads to a decrease of the instability growth rate. The simulations indicate that the perpendicular NBI EP is the main driver of the EIC events, as it was observed in the experiment. If the effect of the helical couplings are added in the model, an 11/13 EIC is destabilized with a frequency around 9 kHz, inward shifted ( r / a = 0.81) compared to the 1/1 EIC. Thus, one possible explanation for the EIC frequency chirping down from 9 to 3 kHz is a transition between the 11/13 to the 1/1 EIC due to a weakening of the destabilizing effect of the high n modes, caused by a decrease of the EP drive due to a loss of helically trapped EP or a change in the EP distribution function after the EIC burst. The experimental data during the EIC bursting phase shows a complex mode structure and an inward shift of the instability, although no direct evidence of the proposed transition has been observed yet.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2000

HTMT-class Latency Tolerant Parallel Architecture for Petaflops Scale Computation

Computational Aero Sciences and other numeric intensive computation disciplines demand computing throughputs substantially greater than the Teraflops scale systems only now becoming available. The related fields of fluids, structures, thermal, combustion, and dynamic controls are among the interdisciplinary areas that in combination with sufficient resolution and advanced adaptive techniques may force performance requirements towards Petaflops. This will be especially true for compute intensive models such as Navier-Stokes are or when such system models are only part of a larger design optimization computation involving many design points. Yet recent experience with conventional MPP configurations comprising commodity processing and memory components has shown that larger scale frequently results in higher programming difficulty and lower system efficiency. While important advances in system software and algorithms techniques have had some impact on efficiency and programmability for certain classes of problems, in general it is unlikely that software alone will resolve the challenges to higher scalability. As in the past, future generations of high-end computers may require a combination of hardware architecture and system software advances to enable efficient operation at a Petaflops level. The NASA led HTMT project has engaged the talents of a broad interdisciplinary team to develop a new strategy in high-end system architecture to deliver petaflops scale computing in the 2004/5 timeframe. The Hybrid-Technology, MultiThreaded parallel computer architecture incorporates several advanced technologies in combination with an innovative dynamic adaptive scheduling mechanism to provide unprecedented performance and efficiency within practical constraints of cost, complexity, and power consumption. The emerging superconductor Rapid Single Flux Quantum electronics can operate at 100 GHz (the record is 770 GHz) and one percent of the power required by convention semiconductor logic. Wave Division Multiplexing optical communications can approach a peak per fiber bandwidth of 1 Tbps and the new Data Vortex network topology employing this technology can connect tens of thousands of ports providing a bi-section bandwidth on the order of a Petabyte per second with latencies well below 100 nanoseconds, even under heavy loads. Processor-in-Memory (PIM) technology combines logic and memory on the same chip exposing the internal bandwidth of the memory row buffers at low latency. And holographic storage photorefractive storage technologies provide high-density memory with access a thousand times faster than conventional disk technologies. Together these technologies enable a new class of shared memory system architecture with a peak performance in the range of a Petaflops but size and power requirements comparable to today's largest Teraflops scale systems. To achieve high-sustained performance, HTMT combines an advanced multithreading processor architecture with a memory-driven coarse-grained latency management strategy called "percolation", yielding high efficiency while reducing the much of the parallel programming burden. This paper will present the basic system architecture characteristics made possible through this series of advanced technologies and then give a detailed description of the new percolation approach to runtime latency management.

