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NASA NTRS1991

Calculation of unsteady linearized Euler flows in cascades using harmonically deforming grids

A method for calculating unsteady, inviscid, compressible flows in cascades is presented. Using the linearized Euler technique, the flow is decomposed into a steady or mean flow plus a harmonically varying small disturbance flow. The equations that describe the small disturbance flow are linear variable coefficient equations, and are solved using a pseudo-time time marching Lax-Wendroff technique. Unlike previous linearized methods, however, the solution is computed on a harmonically deforming computational grid that conforms to the motion of the vibrating airfoils. The mean flow and perturbation flow solutions are defined in the deforming coordinate system rather than in a coordinate system fixed in space. Hence, no extrapolation terms are required to implement the upwash boundary conditions at the airfoil surfaces, significantly improving the accuracy of the method. For transonic flow calculations, unsteady shock motions are modelled using shock capturing. The unsteady loads due to the shock motion are then seen as pressure impulses. Representative computational results are presented for transonic channel flows and subsonic and transonic cascade flows.

Hall, Kenneth C.↗

NASA NTRS1993

The FK5 Extension on the FK4 system

This paper reports on the computations necessary to place the FK5 Extension (epoch of place B1950.0) on the B1950.0/FK4 system from its published form and the availability of this version of the catalog. An application of the utility of the new version of the FK5 Extension, to the AGK3U, is given too. This confirms both the system of the AGK3U and the estimated values of its equatorial coordinate and proper motion mean errors. In addition, we have fully exploited the flexibility of the method of infinitely overlapping circles to compute a mean epoch of place/FK4 version of the FK5 Extension which we also make available. These modifications include taking into account the changes induced by the new system of general precession constants, adjusting for the e-terms of aberration, correcting for both the FK5/FK4 equinox offset and motion, and the FK5/FK4 positional and the proper motion systematic differences.

Lattanzi, M. G.↗

NASA NTRS1982

Three-dimensional inviscid analysis of the scramjet inlet flow field

A computer code has been developed to analyze the inviscid flow field in a supersonic combustion ramjet (scramjet) inlet. The code uses the three-dimensional Euler equations in full conservation form to describe the inlet flow. An algebraic numerical coordinate transformation is used to generate a set of boundary-fitted curvilinear coordinates. The governing equations are solved by a time-asymptotic, unsplit, two-step, finite-difference method. This method is highly efficient on the vector processing computers for which the current code is written. Detailed results are presented for two scramjet inlet configurations over a range of Mach numbers. The calculated results are compared with the available experimental and theoretical results.

Kumar, A.↗

NASA NTRS1991

Computation of incompressible viscous flows through artificial heart devices with moving boundaries

The extension of computational fluid dynamics techniques to artificial heart flow simulations is illustrated. Unsteady incompressible Navier-Stokes equations written in 3-D generalized curvilinear coordinates are solved iteratively at each physical time step until the incompressibility condition is satisfied. The solution method is based on the pseudo compressibility approach and uses an implicit upwind differencing scheme together with the Gauss-Seidel line relaxation method. The efficiency and robustness of the time accurate formulation of the algorithm are tested by computing the flow through model geometries. A channel flow with a moving indentation is computed and validated with experimental measurements and other numerical solutions. In order to handle the geometric complexity and the moving boundary problems, a zonal method and an overlapping grid embedding scheme are used, respectively. Steady state solutions for the flow through a tilting disk heart valve was compared against experimental measurements. Good agreement was obtained. The flow computation during the valve opening and closing is carried out to illustrate the moving boundary capability.

