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At least 343 records · Page 19

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NASA NTRS1984

Simulation of transonic separated airfoil flow by finite difference viscous-inviscid interaction

A finite difference viscous inviscid interaction program has been developed for simulating the separated transonic flow about lifting airfoils, including the wake. In contrast to most interaction programs, this code combines a finite difference boundary layer algorithm with the inviscid program. The recently developed finite difference boundary layer code efficiently simulates attached and reversed compressible boundary layer and wake flows. New viscous inviscid interaction algorithms were also developed to couple the boundary layer code with the inviscid transonic full potential program. Transonic cases with shock induced and trailing edge separation are computed and compared with experimental and Navier-Stokes results.

Vandalsem, W. R.↗

NASA NTRS1987

Some experiences with the viscous-inviscid interaction approach

Methods for simulating compressible viscous flow using the viscid-inviscid interaction approach are described. The formulations presented range from the more familiar full-potential/boundary-layer interaction schemes to a method for coupling Euler/Navier-Stokes and boundary-layer algorithms. An effort is made to describe the advantages and disadvantages of each formulation. Sample results are presented which illustrate the applicability of the methods.

Vandalsem, W. R.↗

NASA NTRS1988

The use of multigrid techniques in the solution of the Elrod algorithm for a dynamically loaded journal bearing

A numerical solution to a theoretical model of vapor cavitation in a dynamically loaded journal bearing is developed, utilizing a multigrid iterative technique. The code is compared with a presently existing direct solution in terms of computational time and accuracy. The model is based on the Elrod algorithm, a control volume approach to the Reynolds equation which mimics the Jakobssen-Floberg and Olsson cavitation theory. Besides accounting for a moving cavitation boundary and conservation of mass at the boundary, it also conserves mass within the cavitated region via liquid striations. The mixed nature of the equations (elliptic in the full film zone and nonelliptic in the cavitated zone) coupled with the dynamic aspects of the problem create interesting difficulties for the present solution approach. Emphasis is placed on the methods found to eliminate solution instabilities. Excellent results are obtained for both accuracy and reduction of computational time.

Woods, Claudia M.↗

NASA NTRS1988

The solution of the Elrod algorithm for a dynamically loaded journal bearing using multigrid techniques

A numerical solution to a theoretical model of vapor cavitation in a dynamically loaded journal bearing is developed utilizing a multigrid iteration technique. The method is compared with a noniterative approach in terms of computational time and accuracy. The computational model is based on the Elrod algorithm, a control volume approach to the Reynolds equation which mimics the Jakobsson-Floberg and Olsson cavitation theory. Besides accounting for a moving cavitation boundary and conservation of mass at the boundary, it also conserves mass within the cavitated region via a smeared mass or striated flow extending to both surfaces in the film gap. The mixed nature of the equations (parabolic in the full film zone and hyperbolic in the cavitated zone) coupled with the dynamic aspects of the problem create interesting difficulties for the present solution approach. Emphasis is placed on the methods found to eliminate solution instabilities. Excellent results are obtained for both accuracy and reduction of computational time.

Woods, Claudia M.↗

NASA NTRS1989

The solution of the Elrod algorithm for a dynamically loaded journal bearing using multigrid techniques

Woods, C. M.↗

NASA NTRS1999

Fastrac Gas Generator Testing

A rocket engine gas generator component development test was recently conducted at the Marshall Space Flight Center. This gas generator was intended to power a rocket engine turbopump by the combustion of Lox and RP-1. The testing demonstrated design requirements for start sequence, wall compatibility, performance, and stable combustion. During testing the gas generator injector was modified to improve distribution of outer wall coolant and the igniter boss was modified to investigate the use of a pyrotechnic igniter, Expected chamber pressure oscillations at longitudinal acoustic modes were measured for three different chamber lengths tested. High amplitude discrete oscillations occurred in the chamber-alone configurations when chamber acoustic modes coupled with feed-system acoustics modes. For the full gas generator configuration, which included the turbine inlet manifold simulator, high amplitude oscillations occurred only at off-design very low power levels. This testing led to a successful gas generator design for the Fastrac 60,000 lb thrust engine.

