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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental Data

Abstract Surface segregation, whereby the surface composition of an alloy differs systematically from the bulk, has historically been hard to study, because it requires experimental and modeling methods that span alloy composition space. In this work, we study surface segregation in catalytically relevant noble and platinum‐group metal alloys with a focus on three ternary systems: AgAuCu, AuCuPd, and CuPdPt. We develop a data set of 2478 fcc slabs with those compositions including all three low‐index crystallographic orientations relaxed with Density Functional Theory using the PBEsol functional with D3 dispersion corrections. We fine‐tune a machine learning model on this data and use the model in a series of 1800 Monte Carlo simulations spanning ternary composition space for each surface orientation and ternary chemical system. The results of these simulations are validated against prior experimental surface segregation data collected using composition spread alloy films for AgAuCu and AuCuPd. Our findings reveal that simulations conducted using the (110) orientation most closely match experimentally observed surface segregation trends, and while predicted trends qualitatively match observation, biases in the PBEsol functional limit numeric accuracy. This study advances understanding of surface segregation and the utility of computational studies and highlights the need for further improvements in simulation accuracy.

Chemistry↗
DOE OSTI2025

Validating corrosion models: A comparison of governing equations

Experimental validation of Finite Element Method (FEM) models varying electrochemical governing equations, inclusion of chemical reactions, and time on the resultant damage profile for two galvanic couples is explored. Two anode materials (Magnesium AZ31 and Carbon Steel) in contact with a cathode (Stainless Steel 304 L) were modeled in/exposed to NaCl (1 and 0.1 M respectively for the anode materials) for up to one week. The physics approach, inclusion of chemical reactions, and the boundary conditions required to accurately represent the damage profile in FEM models depended on the galvanic couple materials and, ultimately, the corrosion rate. For high rates of corrosion (i.e., magnesium anode), the Nernst-Planck equation with Electroneutrality was sufficient to describe the damage, while, for low rates of corrosion (i.e., carbon steel anode), the Laplace equation was sufficient. In all cases, the most complete governing equation (Nernst-Planck-Poisson Equation) was not necessary to accurately describe the damage. Precipitation reactions in solution also played a critical role in the predicted damage profile, especially for high corrosion rate systems. Finally, for short time periods (< 6 h), the choice of governing equations does not significantly influence damage profile results. Overall, the choice of physics to reduce error in simulations relies on the boundary conditions, geometry, conductivity of the solution, electrochemical potential differences, and time of exposure. The above results are discussed with regard to accuracy and computational savings.

Carbon steel↗
DOE OSTI2026

Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore

Large and structurally flexible chromophores pose challenges for in silico modeling of photodeactivation due to the many vibrational modes that can funnel the system toward energy degeneracy. In this work, we examine how the multiple degrees of freedom in biliverdin, a prototypical tetrapyrrolic chromophore, cooperate to drive access to the S 1 /S 0 intersection seam in vacuo. We begin by mapping the ground-state potential energy surface to identify representative biliverdin conformers relevant to photoexcitation. We then use a CASSCF-based framework to map the excited-state landscape and characterize the intersection seam, identifying distinct conical-intersection types. Finally, we employ ab initio multiple spawning to resolve the dynamical pathways by which the system accesses these regions. DFT potential-energy and free-energy mappings indicate that, although several conformers are relevant, the “locked-helix” ZsZsZs conformer predominates in the ground state. The intersection seam comprises numerous geometrically distinct regions characterized by varying degrees and combinations of dihedral torsion, pyramidalization, and bond-length alternation. Yet only select regions lie within energetic reach, and moderate barriers separate them from the S 1 minimum. Nonadiabatic dynamics combined with multivariate analyses show that, despite extensive mode coupling during deactivation that guides the system toward multiple regions of the seam, a single dihedral torsion, together with bond-length alternation, predominantly drives energy degeneracy. This work offers new insight into biliverdin’s intrinsic photochemical response and underscores a general feature of flexible chromophores: many modes may participate during photorelaxation, but only a limited subset ultimately dictates seam accessibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Is the local supercluster a physical association

A quantitative measure of the degree of concentration of a sample of galaxies toward any great circle is described and applied to the Shapley-Ames and de Vaucouleurs catalogs of bright galaxies as well as to computer-simulated catalogs of galaxies. It is found that the observed distribution can be explained as the combined result of obscuration by our Galaxy, purely local clustering on angular scales of less than about 10 deg, and our proximity to a rather large and populous cluster, the Virgo cluster. In order for this interpretation to be correct, the Virgo cluster must have a mean angular radius of the order of or greater than 15 deg. This interpretation is supported by recent measurements which do not indicate any large inhomogeneities in the motions of nearby galaxy clusters and which show that the mean recessional velocity of the Virgo cluster is consistent with a uniform Hubble expansion. If the present interpretation is correct, it may be possible to determine the Hubble constant directly from measurements of individual distance indicators (such as H II regions and the brightest stars) with distance moduli less than about 32.