Sterling, Thomas↗
DOE OSTI2024

Water–Hydrocarbon Interactions in Anionic Pyrene Monohydrate

Interactions between water and polycyclic aromatic hydrocarbons are essential in many aspects of chemistry, from interstellar and atmospheric processes to interfacial hydrophobicity and wetting phenomena. Despite their growing importance, the intermolecular potentials of the water-hydrocarbon interactions are underdeveloped compared to water-water potentials, and there are similarly few experimental probes that are sensitive to the details of the water-hydrocarbon potential. We present a combined experimental and computational study of anionic pyrene monohydrate, one of the simplest water/hydrocarbon clusters. The action spectrum in the OH region of the mass-selected cluster ion provides a rigorous benchmark for intermolecular potentials and computational methodologies. We identify missing intermolecular interactions and shortcomings in conventional dynamics calculations by comparing experimental data to density functional theory and classical molecular dynamics calculations. Kinetic trapping is prevalent, even for one water molecule and one pyrene molecule, leading to slow equilibration in conventional molecular dynamics calculations, even on nanosecond timescales and at low temperatures (50 K). At constant energy, temperature fluctuations for the pair of molecules are substantial. Immersing the system in a bath of soft spheres and employing parallel tempering alleviates kinetic trapping and dampens temperature fluctuations, bringing the system closer to the thermodynamic limit. With such augmented sampling, a simple, flexible water model reproduces the linewidth and the asymmetric broadening of the symmetric OH stretching mode, which we assign to spectral diffusion. In the OH stretching region, dynamics calculations predict a more intense antisymmetric peak than experiments observe but do not predict the bimodal split symmetric peak that the experiments show. Furthermore, our work suggests that electronic polarization, missing in the empirical force field, is responsible for the first discrepancy and that quantum nuclear effects, captured neither in density functional theory nor in classical dynamics, may be responsible for the second.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Cloud Spatial Structure and 3D Radiative Transfer

Cloud radiative properties are sensitive to drop size and other parameters of cloud micro-structure, but also to cloud shape,spacing, and other parameters of cloud macro-structure, including internal fractal structure. New information on cloud structure is being derived from a variety of cloud radars. Ongoing field programs such as Department of Energy's Atmospheric Radiation Measurement (DoE/ARM) are improving the measurement and modelling of physical and radiative properties of clouds. A parallel effort is underway to improve cloud remote sensing, especially from the new suite of EOS-AM1 instruments which will provide higher spectral, spatial resolution, and/or angular resolution. Key parameters for improving pixel-scale retrievals are cloud thickness and photon mean-free-path, which together determine the scale of "radiative smoothing" of cloud fluxes and radiances. This scale has been observed as a change in the spatial spectrum of Landsat cloud radiances, and was also recently found with the Goddard micropulse lidar, by searching for returns from directions nonparallel to the incident beam. "Offbeam" Lidar returns are now being used to estimate the cloud "radiative Green's function", G,which depends on cloud thickness and may be used to retrieve that important quantity. G is also being applied to improving simple IPA estimates of cloud radiative properties. This and other measurements of 3D transfer in clouds, coupled with Monte Carlo and other 3D transfer methods, are beginning to provide a better understanding of the dependence of adiation on cloud inhomogeneity, and to suggest new retrieval and parameterization algorithms which take account of cloud inhomogeneity. An international "Intercomparison of 3D Radiation Codes" or I3RC, program is beginning to coordinate and evaluate the variety of 3D radiative transfer methods now available, and to make them more widely available. Information is on the Web at: http://climate.qsfc.nasa.crov/I3RC. Input consists of selected cloud fields derived from data sources such as radar, microwave and satellite, and from models involved in the GEWEX Cloud Systems Studies. Output is selected radiative quantities that characterize the large- scale properties of the fields of radiative fluxes and heating. Several example cloud fields will be used to illustrate.

Cahalan, Robert F.↗
DOE OSTI2017

On the Structure of the AGN Torus through the Fraction of Optically Selected Type 1 AGNs

The ratio in number between unobscured (type 1) and obscured (type 2) active galactic nuclei (AGNs) is often used to explore the structure of the torus in the unified scheme for AGNs. Oh et al. (2015) investigated the type 1 AGN fraction on two-dimensional space in terms of black hole mass (M{sub BH}) and bolometric luminosity (L{sub bol}) and found that the fraction changes depending on both M{sub BH} and L{sub bol}, forming a ridge-shaped distribution. In this study, based on the up-to-date type 1 AGN catalog of Oh et al. (2015), we examine how the trend of the type 1 AGN fraction in the M{sub BH}–L{sub bol} plane is affected by the different methods used to derive M{sub BH} and L{sub bol}, and suggest an analytic model to explain the observations. We use galaxies from the Sloan Digital Sky Survey Data Release 7 in the redshift range 0.01⩽z⩽0.2. In estimating L{sub bol}, we employ two different methods using [O III] and/or [O I] emission lines, and find that the L{sub bol} values obtained from the two methods agree well. We consider the M{sub BH}--σ{sub ∗} relation, the M{sub BH}–L {sub bulge} relation, and the single-epoch Hα-based M{sub BH} estimate in calculating M{sub BH}. We find that the trends of the type 1 AGN fraction with respect to M{sub BH} and L{sub bol} are similar for the different methods of deriving L{sub bol} but different when using different methods to derive M{sub BH}. We present a model based on the clumpy-torus scheme that reproduces the ridge-shaped distribution of the fraction parallel to the iso-Eddington ratio lines.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1999

