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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Trinuclear gold chains and octanuclear copper gyrobifastigia stabilized using a fluorinated pyridyl ligand

The fluorinated pyridyl ligand [6-(CF 3 )-2-Py] − with gold( I ) affords trinuclear Au 3 assemblies that further organize into a supramolecular helical column through aurophilic interactions. Its chemistry with copper( I ) is even more remarkable, leading to an unprecedented octanuclear copper–pyridyl cluster complex featuring a central Cu 8 core with an approximate gyrobifastigium geometry. Solid powders of compounds {(6-(CF 3 )-2-Py)Au} 3 and {(6-(CF 3 )-2-Py)Cu} 8 exhibit intense photoluminescence at room temperature, displaying green and yellow colors to the naked eye, respectively. Here, the octanuclear copper complex is also an effective catalyst for azide–alkyne cycloaddition, producing triazoles. Detailed computational analyses confirm the preference for experimental geometries and provide insights into the observed luminescence.

Phan, Vo Quang Huy [University of Texas at Arlingt↗
NASA NTRS1984

The computation of mesh configurations for three-dimensional flow analysis

A geometry modeling method was developed to define three-dimensional mesh configurations, which were expressed by the set of surface intersections with a coordinate mesh. These configurations define bodies for transonic potential-flow computation in simple physical coordinates. Various configurations were prepared for 3-D potential flow analysis, including many bare inlet models in cylindrical coordinates. Trimmed surface models were used to prepare nacelle installation configurations. A variety of ducts and mixers were represented. Analytically defined mesh/surface intersections were compared with similar data obtained from the corresponding surface model. Parameters for an analytic surface definition from mesh-surface intersections obtained from a model of the surface were produced. In both studies the modeling accuracy was shown to be compatible with the flow analysis requirements. This technique fulfills the requirements of the associated three-dimensional potential-flow analysis. It preserves the flow analysis method's superior flexibility for adapting to unusual geometries. The geometry modeling technique is supported by a sufficient set of tools for effective use by general users, and sufficient accuracy was demonstrated.

Gibson, S. G.↗
DOE OSTI2021

Closures and Simulation for Thermal Radiation Transport in Stochastic Media with Nonlinear Temperature Dependence

Because of the practical challenge of rendering very complex realistic spatial structures for numerical work, it is common practice to resort to characterizing such media as stochastic mixtures of materials, ideally parametrized with low order statistics such as the mean, variance, and correlation functions of the now random material properties. This enables realizations of the medium to be repeatedly generated and radiation transport computations to, in principle, be performed for a large ensemble of these realizations to obtain a statistically well-characterized radiation field. Statistical post-processing yields desired quantities such as conditional and unconditional mean radiation flux and probability distributions of transmitted radiation. However, such computations prove expensive for all but the simplest stochastic geometries and are most suited for benchmarking approximate models. The most common approximations lead to homogenized media so that transport computations are required only on a single medium realization but by construct provide only limited statistical information on the radiation field. Almost all approximate approaches to this problem attempt to develop equations for low order moments of the radiation intensity (mean, second moment, correlation function) but inevitably encounter a closure problem: the equation for any statistical moment will contain terms depending on unknown higher-order moments. Thus, the challenge shifts to one of developing closure relations that relate the unknown moments to the lower order moments. Under very special conditions, an exact closure can be derived but in general closures are heuristically stated constitutive relations. Also, closure approaches depend on whether the mixing statistics are spatially and/or temporally continuous as in fluctuating turbulent fields, or discontinuous as in randomly mixed solid chunks of material. Thus, unconditional averaging is generally applied in the former case but conditional averaging is more appropriate when the mixing is discontinuous. In this work, the emphasis is on binary statistical mixtures of immiscible fluids as as such the quantities of interest are averages (flux, temperature) conditioned on the material type.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

CFD simulations of electric motor end ring cooling for improved thermal management