Bahcall, J. N.↗
NASA NTRS1990

Demo of three ways to use a computer to assist in lab

The objective is to help the slow learner and students with a language problem, or to challenge the advanced student. Technology has advanced to the point where images generated on a computer can easily be recorded on a VCR and used as a video tutorial. This transfer can be as simple as pointing a video camera at the screen and recording the image. For more clarity and professional results, a board may be inserted into a computer which will convert the signals directly to the TV standard. Using a computer program that generates movies one can animate various principles which would normally be impossible to show or would require time-lapse photography. For example, you might show the change in shape of grains as a piece of metal is cold worked and then show the recrystallization and grain growth as heat is applied. More imaginative titles and graphics are also possible using this technique. Remedial help may also be offered via computer to those who find a specific concept difficult. A printout of specific data, details of the theory or equipment set-up can be offered. Programs are now available that will help as well as test the student in specific areas so that a Keller type approach can be used with each student to insure each knows the subject before going on to the next topic. A computer can serve as an information source and contain the microstructures, physical data and availability of each material tested in the lab. With this source present unknowns can be evaluated and various tests simulated to create a simple or complex case study lab assignment.

Neville, J. P.↗
NASA NTRS1989

Computational Fluid Dynamics Program at NASA Ames Research Center

The Computational Fluid Dynamics (CFD) Program at NASA Ames Research Center is reviewed and discussed. The technical elements of the CFD Program are listed and briefly discussed. These elements include algorithm research, research and pilot code development, scientific visualization, advanced surface representation, volume grid generation, and numerical optimization. Next, the discipline of CFD is briefly discussed and related to other areas of research at NASA Ames including experimental fluid dynamics, computer science research, computational chemistry, and numerical aerodynamic simulation. These areas combine with CFD to form a larger area of research, which might collectively be called computational technology. The ultimate goal of computational technology research at NASA Ames is to increase the physical understanding of the world in which we live, solve problems of national importance, and increase the technical capabilities of the aerospace community. Next, the major programs at NASA Ames that either use CFD technology or perform research in CFD are listed and discussed. Briefly, this list includes turbulent/transition physics and modeling, high-speed real gas flows, interdisciplinary research, turbomachinery demonstration computations, complete aircraft aerodynamics, rotorcraft applications, powered lift flows, high alpha flows, multiple body aerodynamics, and incompressible flow applications. Some of the individual problems actively being worked in each of these areas is listed to help define the breadth or extent of CFD involvement in each of these major programs. State-of-the-art examples of various CFD applications are presented to highlight most of these areas. The main emphasis of this portion of the presentation is on examples which will not otherwise be treated at this conference by the individual presentations. Finally, a list of principal current limitations and expected future directions is given.

Holst, Terry L.↗
NASA NTRS1993

Particle bed reactor modeling

The topics are presented in viewgraph form and include the following: particle bed reactor (PBR) core cross section; PBR bleed cycle; fuel and moderator flow paths; PBR modeling requirements; characteristics of PBR and nuclear thermal propulsion (NTP) modeling; challenges for PBR and NTP modeling; thermal hydraulic computer codes; capabilities for PBR/reactor application; thermal/hydralic codes; limitations; physical correlations; comparison of predicted friction factor and experimental data; frit pressure drop testing; cold frit mask factor; decay heat flow rate; startup transient simulation; and philosophy of systems modeling.

Sapyta, Joe↗
NASA NTRS2000

Shape-dependent control of cell growth, differentiation, and apoptosis: switching between attractors in cell regulatory networks

