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DOE OSTI2024

Graph-Based Representations and Applications to Process Simulation

Rapid and robust convergence of a process flowsheet is critical to enable large-scale simulations that address core scientific questions related to process design, optimization, and sustainability. However, due to the highly coupled and nonlinear nature of chemical processes, efficiently solving a flowsheet remains a challenge. In this work, we show that graph representations of the underlying physical phenomena in unit operations may help identify potential avenues to systematically reformulate the network of equations and enable more robust topology-based convergence of flowsheets. To this end, we developed graph abstractions of the governing equations of vapor-liquid and liquid-liquid equilibrium separation equipment. These graph abstractions consist of a mesh of interconnected variable nodes and equation nodes that are systematically generated through PhenomeNode, a new open-source library in Python developed in this study. We show that partitioning the graph into separate mass, energy, and equilibrium subgraphs can help decouple nonlinearities and guide decomposition algorithms. By employing the graph abstraction on an industrial separation process for separating glacial acetic acid from water, we implemented a new block decomposition scheme in BioSTEAM and demonstrated that this can accelerate convergence over a traditional sequential modular approach.

Distillation↗

NASA NTRS1993

An initial comparison of CFD with experiment for a geometrically simplified STOVL model

The transition flight performance of a representative Short Take-Off or Vertical Landing (STOVL) model is investigated using side-by-side experimental and numerical simulations. The model consists of a 60 deg cropped delta wing planform; a simple fuselage shape blended to the wing; and tandem, circular, high-pressure-air lift jets that exit perpendicular to the flat lower surface. The configuration was chosen to minimize the geometric modeling complexity while retaining the important flow physics of the lift-jet/aerodynamic surface interaction. Three-dimensional, turbulent Navier-Stokes computations are made using a multiple, overset grid scheme. Results are presented and compared with the measured forces and pressures for the model at a freestream Mach number of 0.14 and a 10 deg angle-of-attack without lift jets operating. Computed surface flow patterns and particle traces show that the simulation predicts primary and secondary wing leading edge vortices for these conditions.

Roth, Karlin R.↗

NASA NTRS1994

A non-local computational boundary condition for duct acoustics

A non-local boundary condition is formulated for acoustic waves in ducts without flow. The ducts are two dimensional with constant area, but with variable impedance wall lining. Extension of the formulation to three dimensional and variable area ducts is straightforward in principle, but requires significantly more computation. The boundary condition simulates a nonreflecting wave field in an infinite duct. It is implemented by a constant matrix operator which is applied at the boundary of the computational domain. An efficient computational solution scheme is developed which allows calculations for high frequencies and long duct lengths. This computational solution utilizes the boundary condition to limit the computational space while preserving the radiation boundary condition. The boundary condition is tested for several sources. It is demonstrated that the boundary condition can be applied close to the sound sources, rendering the computational domain small. Computational solutions with the new non-local boundary condition are shown to be consistent with the known solutions for nonreflecting wavefields in an infinite uniform duct.

Zorumski, William E.↗

NASA NTRS1994

Signatures of bulge triaxiality from kinematics in Baade's window

We study a sample of 62 Baade's Window, (l,b) = (1, -4)deg, K giants that have published proper motions, radial velocity, and metallicity. Using R(sub 0) = 8 kpc, we construct the velocity ellipsoids, namely the 3x3 velocity dispersion tensors, for the metal rich stars ((Fe/H) greater than or equal to 0) and metal poor stars ((Fe/H) less than or equal to -0.2). After diagonalizing the tensor, we find a vertex deviation characteristic of a nonaxisymmetric system. Eigenvalues for the two velocity ellipsoids (sigma(sub 1), sigma(sub 2), sigma(sub 3)) are (126, 89, 65) +/- 13 km/s for the metal rich sample and (154, 77, 83) +/- 25 km/s for the metal poor sample with their long axes pointing to two nearly perpendicular directions (l(sub v), b(sub v)) = (-65 +/- 9 deg, +14 +/- 9 deg) and (l(sub v), b(sub v)) = (25 +/- 14 deg, -11 +/- 14 deg), respectively. The vertex deviations of the velocity ellipsoids cannot be consistently explained by any oblate model. We are able to reject the hypothesis that the metal poor and metal rich populations are drawn from the same distribution at better than the 97% confidence level. We populate orbits in a realistic bar potential with a Gaussian velocity distribution, allowing us to simulate and interpret observations. We conclude that the data are consistent with a triaxial bulge pointing towards (l,b) with l less than 0 deg and b = 0 deg as suggested by earlier work on gas dynamics and the observed light distribution. We also predict that low latitude (absolute value of b less than or equal to 4 deg) bulge fields should show the vertex deviation more strongly and would therefore be the best locations for future proper motion studies. In the classification scheme of Athanassoula et al. (1983) the metal rich stars appear to occupy the B-family orbits which rotate in the prograde sense in the rest frame and have boxy shapes that are aligned with and supporting the bar. The metal poor stars in the sample lag behind the metal rich bulge and appear to occupy R-family orbits which rotate in the retrograde sense in the rest frame. They have nearly round loop shapes and are aligned perpendicularly to the bar, hence limit the triaxiality of the bar potential. The correlations between the metallicity and the orbit families can develop if the bulge forms dissipatively on a sufficiently long time scale. However, it is difficult to explain such correlations if most stars in the inner Galaxy form during the violent relaxation phase.