Proper thermal management of an electric motor for vehicle applications extends its operating range. One cooling approach is to impinge Automatic Transmission Fluid (ATF) onto the rotor end ring. Increased ATF coverage correlates to enhanced heat transfer. Computational Fluid Dynamics (CFD) analytical tools provide a mechanism to assess motor thermal management prior to hardware fabrication. The complexity of the fluid flow (e.g., jet atomization, interface tracking, wall impingement) and heat transfer makes these simulations challenging. Computational costs are high when solving these flows on high-speed rotating meshes. Typically, a Volume-of Fluid (VOF) technique (i.e., two-fluid system) is used to resolve ATF dynamics within this rotating framework. Suitable numerical resolution of the relevant physics for thin films under strong inertial forces at high rotor speeds is computationally expensive, further increasing the run times. In this work, a numerical study of rotor-ring cooling by ATF is presented using a patent automated Cartesian cut-cell based method coupled with Automatic Mesh Refinement (AMR). This approach automatically creates the Cartesian mesh on-the-fly and can effectively handle complex rotating geometries by adaptively refining the mesh based on local gradients in the flow field which results in better resolution of the air-ATF interface. A Single non-inertial Reference Frame (SRF) approach is used to account for the rotating geometry and to further improve the overall computational efficiency. Quasi-steady state conditions are targeted in the analysis of the results. Important physics such as ATF jet structure, velocity detail near the air-jet interface, ATF coverage/accumulation on the ring surface, and cooling capacity are presented for a low-resolution Reynolds averaged Navier-Stokes (RANS), high-resolution RANS, and high-resolution Large-Eddy Simulation (LES) models. Computations are scaled over hundreds of cores on a supercomputer to maximize turnaround time. Each numerical approach is shown to capture the general trajectory of the oil jet prior to surface impingement. The high-resolution LES simulation, however, is superior in capturing small scale details and heat transfer between the free jet and surrounding air.

42 ENGINEERING↗
DOE OSTI2024

Medial axis and local thickness computation using the Fast Sweeping Method

This report describes an efficient and robust voxel-based methodology for computing the medial axis, local thickness, and distance-to-skeleton of arbitrary three-dimensional geometries. It is assumed that the object can be represented by an exact or approximate signed distance function on a discrete grid. The gradient of such function is used to formulate a hyperbolic partial differential equation (PDE) that models the collapse of the position vector in space. By exploiting the causality property of the PDE, the Fast Sweeping Method is able to obtain the solution in a finite number of sweeps independent of the mesh resolution. The intersection of characteristic lines leads to the formation of shocks and a discrete bisector function is used to identify the medial axis. The same PDE approach is used to compute the local thickness inside the object and obtain the distance-to-skeleton field. Multiple examples are given in two and three dimensions along with a resolution study. The methodology has optimal complexity and yields subsecond computational times for geometries with over a million zones on a single core. The methodology is also capable of parallelization across shared and distributed memory architectures.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1999

Accurate In Bond Energies

InXn atomization energies are computed for n = 1-3 and X = H, Cl, and CH3. The geometries and frequencies are determined using density functional theory. The atomization energies are computed at the coupled cluster level of theory. The complete basis set limit is obtained by extrapolation. The scalar relativistic effect is computed using the Douglas-Kroll approach. While the heats of formation for InH, InCl and InCl3 are in good agreement with experiment, the current results show that the experimental value for In(CH3)3 must be wrong.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2005

Issues and Methods Concerning the Evaluation of Hypersingular and Near-Hypersingular Integrals in BEM Formulations