Kiris, Cetin↗

NASA NTRS2012

Cloud Computing for Mission Design and Operations

The space mission design and operations community already recognizes the value of cloud computing and virtualization. However, natural and valid concerns, like security, privacy, up-time, and vendor lock-in, have prevented a more widespread and expedited adoption into official workflows. In the interest of alleviating these concerns, we propose a series of guidelines for internally deploying a resource-oriented hub of data and algorithms. These guidelines provide a roadmap for implementing an architecture inspired in the cloud computing model: associative, elastic, semantical, interconnected, and adaptive. The architecture can be summarized as exposing data and algorithms as resource-oriented Web services, coordinated via messaging, and running on virtual machines; it is simple, and based on widely adopted standards, protocols, and tools. The architecture may help reduce common sources of complexity intrinsic to data-driven, collaborative interactions and, most importantly, it may provide the means for teams and agencies to evaluate the cloud computing model in their specific context, with minimal infrastructure changes, and before committing to a specific cloud services provider.

cloud computing↗

DOE OSTI2026

Solution and Active Site Speciation Drive Selectivity for Electrocatalytic Reactive Carbon Capture in Diethanolamine over Ni–N–C Catalysts

Direct conversion of captured forms of carbon, or reactive carbon capture (RCC), presents an opportunity to reduce the energy intensity and cost of direct CO 2 utilization from dilute sources. While amine-based sorbents effectively capture CO 2 , their use for RCC presents numerous challenges with typical pure metal catalysts used for electrochemical CO 2 reduction (CO 2 R). Here, using both theory and experiments, we find that Ni–N–C single atom catalysts are effective for RCC conversion to CO using a diethanolamine sorbent, in contrast to pure metal catalysts. Computational analysis reveals that RCC can proceed directly through direct reduction of the sorbent-CO 2 adduct or indirectly by C–N bond breaking facilitating CO 2 adsorption and subsequent reduction. We find that the latter mechanism is most prevalent at low overpotentials where we experimentally observe RCC selectivity. We also find experimentally that the rate of CO production for RCC with Ni–N–C catalysts can exceed pure bicarbonate solutions at intermediate sorbent concentration (0.1–0.5 M DEA) under dilute (10–25%) streams of CO 2 at low overpotentials. The coordination environment of Ni sites and the solution speciation influence their RCC activity, with changes in protonation to coordinating N/C atoms resulting in changing the RCC mechanism and consequent activity. In situ X-ray absorption spectroscopy and computational analysis reveal restructuring under RCC conditions due to hydrogen coadsorption with DEA that limits the stability of Ni–N–C catalysts. This work highlights the importance of carefully controlling the catalyst and solution environment to achieve active and stable RCC electrocatalysis.

Chemistry↗

DOE OSTI2022

Four-Coordinate Fe N 2 and Imido Complexes Supported by a Hemilabile NNC Heteroscorpionate Ligand

Inspired by mechanistic proposals for N 2 reduction at the nitrogenase FeMo cofactor, we report herein a new, strongly σ-donating heteroscorpionate ligand featuring two weak-field pyrazoles and an alkyl donor. This ligand supports four-coordinate Fe(I)-N 2 , Fe(II)-Cl, and Fe(III)-imido complexes, which we have characterized using a variety of spectroscopic and computational methods. Structural and quantum mechanical analysis reveal the nature of the Fe–C bonds to be essentially invariant between the complexes, with conversion between the (formally) low-valent Fe-N 2 and high-valent Fe-imido complexes mediated by pyrazole hemilability. This presents a useful strategy for substrate reduction at such low-coordinate centers and suggests a mechanism by which FeMoco might accommodate the binding of both π-acidic and π-basic nitrogenous substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Multi-state Catalysts Modulated by Mechanical Force (Final Report)