Zhao, Hongsheng↗

DOE OSTI2025

Anomalous softening of 3D printed elastomeric foam irradiated under compressive strain

Elastomeric foam is an essential component in many industrial and technological settings, primarily as thermal insulators and as positional/mechanical support cushions. In particular, silicone foam is utilized in harsh environments due to exceptional thermal and chemical stability. Under service conditions within certain applications such material gets exposed to a high dosage of gamma radiation, which can permanently alter the material’s structural and mechanical response properties. Most studies on gamma-exposure under inert or oxidative atmosphere indicate hardening of silicone foam, which is attributed to radiation-induced enhancement in chemical cross-linking. Here we report two contrasting effects depending on whether (non-oxidative) radiation exposure is carried out with the foam under zero or finite compressive strain. While in the former case we observe radiation-hardening consistent with previous studies, in the latter case (50% porous foam under 30% uniaxial compression) we see a monotonic decrease in Young’s modulus with increasing dosage, although solvent swelling experiments on the constituent rubber indicate a net increase in cross-link density independent of the state of strain. We quantitatively model all dose-dependent data using the Ogden Hyperfoam strain-energy function within the framework of Tobolsky two-network scheme and attribute the above anomaly to a combined effect of radiation-induced thickness change (compression set) and inherent nonlinearity in the foam’s stress-strain response.

Coarse-grained models↗

DOE OSTI2022

Improving Predictive Capability in REHEDS Simulations with Fast, Accurate, and Consistent Non-Equilibrium Material Properties

Predictive design of REHEDS experiments with radiation-hydrodynamic simulations requires knowledge of material properties (e.g. equations of state (EOS), transport coefficients, and radiation physics). Interpreting experimental results requires accurate models of diagnostic observables (e.g. detailed emission, absorption, and scattering spectra). In conditions of Local Thermodynamic Equilibrium (LTE), these material properties and observables can be pre-computed with relatively high accuracy and subsequently tabulated on simple temperature-density grids for fast look-up by simulations. When radiation and electron temperatures fall out of equilibrium, however, non-LTE effects can profoundly change material properties and diagnostic signatures. Accurately and efficiently incorporating these non-LTE effects has been a longstanding challenge for simulations. At present, most simulations include non-LTE effects by invoking highly simplified inline models. These inline non-LTE models are both much slower than table look-up and significantly less accurate than the detailed models used to populate LTE tables and diagnose experimental data through post-processing or inversion. Because inline non-LTE models are slow, designers avoid them whenever possible, which leads to known inaccuracies from using tabular LTE. Because inline models are simple, they are inconsistent with tabular data from detailed models, leading to ill-known inaccuracies, and they cannot generate detailed synthetic diagnostics suitable for direct comparisons with experimental data. This project addresses the challenge of generating and utilizing efficient, accurate, and consistent non-equilibrium material data along three complementary but relatively independent research lines. First, we have developed a relatively fast and accurate non-LTE average-atom model based on density functional theory (DFT) that provides a complete set of EOS, transport, and radiative data, and have rigorously tested it against more sophisticated first-principles multi-atom DFT models, including time-dependent DFT. Next, we have developed a tabular scheme and interpolation methods that compactly capture non-LTE effects for use in simulations and have implemented these tables in the GORGON magneto-hydrodynamic (MHD) code. Finally, we have developed post-processing tools that use detailed tabulated non-LTE data to directly predict experimental observables from simulation output.