Experimental Studies of the Interaction Between a Parallel Shear Flow and a Directionally-Solidifying Front

It has long been recognized that flow in the melt can have a profound influence on the dynamics of a solidifying interface and hence the quality of the solid material. In particular, flow affects the heat and mass transfer, and causes spatial and temporal variations in the flow and melt composition. This results in a crystal with nonuniform physical properties. Flow can be generated by buoyancy, expansion or contraction upon phase change, and thermo-soluto capillary effects. In general, these flows can not be avoided and can have an adverse effect on the stability of the crystal structures. This motivates crystal growth experiments in a microgravity environment, where buoyancy-driven convection is significantly suppressed. However, transient accelerations (g-jitter) caused by the acceleration of the spacecraft can affect the melt, while convection generated from the effects other than buoyancy remain important. Rather than bemoan the presence of convection as a source of interfacial instability, Hurle in the 1960s suggested that flow in the melt, either forced or natural convection, might be used to stabilize the interface. Delves considered the imposition of both a parabolic velocity profile and a Blasius boundary layer flow over the interface. He concluded that fast stirring could stabilize the interface to perturbations whose wave vector is in the direction of the fluid velocity. Forth and Wheeler considered the effect of the asymptotic suction boundary layer profile. They showed that the effect of the shear flow was to generate travelling waves parallel to the flow with a speed proportional to the Reynolds number. There have been few quantitative, experimental works reporting on the coupling effect of fluid flow and morphological instabilities. Huang studied plane Couette flow over cells and dendrites. It was found that this flow could greatly enhance the planar stability and even induce the cell-planar transition. A rotating impeller was buried inside the sample cell, driven by an outside rotating magnet, in order to generate the flow. However, it appears that this was not a well-controlled flow and may also have been unsteady. In the present experimental study, we want to study how a forced parallel shear flow in a Hele-Shaw cell interacts with the directionally solidifying crystal interface. The comparison of experimental data show that the parallel shear flow in a Hele-Shaw cell has a strong stabilizing effect on the planar interface by damping the existing initial perturbations. The flow also shows a stabilizing effect on the cellular interface by slightly reducing the exponential growth rate of cells. The left-right symmetry of cells is broken by the flow with cells tilting toward the incoming flow direction. The tilting angle increases with the velocity ratio. The experimental results are explained through the parallel flow effect on lateral solute transport. The phenomenon of cells tilting against the flow is consistent with the numerical result of Dantzig and Chao.

Zhang, Meng↗
NASA NTRS2001

Cloud Spatial Structure and 3D Radiative Transfer

Cloud radiative properties are sensitive to drop size and other parameters of cloud micro-structure, but also to cloud shape, spacing, and other parameters of cloud macro-structure, including internal fractal structure. New information on cloud structure is being derived from a variety of cloud radars and lidars. Ongoing field programs such as DoE/ARM are improving the measurement and modelling of physical and radiative properties of clouds. A parallel effort is underway to improve cloud remote sensing, especially from the new suite of EOS (Earth Observing System) instruments which are beginning to provide higher spectral, spatial resolution, and/or angular resolution. Key parameters for improving pixel-scale retrievals are cloud thickness and photon mean-free-path, which together determine the scale of "radiative smoothing" of cloud fluxes and radiances. This scale has been observed as a change in the spatial spectrum of Landsat cloud radiances, and was also recently found with the Goddard micropulse lidar, by searching for returns from directions nonparallel to the incident beam. "Offbeam" Lidar returns are now being used to estimate the cloud "radiative Green's function", (G). G depends on cloud thickness and may be used to retrieve that important quantity. G is also being applied to improving simple estimates of cloud radiative properties that are based on the "Independent Pixel Approximation" or IPA. This and other measurements of 3D transfer in clouds, coupled with Monte Carlo and other 3D transfer methods, are beginning to provide a better understanding of the dependence of radiation on cloud inhomogeneity, and to suggest new retrieval and parameterization algorithms which take account of cloud inhomogeneity. An international "Intercomparison of 3D Radiation Codes" or I3RC, program is underway to coordinate and evaluate the variety of 3D radiative transfer methods now available, and to make them more widely available. Information is on the Web at: http://climate.gsfc.nasa.gov/I3RC. Input consists of selected cloud fields derived from data sources such as radar, microwave and satellite, and from models involved in the GEWEX Cloud Systems Studies. Output is selected radiative quantities that characterize the large-scale properties of the fields of radiative fluxes and heating. Several example cloud fields will be used to illustrate the effects of cloud inhomogeneity and 3D radiation.