The development of more efficient catalytic processes and new approaches to control catalytic activity and selectivity are central to the realization of more selective, atom economic, and energy efficient routes to value added chemicals and polymers. The reactivity and selectivity of a transition metal catalyst is intimately related to the ligand-sphere geometry and, in many cases, the ideal ligand geometry for one step of a catalytic cycle is poorly matched to the ideal ligand geometry for another, resulting in sub-optimal efficiency. Macroscopic mechanical forces are both large, potentially much larger than interatomic forces, and are directional and localized to an extent that differentiates them from other forms of energy input such as heat or light. As such, mechanical force represents a heretofore untapped approach to modulate catalyst geometry, with the potential to reversibly modulate catalyst geometry on the timescale of catalytic turnover or monomer enchainment. This project has addressed the fundamental challenges in material-to-molecule strain coupling associated with the development of a new class of mechanically responsive catalysts (mechanocatalysts) in which active organotransition metal catalysts are strategically embedded in a flexible polymer network such that application of external mechanical force (stretching or deformation) leads to modulation of catalyst geometry, and hence reactivity and selectivity. Our efforts during the tenure of this grant were directed toward the elucidation of force-reactivity relationships of elementary transformations that occur within the first coordination sphere of a transition metal complex employing stiff stilbene photoswitches tethered to a flexible bidentate phosphine ligand derived from MeOBiphep as molecular force probes which provide a range of compressive and extension forces to the coupled transition metal complex depending on the geometry of the stiff stilbene and length of the tethering chains. During the tenure of this grant, we have quantified the rate of C(sp 2 )-C(sp 2 ) reductive elimination from platinum(II) diaryl complexes containing bis(phosphine) force probe ligands as a function of mechanical force; compressive forces decreased the rate of reductive elimination whereas extension forces increased the rate relative to the strain-free MeOBiphep complex with a 3.4-fold change in rate over a ~290 pN range of restoring forces. In a similar manner, we have quantified the rate of oxidative addition of bromobenzene to low-ligated palladium(0) complexes containing force probe ligands as a function of mechanical force; compressive forces increase the rate of oxidative addition, whereas tensile forces decrease the rate with a ~6 fold change in rate across ~340 pN of force applied to the complexes. In both cases, experimental and computational analyses argue strongly against any significant force-induced perturbation of ground state geometry within the first coordination sphere of the reactant complexes. Rather, the force/rate behavior observed for these transformations across these ranges of forces is attributed to the coupling of force to the nuclear motion comprising the reaction coordinates for reductive elimination and oxidative addition. These results together inform the development of catalysts whose activity can be tuned by an external force that is adjusted within a catalytic cycle and suggest opportunities to experimentally map geometry changes associated with reactions in transition metal complexes and potential strategies for force-modulated catalysis.

99 GENERAL AND MISCELLANEOUS↗

NASA NTRS1982

The origin and evolution of the coordinated data analysis workshop process

During the planning stage for the International Magnetospheric Study (IMS), it was stressed that coordinated observations among various satellites and among satellite, ground-based, balloon, and rocket (GBR) experiments were essential in obtaining the required observational data base. In the course of operating the Satellite Situation Center (SSC), it was found to be desirable to assemble a problem-oriented digital data base, consisting of a large number of physical parameters obtained from satellite and GBR sensors, in a computer system which would permit a large number of scientists to manipulate, display, discuss, study and analyze the data together in a coordinated manner. It was felt that such a process might shorten the time required to gain full scientific understanding of the observations. This approach was called the Coordinated Data Analysis Workshop (CDAW) process. Attention is given to the preliminary concept, the the initial implementation of the CDAW process, and aspects of subsequent evolution.

Vette, J. I.↗

NASA NTRS1985

A computational study of saddle point separation and horseshoe vortex system

Incompressible flow around a cylinder-end wall junction has been simulated by solving the incompressible Navier-Stokes equations in three dimensions. The equations, cast in generalized curvilinear coordinates, are solved in time as a hyperbolic system by adding a pressure term in the continuity equation and are marched to a steady state. Various physical quantities associated with the saddle point of separation and the horseshoe vortex system are calculated. Computational and experimental results are generally consistent. The skin friction and the pressure distribution on the end wall are consistent with the physics of the problem. Secondary flows both in front of the cylinder and behind it are predicted that are in qualitative agreement with flow visualization results. The calculations also indicate a strongly nonuniform pressure loading along the length of the cylinder. A new mechanism for the existence of the recirculation bubbles behind the cylinder-end wall with relatively low ratio of cylinder height to the approaching boundary layer thickness is observed which is markedly different from its two-dimensional counterpart.