36 MATERIALS SCIENCE↗

NASA NTRS1980

An experimental distributed microprocessor implementation with a shared memory communications and control medium

The distributed processing concept is defined in terms of control primitives, variables, and structures and their use in performing a decomposed discrete Fourier transform (DET) application function. The design assumes interprocessor communications to be anonymous. In this scheme, all processors can access an entire common database by employing control primitives. Access to selected areas within the common database is random, enforced by a hardware lock, and determined by task and subtask pointers. This enables the number of processors to be varied in the configuration without any modifications to the control structure. Decompositional elements of the DFT application function in terms of tasks and subtasks are also described. The experimental hardware configuration consists of IMSAI 8080 chassis which are independent, 8 bit microcomputer units. These chassis are linked together to form a multiple processing system by means of a shared memory facility. This facility consists of hardware which provides a bus structure to enable up to six microcomputers to be interconnected. It provides polling and arbitration logic so that only one processor has access to shared memory at any one time.

Mejzak, R. S.↗

NASA NTRS2002

Low Resolution Picture Transmission (LRPT) Demonstration System

Low-Resolution Picture Transmission (LRPT) is a proposed standard for direct broadcast transmission of satellite weather images. This standard is a joint effort by the European Organization for the Exploitation of Meteorological Satellites (EUMETSAT) and NOAA. As a digital transmission scheme, its purpose is to replace the current analog Automatic Picture Transmission (APT) system for use in the Meteorological Operational (METOP) satellites. GSFC has been tasked to build an LRPT Demonstration System (LDS). Its main objective is to develop or demonstrate the feasibility of a low-cost receiver utilizing a PC as the primary processing component and determine the performance of the protocol in the simulated Radio Frequency (RF) environment. The approach would consist of two phases.

Fong, Wai↗

NASA NTRSDate not supplied

Overview and Assessment of the ESM Pressure Control Performance on Artemis I

The European Service Module propulsion system is a bipropellant hypergolic serial system used to provide translational thrust and attitude control for Orion. To control propellant tank pressure, a bang-bang pressure control system is employed. Each propellant commodity is regulated by a pressure control assembly consisting of two pressurization branches (a primary and redundant pressurization path) where each branch includes 3 valves in series. Regulation is accomplished via flight software control of two downstream solenoid valves triggered off propellant tank ullage pressure. This paper presents an overview of system level challenges which have been overcome to enable a successful Artemis I flight. Principle among the challenges was valve-to-valve pneumatic interactions which drove changes to the control scheme. During the Artemis I mission, the pressure control assembly was able to control tank pressure within allowable tolerances. Comparison between flight data and mathematical models are presented showing excellent agreement. Finally, during flight, a pressure surge was observed during the first regulation cycle when there was propellant in the upstream propellant tank. This was attributed to a gas hammer effect within the pressurization system and was not observable in a 1g environment. This paper also discusses the conclusion that this gas hammer effect is a nominal feature of the system during operations. Assessment of the in-flight performance of the electronic pressure regulation scheme on the European Service Module propulsion system shows the system behaved nominally during the Artemis I mission.

propulsion system↗

NASA NTRSDate not supplied

Overview and Assessment of the ESM Pressure Control Performance on Artemis I

propulsion system↗

DOE OSTI2020

An adaptive space-time phase field formulation for dynamic fracture of brittle shells based on LR NURBS

Here, we present an adaptive space-time phase field formulation for dynamic fracture of brittle shells. Their deformation is characterized by the Kirchhoff–Love thin shell theory using a curvilinear surface description. All kinematical objects are defined on the shell’s mid-plane. The evolution equation for the phase field is determined by the minimization of an energy functional based on Griffith’s theory of brittle fracture. Membrane and bending contributions to the fracture process are modeled separately and a thickness integration is established for the latter. The coupled system consists of two nonlinear fourth-order PDEs and all quantities are defined on an evolving two-dimensional manifold. Since the weak form requires C 1 -continuity, isogeometric shape functions are used. The mesh is adaptively refined based on the phase field using Locally Refinable (LR) NURBS. Time is discretized based on a generalized-α method using adaptive time-stepping, and the discretized coupled system is solved with a monolithic Newton–Raphson scheme. Finally, the interaction between surface deformation and crack evolution is demonstrated by several numerical examples showing dynamic crack propagation and branching.