Cahalan, Robert F.↗
DOE OSTI2022

FLASSH 1.0: Thermal scattering law evaluation and cross section generation for reactor physics applications

The Full Law Analysis Scattering System Hub (FLASSH) is a modern, advanced code which evaluates the thermal scattering law (TSL) along with accompanying cross sections. FLASSH features generalized methods which accommodate any material structure. Historical approximations including the incoherent and cubic approximations have been removed. Instead, the latest release of FLASSH features advanced physics options including distinct corrections (1-phonon contributions) and non-cubic formulations. The non-cubic elastic and inelastic contributions are necessary to accurately evaluate 1-phonon contributions. Both non-cubic and 1-phonon calculations require high-density sampling of the various scattering directions. Optimization and parallelization of these routines were therefore necessary to produce results in a reasonable timeframe. With these notable improvements to the generalized TSL, FLASSH 1.0 meets benchmark requirements, demonstrating noticeable agreement with experiment for both TSLs and the resulting integrated cross sections. Additional features including a graphical user interface (GUI), plotting diagnostics, and formatted output options including ACE files allow users to complete a TSL evaluation with minimal input and maximum flexibility. The user GUI creates input files for FLASSH, reducing user error and also providing built-in error checks. Autofill options and suggested input values help make TSL evaluation accessible to novice users. The FLASSH code is compiled to run on both Windows and Linux platforms with automatic parallelization. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2001

Cloud Spatial Structure and 3D Radiative Transfer

Cloud radiative properties are sensitive to drop size and other parameters of cloud micro-structure, but also to cloud shape, spacing, and other parameters of cloud macro-structure, including internal fractal structure. New information on cloud structure is being derived from a variety of cloud radars and lidars. Ongoing field programs such as DoE/ARM (atmospheric radiation measurement) are improving the measurement and modelling of physical and radiative properties of clouds. A parallel effort is underway to improve cloud remote sensing, especially from the new suite of EOS (Earth observing system) instruments which are beginning to provide higher spectral, spatial resolution, and/or angular resolution. Key parameters for improving pixel-scale retrievals are cloud thickness and photon mean-free-path, which together determine the scale of 'radiative smoothing' of cloud fluxes and radiances. This scale has been observed as a change in the spatial spectrum of Landsat cloud radiances, and was also recently found with the Goddard micropulse lidar, by searching for returns from directions nonparallel to the incident beam. 'Offbeam' Lidar returns are now being used to estimate the cloud 'radiative Green's function' (G). G depends on cloud thickness and may be used to retrieve that important quantity. G is also being applied to improving simple estimates of cloud radiative properties that are based on the 'Independent Pixel Approximation' or IPA. This and other measurements of 3D (three dimensional) transfer in clouds, coupled with Monte Carlo and other 3D transfer methods, are beginning to provide a better understanding of the dependence of radiation on cloud inhomogeneity, and to suggest new retrieval and parameterization algorithms which take account of cloud inhomogeneity. An international 'Intercomparison of 3D Radiation Codes' (I3RC) program is underway to coordinate and evaluate the variety of 3D radiative transfer methods now available, and to make them more widely available. Information is on the Web at: http://climate.gsfc.nasa.gov/I3RC. Input consists of selected cloud fields derived from data sources such as radar, microwave and satellite, and from models involved in the GEWEX Cloud Systems Studies. Output is selected radiative quantities that characterize the large-scale properties of the fields of radiative fluxes and heating. Several example cloud fields will be used to illustrate the effects of cloud inhomogeneity and 3D radiation.

Cahalan, Robert F.↗