It is known that higher order modeling of the sources and the geometry in Boundary Element Modeling (BEM) formulations is essential to highly efficient computational electromagnetics. However, in order to achieve the benefits of hIgher order basis and geometry modeling, the singular and near-singular terms arising in BEM formulations must be integrated accurately. In particular, the accurate integration of near-singular terms, which occur when observation points are near but not on source regions of the scattering object, has been considered one of the remaining limitations on the computational efficiency of integral equation methods. The method of singularity subtraction has been used extensively for the evaluation of singular and near-singular terms. Piecewise integration of the source terms in this manner, while manageable for bases of constant and linear orders, becomes unwieldy and prone to error for bases of higher order. Furthermore, we find that the singularity subtraction method is not conducive to object-oriented programming practices, particularly in the context of multiple operators. To extend the capabilities, accuracy, and maintainability of general-purpose codes, the subtraction method is being replaced in favor of the purely numerical quadrature schemes. These schemes employ singularity cancellation methods in which a change of variables is chosen such that the Jacobian of the transformation cancels the singularity. An example of the sin,oularity cancellation approach is the Duffy method, which has two major drawbacks: 1) In the resulting integrand, it produces an angular variation about the singular point that becomes nearly-singular for observation points close to an edge of the parent element, and 2) it appears not to work well when applied to nearly-singular integrals. Recently, the authors have introduced the transformation u(x(prime))= sinh (exp -1) x(prime)/Square root of ((y prime (exp 2))+ z(exp 2) for integrating functions of the form I = Integral of (lambda(r(prime))((e(exp -jkR))/(4 pi R) d D where A (r (prime)) is a vector or scalar basis function and R = Square root of( (x(prime)(exp2) + (y(prime)(exp2) + z(exp 2)) is the distance between source and observation points. This scheme has all of the advantages of the Duffy method while avoiding the disadvantages listed above. In this presentation we will survey similar approaches for handling singular and near-singular terms for kernels with 1/R(exp 2) type behavior, addressing potential pitfalls and offering techniques to efficiently handle special cases.

Fink, P. W.↗
DOE OSTI2021

AI-based design of a nuclear reactor core

The authors developed an artificial intelligence (AI)-based algorithm for the design and optimization of a nuclear reactor core based on a flexible geometry and demonstrated a 3× improvement in the selected performance metric: temperature peaking factor. The rapid development of advanced, and specifically, additive manufacturing (3-D printing) and its introduction into advanced nuclear core design through the Transformational Challenge Reactor program have presented the opportunity to explore the arbitrary geometry design of nuclear-heated structures. The primary challenge is that the arbitrary geometry design space is vast and requires the computational evaluation of many candidate designs, and the multiphysics simulation of nuclear systems is very time-intensive. Therefore, the authors developed a machine learning-based multiphysics emulator and evaluated thousands of candidate geometries on Summit, Oak Ridge National Laboratory’s leadership class supercomputer. The results presented in this work demonstrate temperature distribution smoothing in a nuclear reactor core through the manipulation of the geometry, which is traditionally achieved in light water reactors through variable assembly loading in the axial direction and fuel shuffling during refueling in the radial direction. The conclusions discuss the future implications for nuclear systems design with arbitrary geometry and the potential for AI-based autonomous design algorithms.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1988

Digital image processing for quantification through full flow field tracing (FFFT) in narrow geometries at low Reynolds numbers

This paper introduces a computer based image processing technique to the field of nonintrusive velocity measurements in fluid mechanics. The method is presented with two alternatives: the first is involving intense interaction between the operator and the computer system; the second is a first generation artificial intelligence based system, where a set of initially imputed rules replaces the operator. The methods are applied to flow in narrow gaps.

Braun, M. J.↗
NASA NTRSDate not supplied

Comparison of OVERFLOW Computational and Experimental Results for a Blunt Mars Entry Vehicle Concept During Supersonic Retropropulsion

Simulations of supersonic retropropulsion (SRP) flow over a Hypersonic Inflatable Aerodynamic Decelerator (HIAD) blunt-body vehicle were performed using the Overflow Computational Fluid Dynamics (CFD) solver. Simulation conditions and geometry were designed to match specific test runs in the Descent System Study (DSS) testing campaign. The relative accuracy of simulation predictions are assessed by direct comparison to experimental data. Computational predictions of the SRP flowfield and bow shock shape are compared to experimental schlieren images. Comparisons of the model surface pressure environment are presented for unsteady and static discrete tap data as well as time-averaged Pressure-Sensitive Paint (PSP) data.