42 ENGINEERING↗

NASA NTRS2014

Distributed Prognostics based on Structural Model Decomposition

Within systems health management, prognostics focuses on predicting the remaining useful life of a system. In the model-based prognostics paradigm, physics-based models are constructed that describe the operation of a system and how it fails. Such approaches consist of an estimation phase, in which the health state of the system is first identified, and a prediction phase, in which the health state is projected forward in time to determine the end of life. Centralized solutions to these problems are often computationally expensive, do not scale well as the size of the system grows, and introduce a single point of failure. In this paper, we propose a novel distributed model-based prognostics scheme that formally describes how to decompose both the estimation and prediction problems into independent local subproblems whose solutions may be easily composed into a global solution. The decomposition of the prognostics problem is achieved through structural decomposition of the underlying models. The decomposition algorithm creates from the global system model a set of local submodels suitable for prognostics. Independent local estimation and prediction problems are formed based on these local submodels, resulting in a scalable distributed prognostics approach that allows the local subproblems to be solved in parallel, thus offering increases in computational efficiency. Using a centrifugal pump as a case study, we perform a number of simulation-based experiments to demonstrate the distributed approach, compare the performance with a centralized approach, and establish its scalability. Index Terms-model-based prognostics, distributed prognostics, structural model decomposition ABBREVIATIONS

centrifugal pump↗

NASA NTRS2022

The Lower Thermospheric Winter-To-Summer Meridional Circulation: 1: Driving Mechanism

In this study, the mechanism driving the narrow lower-thermospheric winter-to-summer meridional circulation is thoroughly investigated for the first time using the Specified Dynamics configuration runs of the Whole Atmosphere Community Climate Model eXtended (SD-WACCMX) simulations and the TIMED Doppler Interferometer (TIDI) observations. The mean meridional circulation in the SD-WACCMX is qualitatively consistent with the TIDI measurements, though the magnitude in the SD-WACCMX is about 50% weaker. The lower-thermospheric winter-to-summer circulation is mainly driven by the resolved wave forcing, including the tides and internally generated inertia gravity waves (GWs). The momentum forcing from the parameterized sub-grid scale GWs is not as significant as the resolved wave forcing in driving the lower-thermospheric meridional circulation. The GW parameterization scheme in the SD-WACCMX only includes GWs with phase velocities in the range of ±45 m/s, which might result in most of the parameterized sub-grid GWs dissipating and breaking in the mesosphere and hardly impacting the lower thermosphere. Only including slow GWs in the SD-WACCMX parameterization could potentially lead to the underestimation of the meridional wind in the model. Analysis also indicates the lower-thermospheric meridional circulation is stronger in the summer hemisphere, which is attributed to the hemispheric asymmetry in the resolved wave momentum forcing. This study underlines the importance of the whole atmosphere coupling through wave propagation and dissipation. This understanding can guide the model development with an accurate representation of underlying physical processes in the mesosphere and lower thermosphere which drives the lower-thermospheric circulation as well as the overall dynamics of this region.

Jack C. Wang↗

DOE OSTI2020

Recent advances in the quantification of uncertainties in reaction theory

Uncertainty quantification has become increasingly more prominent in nuclear physics over the past several years. In few-body reaction theory, there are four main sources that contribute to the uncertainties in the calculated observables: the effective potentials, approximations made to the few-body problem, structure functions, and degrees of freedom left out of the model space. In this work, we illustrate some of the features that can be obtained when modern statistical tools are applied in the context of nuclear reactions. This work consists of a summary of the progress that has been made in quantifying theoretical uncertainties in this domain, focusing primarily on those uncertainties coming from the effective optical potential as well as their propagation within various reaction theories. We use, as the central example, reactions on the doubly-magic stable nucleus 40 Ca, namely neutron and proton elastic scattering and single-nucleon transfer 40 Ca(d,p) 41 Ca. First, we show different optimization schemes used to constrain the optical potential from differential cross sections and other experimental constraints; we then discuss how these uncertainties propagate to the transfer cross section, comparing two reaction theories. Finally, we finish by laying out our future plans.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Dynamical Downscaling of Earth System Model Data for Energy System Analysis

Assessing energy resources (e.g., solar, wind, and hydro) under future scenarios requires datasets with sufficient spatial and temporal detail to capture variability and extreme events. While global-scale Earth System Model (ESM) projections are widely used, their coarse resolution limits direct application to regional energy system analyses. Dynamical downscaling offers a robust approach to generate physically consistent, fine-scale datasets that better represent local atmospheric processes impacting energy resources. In this work, we present a two-stage approach for producing high-resolution historical and future projections over the contiguous United States (CONUS). First, we optimize the Weather Research and Forecasting (WRF) model configuration for energy-relevant variables - solar irradiance, wind speed, and precipitation - by conducting ERA5-driven simulations at 8-km and 28-km resolution. Multiple physics schemes and model configurations within the WRF are evaluated against observational datasets including the National Solar Radiation Database (NSRDB), the Parameter-elevation Regressions on Independent Slopes Model (PRISM), and the Stage IV multi-radar/multi-sensor precipitation product for the CONUS domain. Using the best-performing configuration, we dynamically downscale MPI-ESM1-2-HR simulations for 2000-2060 under SSP2-4.5 and SSP5-8.5 scenarios at 4-km spatial and hourly temporal resolution. This presentation will provide a comprehensive analysis of the results from multiple numerical experiments and high-resolution ESM projections. In addition, we will discuss potential applications of our high-resolution datasets within the energy sector and outline future research avenues dedicated to evaluating how extreme weather events influence system performance and resilience.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1992