Nesman, Tomas E.↗

NASA NTRS2001

Fastrac Gas Generator Testing

A rocket engine gas generator component development test was recently conducted at the Marshall Space Flight Center. This gas generator is intended to power a rocket engine turbopump by the combustion of Lox and RP-1. The testing demonstrated design requirements for start sequence, wall compatibility, performance, and stable combustion. During testing the gas generator injector was modified to improve distribution of outer wall coolant and the igniter boss was modified to investigate the use of a pyrotechnic igniter. Expected chamber pressure oscillations at longitudinal acoustic mode were measured for three different chamber lengths tested. High amplitude discrete oscillations resulted in the chamber-alone configurations when chamber acoustic modes coupled with feed-system acoustics modes. For the full gas generator configuration, which included a turbine inlet manifold, high amplitude oscillations occurred only at off-design very low power levels. This testing led to a successful gas generator design for the Fastrac 60,000 lb thrust engine.

Nesman, Tomas E.↗

NASA NTRS2011

Coupled Aerosol-Chemistry-Climate Twentieth-Century Transient Model Investigation: Trends in Short-Lived Species and Climate Responses

The authors simulate transient twentieth-century climate in the Goddard Institute for Space Studies (GISS) GCM, with aerosol and ozone chemistry fully coupled to one another and to climate including a full dynamic ocean. Aerosols include sulfate, black carbon (BC), organic carbon, nitrate, sea salt, and dust. Direct and BC snow-albedo radiative effects are included. Model BC and sulfur trends agree fairly well with records from Greenland and European ice cores and with sulfur deposition in North America; however, the model underestimates the sulfur decline at the end of the century in Greenland. Global BC effects peak early in the century (1940s); afterward the BC effects decrease at high latitudes of the Northern Hemisphere but continue to increase at lower latitudes. The largest increase in aerosol optical depth occurs in the middle of the century (1940s-80s) when sulfate forcing peaks and causes global dimming. After this, aerosols decrease in eastern North America and northern Eurasia leading to regional positive forcing changes and brightening. These surface forcing changes have the correct trend but are too weak. Over the century, the net aerosol direct effect is -0.41 Watts per square meter, the BC-albedo effect is -0.02 Watts per square meter, and the net ozone forcing is +0.24 Watts per square meter. The model polar stratospheric ozone depletion develops, beginning in the 1970s. Concurrently, the sea salt load and negative radiative flux increase over the oceans around Antarctica. Net warming over the century is modeled fairly well; however, the model fails to capture the dynamics of the observedmidcentury cooling followed by the late century warming.Over the century, 20% of Arctic warming and snow ice cover loss is attributed to the BC albedo effect. However, the decrease in this effect at the end of the century contributes to Arctic cooling. To test the climate responses to sulfate and BC pollution, two experiments were branched from 1970 that removed all pollution sulfate or BC. Averaged over 1970-2000, the respective radiative forcings relative to the full experiment were +0.3 and -0.3 Watts per square meter; the average surface air temperature changes were +0.2 degrees and -0.03 C. The small impact of BC reduction on surface temperature resulted from reduced stability and loss of low-level clouds.

Koch, Dorothy↗

NASA NTRS2013

Experimental Identification and Simulation of Time and/or Rate Dependent Reversible and Irreversible Deformation Regions for both a Titanium and Nickel Alloy

In this paper time and/or rate dependent deformation regions are experimentally mapped out as a function of temperature. It is clearly demonstrated that the concept of a threshold stress (a stress that delineate reversible and irreversible behavior) is valid and necessary at elevated temperatures and corresponds to the classical yield stress at lower temperatures. Also the infinitely slow modulus, (Es) i.e. the elastic modulus of the material if it was loaded at an infinitely slow strain rate, and the "dynamic modulus", modulus, Ed, which represents the modulus of the material if it is loaded at an infinitely fast rate are used to delineate rate dependent from rate independent regions. As demonstrated at elevated temperatures there is a significant difference between the two modulus values, thus indicating both significant time-dependence and rate dependence. In the case of the nickel-based super alloy, ME3, this behavior is also shown to be grain size specific. Consequently, at higher temperatures viscoelastic behavior exist below k (i.e., the threshold stress) and at stresses above k the behavior is viscoplastic. Finally a multi-mechanism, stress partitioned viscoelastic model, capable of being consistently coupled to a viscoplastic model is characterized over the full temperature range investigated for Ti-6-4 and ME3.