Development of characteristic tissue patterns requires that individual cells be switched locally between different phenotypes or "fates;" while one cell may proliferate, its neighbors may differentiate or die. Recent studies have revealed that local switching between these different gene programs is controlled through interplay between soluble growth factors, insoluble extracellular matrix molecules, and mechanical forces which produce cell shape distortion. Although the precise molecular basis remains unknown, shape-dependent control of cell growth and function appears to be mediated by tension-dependent changes in the actin cytoskeleton. However, the question remains: how can a generalized physical stimulus, such as cell distortion, activate the same set of genes and signaling proteins that are triggered by molecules which bind to specific cell surface receptors. In this article, we use computer simulations based on dynamic Boolean networks to show that the different cell fates that a particular cell can exhibit may represent a preprogrammed set of common end programs or "attractors" which self-organize within the cell's regulatory networks. In this type of dynamic network model of information processing, generalized stimuli (e.g., mechanical forces) and specific molecular cues elicit signals which follow different trajectories, but eventually converge onto one of a small set of common end programs (growth, quiescence, differentiation, apoptosis, etc.). In other words, if cells use this type of information processing system, then control of cell function would involve selection of preexisting (latent) behavioral modes of the cell, rather than instruction by specific binding molecules. Importantly, the results of the computer simulation closely mimic experimental data obtained with living endothelial cells. The major implication of this finding is that current methods used for analysis of cell function that rely on characterization of linear signaling pathways or clusters of genes with common activity profiles may overlook the most critical features of cellular information processing which normally determine how signal specificity is established and maintained in living cells. Copyright 2000 Academic Press.

Review↗
NASA NTRS2011

Photogrammetric Characterization of a Brownout Cloud

Brownout is a dangerous problem for rotorcraft operating in arid and dusty environments such as the current operating theaters in Iraq and Afghanistan. Although the interest in brownout has increased in the past decade, the fundamental physics that govern the shape and size of the cloud are not yet well understood. Many computational and scaled experimental studies have been performed in an attempt to further this understanding and to simulate and predict the brownout cloud formation. However, the phenomenon significantly lacks experimental data, particularly at full-scale, which is needed to help validate the brownout simulations being performed. In an effort to increase the data set needed for this validation, tests were performed at the US Army Yuma Proving Ground using photogrammetry to obtain brownout cloud data of an EH-60L Black Hawk. Particle testing was performed on a sample of sand from the landing zone to gain more understanding on the nature of the soil. The photogrammetry technique applied to obtaining data on the formation and evolution of a brownout cloud was verified in an earlier study. The data for a landing approach was examined in greater detail and enabled velocity components of points on the cloud to be determined, as well as the dimensions of structures within the cloud.

Tanner, Philip E.↗
NASA NTRSDate not supplied

Low-cost Quantification of Fluid Flow Parameter Sensitivity using Reduced-order Modeling

Uncertainty quantification of computational fluid dynamics (CFD) simulations is a complicated procedure which still relies in many cases on engineering judgment and factors of safety. This is in part because the computational cost of measuring the simulation's sensitivity to all meaningful parameters (e.g., body surface roughness) and hyperparameters (e.g., subiteration convergence criterion) is intractable for even a single simulation. Reduced-order modeling dramatically lowers this computational cost of simulating fluid flows, but usually only where similar data is already available. In this work, fluid reduced-order models are utilized to quantify a flow's sensitivity to certain physical parameters for the purposes of improved uncertainty quantification. Characteristic observability and sensitivity are both explored. The resulting sensitivity quantifications enable more informed CFD frameworks and more rigorous uncertainty bounds on the resulting data.

uncertainty quantification↗
NASA NTRSDate not supplied

Low-cost Quantification of Fluid Flow Parameter Sensitivity using Reduced-order Modeling

Uncertainty quantification of computational fluid dynamics (CFD) simulations is a complicated procedure which still relies in many cases on engineering judgment and factors of safety. This is in part because the computational cost of measuring the simulation's sensitivity to all meaningful parameters (e.g., body surface roughness) and hyperparameters (e.g., subiteration convergence criterion) is intractable for even a single simulation. Reduced-order modeling dramatically lowers this computational cost of simulating fluid flows, but usually only where similar data is already available. In this work, fluid reduced-order models are utilized to quantify a flow's sensitivity to certain physical parameters for the purposes of improved uncertainty quantification. Characteristic observability and sensitivity are both explored. The resulting sensitivity quantifications enable more informed CFD frameworks and more rigorous uncertainty bounds on the resulting data.

uncertainty quantification↗
NASA NTRS2024

A Computationally Efficient Algorithm for Sampling the Rudd Differential Cross Section

Monte Carlo radiation transport codes such as RITRACKS or Geant4 are used to simulate the interaction of ions with matter. These codes rely on sampling algorithms to determine interactions and various physical properties of particles involved in the simulations. It is crucial to develop efficient sampling algorithms since Monte Carlo radiation transport simulations can be time consuming. This work presents an efficient sampling algorithm to determine the energy of secondary electrons following ion-water interactions. The applicability and intended use of the algorithm are discussed in detail, and it is shown that the new algorithm is up to 6X10 4 times faster than the method currently used in Geant4-DNA.