Supersonic Retropropulsion↗
NASA NTRS2001

A Combined Experimental/Computational Investigation of a Rocket Based Combined Cycle Inlet

A rocket based combined cycle inlet geometry has undergone wind tunnel testing and computational analysis with Mach 4 flow at the inlet face. Performance parameters obtained from the wind tunnel tests were the mass capture, the maximum back-pressure, and the self-starting characteristics of the inlet. The CFD analysis supplied a confirmation of the mass capture, the inlet efficiency and the details of the flowfield structure. Physical parameters varied during the test program were cowl geometry, cowl position, body-side bleed magnitude and ingested boundary layer thickness. An optimum configuration was determined for the inlet as a result of this work.

Smart, Michael K.↗
NASA NTRS1994

Thermohydrodynamic analysis of cryogenic liquid turbulent flow fluid film bearings, phase 2

The Phase 2 (1994) Annual Progress Report presents two major report sections describing the thermal analysis of tilting- and flexure-pad hybrid bearings, and the unsteady flow and transient response of a point mass rotor supported on fluid film bearings. A literature review on the subject of two-phase flow in fluid film bearings and part of the proposed work for 1995 are also included. The programs delivered at the end of 1994 are named hydroflext and hydrotran. Both codes are fully compatible with the hydrosealt (1993) program. The new programs retain the same calculating options of hydrosealt plus the added bearing geometries, and unsteady flow and transient forced response. Refer to the hydroflext & hydrotran User's Manual and Tutorial for basic information on the analysis and instructions to run the programs. The Examples Handbook contains the test bearing cases along with comparisons with experimental data or published analytical values. The following major tasks were completed in 1994 (Phase 2): (1) extension of the thermohydrodynamic analysis and development of computer program hydroflext to model various bearing geometries, namely, tilting-pad hydrodynamic journal bearings, flexure-pad cylindrical bearings (hydrostatic and hydrodynamic), and cylindrical pad bearings with a simple elastic matrix (ideal foil bearings); (2) improved thermal model including radial heat transfer through the bearing stator; (3) calculation of the unsteady bulk-flow field in fluid film bearings and the transient response of a point mass rotor supported on bearings; and (4) a literature review on the subject of two-phase flows and homogeneous-mixture flows in thin-film geometries.

Sanandres, Luis↗
DOE OSTI2025

Supporting Data: Inverse Trans Influence and Uranium-Arene σ-Bonding Drive Molecular Geometry: Ligand Modification from Hard to Soft Flips the Oxide from Axial to Equatorial

Supporting Computational Data from the manuscript titled "ITI and Uranium-Arene s-Bonding Drive Molecular Geometry: Ligand Modification from Hard to Soft Flips the Oxide from Axial to Equatorial" by Benedikt Kestel, Daniel Pividori, Sabyasachi Roy Chowdhury, Frank W. Heinemann, Bess Vlaisavljevich, and Karsten Meyer published in J. Am. Chem. Soc. (DOI: 10.1021/jacs.5c05029).

Chowdhury, Sabyasachi Roy [Department of Chemistry↗
NASA NTRS1981

Simulation of charge exchange plasma propagation near an ion thruster propelled spacecraft

A model describing the charge exchange plasma and its propagation is discussed, along with a computer code based on the model. The geometry of an idealized spacecraft having an ion thruster is outlined, with attention given to the assumptions used in modeling the ion beam. Also presented is the distribution function describing charge exchange production. The barometric equation is used in relating the variation in plasma potential to the variation in plasma density. The numerical methods and approximations employed in the calculations are discussed, and comparisons are made between the computer simulation and experimental data. An analytical solution of a simple configuration is also used in verifying the model.