Arnold, Steven M.↗

NASA NTRS2014

The Neutron Star Interior Composition Explorer (NICER)

The Neutron Star Interior Composition Explorer (NICER) is an approved NASA Explorer Mission of Opportunity dedicated to the study of the extraordinary gravitational, electromagnetic, and nuclear‐physics environments embodied by neutron stars. Scheduled to be launched in 2016 as an International Space Station payload, NICER will explore the exotic states of matter, using rotation‐resolved spectroscopy of the thermal and non‐thermal emissions of neutron stars in the soft (0.2‐12 keV) X‐ray band. Grazing‐incidence "concentrator" optics coupled with silicon drift detectors, actively pointed for a full hemisphere of sky coverage, will provide photon‐counting spectroscopy and timing registered to GPS time and position, with high throughput and relatively low background. The NICER project plans to implement a Guest Observer Program, which includes competitively selected user targets after the first year of flight operations. I will describe NICER and discuss ideas for potential Be/X‐ray binary science.

Wilson-Hodge, Colleen A.↗

NASA NTRS2017

The Effect of Laminar Flow on Rotor Hover Performance

The topic of laminar flow effects on hover performance is introduced with respect to some historical efforts where laminar flow was either measured or attempted. An analysis method is outlined using combined blade element, momentum method coupled to an airfoil analysis method, which includes the full e(sup N) transition model. The analysis results compared well with the measured hover performance including the measured location of transition on both the upper and lower blade surfaces. The analysis method is then used to understand the upper limits of hover efficiency as a function of disk loading. The impact of laminar flow is higher at low disk loading, but significant improvement in terms of power loading appears possible even up to high disk loading approaching 20 ps f. A optimum planform design equation is derived for cases of zero profile drag and finite drag levels. These results are intended to be a guide for design studies and as a benchmark to compare higher fidelity analysis results. The details of the analysis method are given to enable other researchers to use the same approach for comparison to other approaches.

Overmeyer, Austin D.↗

DOE OSTI2021

Implicit and coupled fluid plasma solver with adaptive Cartesian mesh and its applications to non-equilibrium gas discharges

In this work, we present a new fluid plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (nonlinear, implicit) scheme for non-equilibrium gas discharge plasma. The electrons and ions are described using drift-diffusion approximation coupled to Poisson equation for the electric field. The electron-energy transport equation is solved to account for electron thermal conductivity, Joule heating, and energy loss of electrons in collisions with neutral species. The rate of electron-induced ionization is a function of electron temperature and could also depend on electron density (important for plasma stratification). The ion and gas temperature are kept constant. The transport equations are discretized using a non-isothermal Scharfetter-Gummel scheme to resolve possible large temperature gradients in the sheaths. We demonstrate the new solver for simulations of direct current (DC) and radiofrequency (RF) discharges. The implicit treatment of the coupled equations allows using large time steps. The full-Newton method (FNM) enables fast nonlinear convergence at each time step, offering significantly improved simulation efficiency. We discuss the selection of time steps for solving different plasma problems. The new solver enables solving several problems we could not solve before with existing software: two- and three-dimensional structures of the entire DC discharges including cathode and anode regions, electric field reversals and double-layer formation, the normal cathode spot and an anode ring, moving striations in diffuse and constricted DC discharges, and standing striations in RF discharges. The developed FNM-ACM technique offers many benefits for tackling the disparity of gas discharge plasma systems' time scales and nonlinearity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2006

Experimental Methodology for Measuring Combustion and Injection-Coupled Responses

A Russian scaling methodology for liquid rocket engines utilizing a single, full scale element is reviewed. The scaling methodology exploits the supercritical phase of the full scale propellants to simplify scaling requirements. Many assumptions are utilized in the derivation of the scaling criteria. A test apparatus design is presented to implement the Russian methodology and consequently verify the assumptions. This test apparatus will allow researchers to assess the usefulness of the scaling procedures and possibly enhance the methodology. A matrix of the apparatus capabilities for a RD-170 injector is also presented. Several methods to enhance the methodology have been generated through the design process.