Floriane Poignant↗
DOE OSTI2025

An open-source hybrid unstructured mesh - CAD fusion multiphysics analysis workflow in SALAMANDER

Plasma facing components in fusion devices will endure extreme neutron and heat fluxes. To facilitate their design using simulation tools, the open-source Fusion Module, Fusion ENergy Integrated multiphys-X (FENIX) framework is being developed to model these components with a high-fidelity multi-physics multi-dimensional approach. It can iteratively resolve couplings between all the physics at play, from neutron radiation, to thermomechanics, to near-wall plasma dynamics. This framework is based on the Multiphysics Object Oriented Simulation Environment (MOOSE), which is developed by a collaboration of US National Laboratories since 2008, for advanced nuclear, geomechanics simulations and other applications. FENIX couples numerous simulation tools, including OpenMC, the Tritium Migration Analysis Program v8, the NekRS CFD software, and most MOOSE modules. For the coupling of radiation transport and other physics, FENIX supports a hybrid workflow between Computer Assisted Design (CAD) and unstructured mesh geometries. The CAD can be generated from skinning the unstructured mesh, to enable a coarse geometry for efficient particle transport, but still resolving the local material compositions and temperature gradients. Neutron transport is performed using DAGMC on the CAD, and Cardinal, integrated in FENIX, maps tallied quantities, such as the heat deposition or the tritium generation rates, from a tally volumetric mesh to the other physics’ unstructured mesh. This coupling was exercised on a simplified tokamak geometry, coupling neutron transport with the heat conduction equation, and on a monoblock divertor problem, coupling additionally with tritium migration. Mesh convergence studies highlight the importance of the mapping conservativeness. Coupling with thermo-mechanics is further enabled by the generalization of the approach to moving meshes. The presentation will include these coupled analysis as well as an update on status of the FENIX framework.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRSDate not supplied

Multiphase Computational Fluid Dynamics Simulation of Ignition Overpressure and Plume-Water Interaction in the SLS Scale Model Acoustics Test

The solid rocket boosters (SRBs) on the Space Launch System (SLS) generate powerful ignition overpressure (IOP) waves that can potentially damage the vehicle and surrounding ground structures. Based on historical Shuttle experience, the IOP will be mitigated by utilizing an IOP/Sound Suppression (SS) water system which sprays water in and around the SRB and RS-25 engine plumes. However, the complex multiphase physics of the resulting plume-water interaction can lead to undesirable effects, such as high velocity water spray onto the engine nozzles and SRB nozzle side loads. Prior to launch, insight into this environment can be achieved through scale model testing and predictive computational fluid dynamics (CFD) modeling. The Scale Model Acoustic Test (SMAT) was conducted at Marshall Space Flight Center to provide the data necessary to develop the SLS liftoff acoustic environments by using a 5% scale SLS vehicle, fully integrated with a scaled IOP/SS water system, mobile launcher (ML), and tower. NASA engineers have put forth significant effort in validating the Loci/CHEM-Real Fluids multiphase CFD solver on a wet hold down test from the SMAT series. In this paper, the IOP acoustics and plume-water interactions predicted by the CFD model are compared and validated against the experiment, enabling relatively inexpensive, rapid turnaround for multiphase launch environment analyses to support future flights and design evolutions of SLS and other launch vehicles.

John E. Soto↗
NASA NTRS1991

Implementation of a three degree of freedom, motor/brake hybrid force output device for virtual environment control tasks

The advent of high resolution, physical model based computer graphics has left a gap in the design of input/output technology appropriate for interacting with such complex virtual world models. Since virtual worlds consist of physical models, it is appropriate to output the inherent force information necessary for the simulation to the user. The detailed design, construction, and control of a three degree freedom force output joystick will be presented. A novel kinematic design allows all three axes to be uncoupled, so that the system inertia matrix is diagonal. The two planar axes are actuated through an offset gimbal, and the third through a sleeved cable. To compensate for friction and inertia effects, this transmission is controlled by a force feedforward and a closed force feedback proportional loop. Workspace volume is a cone of 512 cubic inches, and the device bandwidth is maximized at 60 Hz for the two planar and 30 Hz for the third axis. Each axis is controlled by a motor/proportional magnetic particle brake combination fixed to the base. The innovative use of motors and brakes allows objects with high resistive torque requirements to be simulated without the stability and related safety issues involved with high torque, energy storing motors alone. Position, velocity, and applied endpoint force are sensed directly. Different control strategies are discussed and implemented, with an emphasis on how virtual environment force information, generated by the MIT Media Lab Computer Graphics and Animation Group BOLIO system, is transmitted to the device controller. The design constraints for a kinesthetic force feedback device can be summarized as: How can the symbiosis between the sense of presence in the virtual environment be maximized without compromising the interaction task under the constraints of the mechanical device limitations? Research in this field will yield insights to the optimal human sensory feedback mix for a wide spectrum of control and interaction problems. A flexible research tool that is designed as an easily reproducible product prototype has been constructed to explore the variety of possible force interaction.