Kaul, U. K.↗

DOE OSTI2025

Analysis of Bis(trifluoromethylsulfonyl)imide Interactions with Metal Cations Through a Chemical Informatics Approach

Nominally weakly coordinating anions are useful for modulating the solubility and chemical properties of metal complexes, but identification and analysis of the systematics of the interactions of anions with cationic metal complexes has not received the attention it deserves. Here, a chemical informatics approach is demonstrated for identifying and quantitatively analyzing the ways that the bis(trifluoromethylsulfonyl)imide anion (TFSI) can interact with metal-containing species. An open access computer program (PyCIFTer) was developed to facilitate large-scale structural analysis of TFSI-containing species by utilization of experimental atomic coordinate data from single-crystal X-ray diffraction (XRD) studies obtained from the Cambridge Structural Database (CSD). PyCIFTer establishes a three-dimensional vector space from the raw atomic coordinates, generating acyclic, undirected graphs that are used to rapidly analyze the structural properties (bond lengths and angles) of TFSI in individual structures in sequential/batch fashion. The structures are sorted by PyCIFTer into groups based on pre-set and chemically sensible criteria, affording a comprehensive and systematic view of TFSI structural chemistry. This approach avoids tedious one-at-a-time interrogation of structures, a prospect unreasonable in this case, and many others of contemporary chemical relevance; there were over 1500 structures in the CSD containing TFSI as of November 2024. The results demonstrate that TFSI only rarely binds to cations in the solid state, favoring the formation of species in which TFSI is found in cations’ outer coordination spheres. The prospect of applying PyCIFTer to other moieties is also discussed. PyCIFTer is also schematically compared to the commercial CSD Python application programming interface (API). Taken together, this work demonstrates the usefulness of modular workflows for sequential/batch analysis of structural data from XRD, an approach that appears poised to accelerate the translation of legacy structural results into new chemical insights and hypotheses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Viewing ISS Data in Real Time via the Internet

EZStream is a computer program that enables authorized users at diverse terrestrial locations to view, in real time, data generated by scientific payloads aboard the International Space Station (ISS). The only computation/communication resource needed for use of EZStream is a computer equipped with standard Web-browser software and a connection to the Internet. EZStream runs in conjunction with the TReK software, described in a prior NASA Tech Briefs article, that coordinates multiple streams of data for the ground communication system of the ISS. EZStream includes server components that interact with TReK within the ISS ground communication system and client components that reside in the users' remote computers. Once an authorized client has logged in, a server component of EZStream pulls the requested data from a TReK application-program interface and sends the data to the client. Future EZStream enhancements will include (1) extensions that enable the server to receive and process arbitrary data streams on its own and (2) a Web-based graphical-user-interface-building subprogram that enables a client who lacks programming expertise to create customized display Web pages.

Myers, Gerry↗

DOE OSTI2020

Strong Electronic and Magnetic Coupling in M 4 (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers

In this report we present an extensive study of tetranuclear transition-metal cluster compounds M 4 (NP t Bu 3 ) 4 and [M 4 (NP t Bu 3 ) 4 ][B(C 6 F 5 ) 4 ] (M = Ni, Cu; t Bu = tert -butyl), which feature low-coordinate metal centers and direct metal-metal orbital overlap. X-ray diffraction, electrochemical, magnetic, spectroscopic, and computational analysis elucidate the nature of the bonding interactions in these clusters and the impact of these interactions on the electronic and magnetic properties. Direct orbital overlap results in strongly coupled, large-spin ground states in the [Ni 4 (NP t Bu 3 ) 4 ] +/0 clusters and fully delocalized, spin-correlated electrons. Correlated electronic structure calculations confirm the presence of ferromagnetic ground states that arise from direct exchange between magnetic orbitals, and, in the case of the neutral cluster, itinerant electron magnetism similar to that in metallic ferromagnets. The cationic nickel cluster also possesses large magnetic anisotropy exemplified by a large, positive axial zero-field splitting parameter of D = +7.95 or +9.2 cm -1 , as determined by magnetometry or electron paramagnetic resonance spectroscopy, respectively. The [Ni 4 (NP t Bu 3 ) 4 ] + cluster is also the first molecule with easy-plane magnetic anisotropy to exhibit zero-field slow magnetic relaxation, and under a small applied field, it exhibits relaxation exclusively through an Orbach mechanism with a spin relaxation barrier of 16 cm -1 . The S = 1 / 2 complex [Cu 4 (NP t Bu 3 ) 4 ] + exhibits slow magnetic relaxation via a Raman process on the millisecond time scale, supporting the presence of slow relaxation via an Orbach process in the nickel analogue. Overall, this work highlights the unique electronic and magnetic properties that can be realized in metal clusters featuring direct metal-metal orbital interactions between low-coordinate metal centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Comprehensive compilations of computation results and validations for neutronics start-up tests at China Experimental Fast Reactor