Cavitt, Ryan C.↗

DOE OSTI2025

An Ab Initio Electronic Structure Investigation of the Ground and Excited States of ScH + , YH + , and LaH +

Multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), coupled-cluster singles, doubles, and perturbative triples [CCSD(T)], and frozen-core full configuration interaction (fcFCI) calculations were carried out using large, correlation-consistent basis sets to investigate the excited states of the Sc atom and the spin–free and spin–orbit coupled potential energy profiles, energetics, spectroscopic constants, and electron populations of low-lying states of MH + (M = Sc, Y, La). The core electron correlation effects, complete basis set effects, and spin–orbit coupling effects were also evaluated. The first four electronic states of all MH + are 1 2 Δ, 1 2 Σ + , 1 2 Π, and 2 2 Σ + with 1σ 2 1δ 1 , 1σ 2 2σ 1 , 1σ 2 1π 1 , and 1σ 2 3σ 1 single-reference electron configurations, respectively. These states of MH + can be represented by the M 2+ H – ionic structure. The ground states of ScH + , YH + , and LaH + are 1 2 Δ 3/2 , 1 2 Σ + 1/2 , and 1 2 Δ 3/2 with 55.45, 60.54, and 62.34 kcal/mol bond energies, respectively. The core electron correlation was found to be vital for gaining accurate predictions on the ground and excited state properties of MH + . The spin–orbit coupling effects are minor for ScH + but become substantial moving to YH + and LaH + . Overall, the results of this work are in good agreement with the limited set of experimental findings of MH + available in the literature and will be of use for future investigations. Furthermore, the theoretical approaches, findings, and trends reported here are expected to aid studies of similar species.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Employing artificial intelligence to steer exascale workflows with colmena

Computational workflows are a common class of application on supercomputers, yet the loosely coupled and heterogeneous nature of workflows often fails to take full advantage of their capabilities. We created Colmena to leverage the massive parallelism of a supercomputer by using Artificial Intelligence (AI) to learn from and adapt a workflow as it executes. Colmena allows scientists to define how their application should respond to events (e.g., task completion) as a series of cooperative agents. In this paper, we describe the design of Colmena, the challenges we overcame while deploying applications on exascale systems, and the science workflows we have enhanced through interweaving AI. The scaling challenges we discuss include developing steering strategies that maximize node utilization, introducing data fabrics that reduce communication overhead of data-intensive tasks, and implementing workflow tasks that cache costly operations between invocations. These innovations coupled with a variety of application patterns accessible through our agent-based steering model have enabled science advances in chemistry, biophysics, and materials science using different types of AI. In conclusion, our vision is that Colmena will spur creative solutions that harness AI across many domains of scientific computing.

Workflows↗

DOE OSTI2022

Estimation of biquadratic and bicubic Heisenberg effective couplings from multiorbital Hubbard models