Global average concentration and trend for hydroxyl radicals deduced from ALE/GAGE trichloroethane (methyl chloroform) data for 1978-1990

An optimal estimation inversion scheme is utilized with atmospheric data and emission estimates to determined the globally averaged CH3CCl3 tropospheric lifetime and OH concentration. The data are taken from atmospheric measurements from surface stations of 1,1,1-trichloroethane and show an annual increase of 4.4 +/- 0.2 percent. Industrial emission estimates and a small oceanic loss rate are included, and the OH concentration for the same period (1978-1990) are incorporated at 1.0 +/- 0.8 percent/yr. The positive OH trend is consistent with theories regarding OH and ozone trends with respect to land use and global warming. Attention is given to the effects of the ENSO on the CH3CCl3 data and the assumption of continuing current industrial anthropogenic emissions. A novel tropical atmospheric tracer-transport mechanism is noted with respect to the CH3CCl3 data.

Prinn, R.↗

NASA NTRS1997

Effective Control of Computationally Simulated Wing Rock in Subsonic Flow

The unsteady compressible, full Navier-Stokes (NS) equations and the Euler equations of rigid-body dynamics are sequentially solved to simulate the delta wing rock phenomenon. The NS equations are solved time accurately, using the implicit, upwind, Roe flux-difference splitting, finite-volume scheme. The rigid-body dynamics equations are solved using a four-stage Runge-Kutta scheme. Once the wing reaches the limit-cycle response, an active control model using a mass injection system is applied from the wing surface to suppress the limit-cycle oscillation. The active control model is based on state feedback and the control law is established using pole placement techniques. The control law is based on the feedback of two states: the roll-angle and roll velocity. The primary model of the computational applications consists of a 80 deg swept, sharp edged, delta wing at 30 deg angle of attack in a freestream of Mach number 0.1 and Reynolds number of 0.4 x 10(exp 6). With a limit-cycle roll amplitude of 41.1 deg, the control model is applied, and the results show that within one and one half cycles of oscillation, the wing roll amplitude and velocity are brought to zero.

Kandil, Osama A.↗

NASA NTRS1999

Optical Imaging of Flow Pattern and Phantom

Time-resolved optical imaging technique has been used to image the spatial distribution of small droplets and jet sprays in a highly scattering environment. The snake and ballistic components of the transmitted pulse are less scattered, and contain direct information about the sample to facilitate image formation as opposed to the diffusive components which are due to multiple collisions as a light pulse propagates through a scattering medium. In a time-gated imaging scheme, these early-arriving, image-bearing components of the incident pulse are selected by opening a gate for an ultrashort period of time and a shadowgram image is detected. Using a single shot cooled CCD camera system, the formation of water droplets is monitored as a function of time. Picosecond time-gated image of drop in scattering cells, spray droplets as a function of let speed and gas pressure, and model calcification samples consisted of calcium carbonate particles of irregular shapes ranging in size from 0. 1 to 1.5 mm affixed to a microscope slide have been measured. Formation produced by an impinging jet will be further monitored using a CCD with 1 kHz framing illuminated with pulsed light. The desired image resolution of the fuel droplets is on the 20 pm scale using early light through a highly scattering medium. A 10(exp -6)m displacement from a jet spray with a flow speed of 100 m/sec introduced by the ns grating pulse used in the imaging is negligible. Early ballistic/snake light imaging offers nondestructive and noninvasive method to observe the spatial distribution of hidden objects inside a highly scattering environment for space, biomedical, and materials applications. In this paper, the techniques we will present are time-resolved K-F transillumination imaging and time-gated scattered light imaging. With a large dynamic range and high resolution, time-gated early light imaging has the potential for improving rocket/aircraft design by determining jets shape and particle sizes. Refinements to these techniques may enable drop size measurements in the highly scattering, optically dense region of multi-element rocket injectors. These types of measurements should greatly enhance the design of stable, and higher performing rocket engines.

Galland, Pierre A.↗