This paper compiles and analyzes refined results of the coordinated research project (CRP) on Neutronics Benchmark of China Experimental Fast Reactor (CEFR) Start-Up Tests conducted by the International Atomic Energy Agency (IAEA) since 2018. Twenty-eight research organizations participated with various code systems. The China Institute of Atomic Energy (CIAE) provided the benchmark specifications and participants conducted the benchmark through blind and refined phases. This paper presents the benchmark results on six experimental measurements, criticality, control rod worth, temperature reactivity coefficients, sodium void worth, assembly swap reactivities, and foil activations. Except for a few outlier results, the simulation results show good agreement with the measured data within 1-σ experiment uncertainties. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1966

Automated drafting system uses computer techniques

Automated drafting system produces schematic and block diagrams from the design engineers freehand sketches. This system codes conventional drafting symbols and their coordinate locations on standard size drawings for entry on tapes that are used to drive a high speed photocomposition machine.

Millenson, D. H.↗

NASA NTRS1976

LUMIS: Land Use Management and Information Systems; coordinate oriented program documentation

An integrated geographic information system to assist program managers and planning groups in metropolitan regions is presented. The series of computer software programs and procedures involved in data base construction uses the census DIME file and point-in-polygon architectures. The system is described in two parts: (1) instructions to operators with regard to digitizing and editing procedures, and (2) application of data base construction algorithms to achieve map registration, assure the topological integrity of polygon files, and tabulate land use acreages within administrative districts.

Source record↗

NASA NTRS1988

Computational design of an experimental laser-powered thruster

An extensive numerical experiment, using the developed computer code, was conducted to design an optimized laser-sustained hydrogen plasma thruster. The plasma was sustained using a 30 kW CO2 laser beam operated at 10.6 micrometers focused inside the thruster. The adopted physical model considers two-dimensional compressible Navier-Stokes equations coupled with the laser power absorption process, geometric ray tracing for the laser beam, and the thermodynamically equilibrium (LTE) assumption for the plasma thermophysical and optical properties. A pressure based Navier-Stokes solver using body-fitted coordinate was used to calculate the laser-supported rocket flow which consists of both recirculating and transonic flow regions. The computer code was used to study the behavior of laser-sustained plasmas within a pipe over a wide range of forced convection and optical arrangements before it was applied to the thruster design, and these theoretical calculations agree well with existing experimental results. Several different throat size thrusters operated at 150 and 300 kPa chamber pressure were evaluated in the numerical experiment. It is found that the thruster performance (vacuum specific impulse) is highly dependent on the operating conditions, and that an adequately designed laser-supported thruster can have a specific impulse around 1500 sec. The heat loading on the wall of the calculated thrusters were also estimated, and it is comparable to heat loading on the conventional chemical rocket. It was also found that the specific impulse of the calculated thrusters can be reduced by 200 secs due to the finite chemical reaction rate.

Jeng, San-Mou↗

NASA NTRS1986

The Critical Role of Computational Fluid Dynamics in Rotary-Wing Aerodynamics

Helicopter rotor aerodynamics is basically the study of unsteady aerodynamic flows in a rotating and translating coordinate system. Current trends in this field are briefly reviewed by examining recent advances in lifting-surface theory, wake modeling, panel methods, and finite-difference models' Examples are used to illustrate selected current methods and some indications of promising future directions are highlighted.

Davis, Sanford S.↗