Abstract We studied a multi-orbital Hubbard model at half-filling for two and three orbitals per site on a two-site cluster via full exact diagonalization, in a wide range for the onsite repulsion U , from weak to strong coupling, and multiple ratios of the Hund coupling J H to U . The hopping matrix elements among the orbitals were also varied extensively. At intermediate and large U , we mapped the results into a Heisenberg model. For two orbitals per site, the mapping is into a S = 1 Heisenberg model where by symmetry both nearest-neighbor ( S i ⋅ S j ) and ( S i ⋅ S j ) 2 are allowed, with respective couplings J 1 and J 2 . For the case of three orbitals per site, the mapping is into a S = 3/2 Heisenberg model with ( S i ⋅ S j ), ( S i ⋅ S j ) 2 , and ( S i ⋅ S j ) 3 terms, and respective couplings J 1 , J 2 , and J 3 . The strength of these coupling constants in the Heisenberg models depend on the U , J H , and hopping amplitudes of the underlying Hubbard model. Our study provides a first crude estimate to establish bounds on how large the ratios J 2 / J 1 and J 3 / J 1 can be. We show that those ratios appear rather limited and, as a qualitative guidance, we conclude that J 2 / J 1 is less than 0.4 and J 3 / J 1 is less than 0.2, establishing bounds on effective models for strongly correlated Hubbard systems. Moreover, the intermediate Hubbard U regime was found to be the most promising to enhance J 2 / J 1 and J 3 / J 1 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of catalysts and materials that contain Hf–O or Hf–B moieties. Here, we carry out high-level multi-reference configuration interaction theory and coupled cluster quantum chemical calculations on these systems. We compute full potential energy curves, excitation energies, ionization energies, electronic configurations, and spectroscopic parameters with large quadruple-ζ and quintuple-ζ quality correlation consistent basis sets. We also investigate equilibrium chemical bonding patterns and effects of correlating core electrons on property predictions. Differences in the ground state electron configuration of HfB(X 4 Σ - ) and HfO(X 1 Σ + ) lead to a significantly stronger bond in HfO than HfB, as judged by both dissociation energies and equilibrium bond distances. We extend our analysis to the chemical bonding patterns of the isovalent HfX (X = O, S, Se, Te, and Po) series and observe similar trends. We also note a linear trend between the decreasing value of the dissociation energy (D e ) from HfO to HfPo and the singlet–triplet energy gap (ΔE S–T ) of the molecule. Finally, we compare these benchmark results to those obtained using density functional theory (DFT) with 23 exchange–correlation functionals spanning multiple rungs of “Jacob’s ladder.” When comparing DFT errors to coupled cluster reference values on dissociation energies, excitation energies, and ionization energies of HfB and HfO, we observe semi-local generalized gradient approximations to significantly outperform more complex and high-cost functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Design and Study of Inductively Coupled Plasma Chamber Components Using the SupRISE Test Device at DIII-D

The DIII-D National Fusion Facility aims to increase the auxiliary heating power for the tokamak by upgrading the Neutral Beam Injection (NBI) system. In collaboration with North Carolina State University, the conventional ‘arc and filament’ NBI ion sources will be converted to inductively coupled plasma (ICP) sources which utilize radio frequency (RF) coupling to maximize reliability for high power operation. In support of this initiative, a full scale test device (SupRISE, Superior Radiofrequency Ion Source Experiment) is currently under construction at the DIII-D Facility. In preparation for the construction of a full scale prototype that can be installed on the DIII-D NBI system, experiments on SupRISE will be conducted to determine the optimal RF frequency for high power coupling, Faraday shield slit configuration, and ICP chamber length. SupRISE is comprised of an approximately 30 x 70 cm quartz dielectric vessel with an internal Faraday shield enclosed in a secondary vacuum chamber to ensure structural stability of the dielectric. Actively cooled front and back plates are designed to reduce the thermal stresses on the plasma facing components and mate with the existing accelerator used by the NBI system at DIII-D. 50 kW of RF power will be coupled to the plasma through the quartz over a variable frequency range of 4-8 MHz to sustain a plasma density of ∼ 10 18 m −3 for a 10 s ON, 210 s OFF duty cycle. Various modelling efforts have been employed to simulate the thermal and stress profiles over the primary components of the SupRISE device as well as the inductance behavior of the RF antenna. These simulation results and the final design for SupRISE will be presented. An additional reduced-scale predecessor ICP source (called RISE) has been used to develop a predictive match model that will be applied to frequency optimization studies on SupRISE. Furthermore, the outcomes of this research and complementary efforts at North Carolina State University are essential for the incorporation of ICP NBI positive ion sources at the DIII-D facility.

DIII-D↗