Russo, Massimo↗
NASA NTRS1998

A Simulation of Biological Prosesses in the Equatorial Pacific Warm Pool at 165 deg E

A nine-year simulation (1984-1992) of biological processes in the equatorial Pacific Warm Pool is presented. A modified version of the 4-component (phytoplankton, zooplankton, nitrate and ammonium) ecosystem model by McClain et al. (1996) is used. Modifications include use of a spectral model for computation of PAR and inclusion of fecal pellet remineralization and ammonium nitrification. The physical parameters (horizontal and vertical velocities and temperature) required by the ecosystem model were derived from an improved version of the Gent and Cane (1990) ocean general circulation model (Murtugudde and Busalacchi, 1997). Surface downwelling spectral irradiance was estimated using the clear-sky models of Frouin et al. (1989) and Gregg and Carder (1990) and cloud cover information from the International Satellite Cloud Climatology Project (ISCCP). The simulations indicate considerable variability on interannual time scales in all four ecosystem components. In particular, surface chlorophyll concentrations varied by an order of magnitude with maximum values exceeding 0.30 mg/cu m in 1988, 1989, and 1990, and pronounced minimums during 1987 and 1992. The deep chlorophyll maximum ranged between 75 and 125 meters with values occasionally exceeding 0.40 mg/cu m. With the exception of the last half of 1988, surface nitrate was always near depletion. Ammonium exhibited a subsurface maximum just below the DCM with concentrations as high as 0.5 mg-atN/cu m . Total integrated annual primary production varied between 40 and 250 gC/sq m/yr with an annual average of 140 gC/sq m/yr. Finally, the model is used to estimate the mean irradiance at the base of the mixed layer, i.e., the penetration irradiance, which was 18 Watts/sq m over the nine year period. The average mixed layer depth was 42 m.

McClain, Charles R.↗
NASA NTRS2001

A Study of Heavy Precipitation Events in Taiwan During 10-13 August, 1994: Mesoscale Model Simulations - Part 2

Several heavy precipitation episodes occurred over Taiwan from August 10 to 13, 1994. Precipitation patterns and characteristics are quite different between the precipitation events that occurred from August 10 and I I and from August 12 and 13. In Part I (Chen et al. 2001), the environmental situation and precipitation characteristics are analyzed using the EC/TOGA data, ground-based radar data, surface rainfall patterns, surface wind data, and upper air soundings. In this study (Part II), the Penn State/NCAR Mesoscale Model (MM5) is used to study the precipitation characteristics of these heavy precipitation events. Various physical processes (schemes) developed at NASA Goddard Space Flight Center (i.e., cloud microphysics scheme, radiative transfer model, and land-soil-vegetation surface model) have recently implemented into the MM5. These physical packages are described in the paper, Two way interactive nested grids are used with horizontal resolutions of 45, 15 and 5 km. The model results indicated that Cloud physics, land surface and radiation processes generally do not change the location (horizontal distribution) of heavy precipitation. The Goddard 3-class ice scheme produced more rainfall than the 2-class scheme. The Goddard multi-broad-band radiative transfer model reduced precipitation compared to a one-broad band (emissivity) radiation model. The Goddard land-soil-vegetation surface model also reduce the rainfall compared to a simple surface model in which the surface temperature is computed from a Surface energy budget following the "force-re store" method. However, model runs including all Goddard physical processes enhanced precipitation significantly for both cases. The results from these runs are in better agreement with observations. Despite improved simulations using different physical schemes, there are still some deficiencies in the model simulations. Some potential problems are discussed. Sensitivity tests (removing either terrain or radiative processes) are performed to identify the physical processes that determine the precipitation patterns and characteristics for heavy rainfall events. These sensitivity tests indicated that terrain can play a major role in determining the exact location for both precipitation events. The terrain can also play a major role in determining the intensity of precipitation for both events. However, it has a large impact on one event but a smaller one on the other. The radiative processes are also important for determining, the precipitation patterns for one case but. not the other. The radiative processes can also effect the total rainfall for both cases to different extents.

Tao, Wei Kuo↗