Robinson, R. S.↗
NASA NTRS2010

Analysis of a Channeled Centerbody Supersonic Inlet for F-15B Flight Research

The Propulsion Flight Test Fixture at the NASA Dryden Flight Research Center is a unique test platform available for use on the NASA F-15B airplane, tail number 836, as a modular host for a variety of aerodynamics and propulsion research. The first experiment that is to be flown on the test fixture is the Channeled Centerbody Inlet Experiment. The objectives of this project at Dryden are twofold: 1) flight evaluation of an innovative new approach to variable geometry for high-speed inlets, and 2) flight validation of channeled inlet performance prediction by complex computational fluid dynamics codes. The inlet itself is a fixed-geometry version of a mixed-compression, variable-geometry, supersonic in- let developed by TechLand Research, Inc. (North Olmsted, Ohio) to improve the efficiency of supersonic flight at off-nominal conditions. The concept utilizes variable channels in the centerbody section to vary the mass flow of the inlet, enabling efficient operation at a range of flight conditions. This study is particularly concerned with the starting characteristics of the inlet. Computational fluid dynamics studies were shown to align well with analytical predictions, showing the inlet to remain unstarted as designed at the primary test point of Mach 1.5 at an equivalent pressure altitude of 29,500 ft local conditions. Mass-flow-related concerns such as the inlet start problem, as well as inlet efficiency in terms of total pressure loss, are assessed using the flight test geometry.

Ratnayake, Nalin A.↗
NASA NTRS1985

A computer-assisted process for supersonic aircraft conceptual design

Design methodology was developed and existing major computer codes were selected to carry out the conceptual design of supersonic aircraft. A computer-assisted design process resulted from linking the codes together in a logical manner to implement the design methodology. The process does not perform the conceptual design of a supersonic aircraft but it does provide the designer with increased flexibility, especially in geometry generation and manipulation. Use of the computer-assisted process for the conceptual design of an advanced technology Mach 3.5 interceptor showed the principal benefit of the process to be the ability to use a computerized geometry generator and then directly convert the geometry between formats used in the geometry code and the aerodynamics codes. Results from the interceptor study showed that a Mach 3.5 standoff interceptor with a 1000 nautical-mile mission radius and a payload of eight Phoenix missiles appears to be feasible with the advanced technologies considered. A sensitivity study showed that technologies affecting the empty weight and propulsion system would be critical in the final configuration characteristics with aerodynamics having a lesser effect for small perturbations around the baseline.

Johnson, V. S.↗
NASA NTRS1976

Prediction of sonic boom at a focus

The behavior of sonic boom at a focus has been reviewed for the purpose of extending present sonic boom computational methods to include focal zones. The geometry of a focal zone - whether a smooth caustic, a cusped caustic, or a perfect focus to a point - determines the character of focused signatures. The seeming contradiction of various experimental data can be resolved by noting these differences. A ray acoustic analysis has been developed for quantitative determination of caustic geometry. The only reliable theory presently available for signatures at a focus is for a smooth caustic. There has been some controversy between theoretical and experimental values of a constant in the scaling law for this case. It has been found that this discrepancy can be resolved by accounting for the finite thickness of real sonic boom shock waves. These findings have been incorporated into an existing sonic boom computer program.

Plotkin, K. J.↗
NASA NTRS1984

Computation of three-dimensional viscous flows using a space-marching method

A space-marching method, developed to compute three-dimensional flows for internal geometries, has been utilized to predict viscous flows through a curved duct and over a swept wing. The Navier-Stokes equations have been posed as an initial value problem by neglecting the streamwise viscous diffusion terms and by treating the pressure gradient as a known source term. The resulting equations have been solved by a non-iterative (single pass) algorithm at each streamwise step. The results are compared with earlier computations (based on iterative methods) and the experimental data. The agreement between the present predictions, the experimental data, and the earlier predictions is good for the cases computed. The computation time is only a fraction of the iterative methods.

Murthy, K. N. S.↗