Search NASA⌕ Search

SEARCH · Search NASA

Results for “Computer interfaces”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Exploiting Kubernetes to Simplify the Deployment and Management of the Multi-purpose CMS Pilot Job Factory

GlideinWMS, a widely utilized workload management system in high-energy physics (HEP) research, serves as the backbone for efficient job provisioning across distributed computing resources. It is utilized by various experiments and organizations, including CMS, OSG, Dune, and FIFE, to create HTCondor pools as large as 600k cores. In particular, a shared factory service historically deployed at UCSD has been configured to interface with more than 500 routes to compute clusters. As part of our team’s initiative to modernize infrastructure and enhance scalability, we undertook the migration of the GlideinWMS factory service into the Kubernetes environment. Leveraging the flexibility and orchestration capabilities of Kubernetes, we successfully deployed the factory service within the OSG Tiger Kubernetes cluster. The major benefits Kubernetes gives us is it streamlines the management and monitoring of the factory infrastructure, and improves fault tolerance through its resilient deployment strategies. Through this case study, we aim to share insights, challenges, and best practices encountered during the migration process. Our experience underscores the benefits of embracing containerization and Kubernetes orchestration for HEP computing infrastructure, paving the way for scalability and resilience in distributed computing environments.

Dost, Jeffrey Michael [UC, San Diego (main)]↗
DOE OSTI2018

Microscopic Behaviors of Tri-n-Butyl Phosphate, n-Dodecane and Their Mixtures at Air/Liquid and Liquid/Liquid Interfaces: An AMBER Polarizable Force Field Study

In solvent extraction processes for recovering metal ions from used nuclear fuel, as well as other industrial applications, a better understanding of the metal complex phase transfer phenomenon would greatly aid ligand design and process optimization. We have approached this challenge by utilizing classical molecular dynamics simulations technique to gain visual appreciation of the vapor/liquid and liquid/liquid interface between tri-n-butyl phosphate (TBP) and n-dodecane with air and water. In this study, we successfully reparameterized polarizable force fields for TBP and n-dodecane that accurately reproduced several of their thermophysical properties such as: density, heat of vaporization, and dipole moment. Our models were able to predict the surface and interfacial tension of different systems when compared to experimental results also performed by us. Through this study, we gained numerous atomistic understanding of the behaviors of TBP and n-dodecane at the interface against air and water, useful in further computational studies of such systems. Lastly, our studies indicate that the initial configuration of a simulation may have a large effect on the final result.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Decoupled dynamic analysis of combined systems by iterative determination of interface accelerations

A dynamic analysis technique is presented that can be used to determine the response of a discrete model of a large linear structural system composed of multiple substructures. The technique circumvents the costly computation of the modal characteristics of the combined system. This is accomplished by relying on a predictor-corrector scheme to converge iteratively to the interface accelerations of the combined system, while the equations of motions of the individual structures are integrated separately. In this regard, the temporal slopes of the interface accelerations (jerks) are computed at each time point of integration to predict the interface accelerations at the next time point. The proposed technique is exemplified by conducting a Space Shuttle landing loads analysis; the obtained numerical data demonstrate its reliability and efficiency.

Spanos, P. D.↗
DOE OSTI2023

Implementation of a High-Fidelity Interface Resolving Method in Nek5000

The development and utilization of computational fluid dynamics (CFD) models for large, high-temperature electric melters in the Waste Treatment and Immobilization Plant (WTP) in eastern Washington State have proven to be valuable for various purposes. These models allow for a better understanding of the physio-chemical processes occurring within the melter vessels and can contribute to improving operational efficiency, throughput, and addressing operational issues related to vitrification. The CFD models employed for these melter vessels incorporate multiphase fluid flow and heat transfer simulations in different regions, including the plenum, cold cap, and molten glass regions. As the tank waste and glass formers are introduced into the melter, a reacting batch layer known as the cold cap forms on top of the molten glass. To enhance the melt rate, forced convection bubblers located at the bottom of the melters generate convection currents that help homogenize the molten glass and provide heat to the cold cap. As the bubbles rise through the highly viscous glass, they adopt a spherical-cap shape [1]. Meanwhile, the conversion of the batch to glass generates significant amounts of gases (such as water vapor, carbon dioxide, sulfur dioxide, and NOx) due to thermal decomposition [2]. These gases become trapped between the cold cap and molten glass, forming a foam layer [3]. For modeling multiphase flow in CFD and heat transfer simulations of waste glass melters at different scales, efforts are underway to augment the capabilities of the Nek5000 [4] and NekRS [5] open-source codes [6]. Nek5000/NekRS is a scalable and efficient spectral element code that has been successfully applied to a wide range of fluid dynamics problems. By leveraging the Nek5000/NekRS software, it becomes possible to model the melter systems more affordably and with lower computational requirements compared to currently utilized commercial CFD software. The specific objectives of this ongoing effort include: 1. Implementation of a level set method in Nek5000/NekRS: The level set method is a numerical technique commonly employed in CFD simulations to track and represent the interface between different phases or materials accurately. By incorporating this method into Nek5000/NekRS, the ability to simulate multiphase flows in waste glass melters at a high level of fidelity can be achieved. 2. Demonstration of capability for air bubbling through molten glass: As part of the development process, a specific case of air bubbling through molten glass will be simulated using the augmented Nek5000/NekRS code. This demonstration aims to showcase the ability of the software to accurately capture and analyze the complex phenomena involved in the multiphase flow within waste glass melters. By achieving these objectives, the improved Nek5000/NekRS code will offer a powerful computational tool for simulating and analyzing waste glass melter systems, enabling better understanding, optimization, and troubleshooting of these vitrification processes. The ability to accurately model and simulate multiphase flows has broad relevance across many industries and scientific domains, and the improved functionality can contribute to advancements in various fields beyond waste glass melter simulations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1979

Space Shuttle communications RF switch matrix

The Shuttle Orbiter communications equipment includes phase modulation (PM) and frequency modulation (FM) channels. The PM section has the capability of routing high levels of energy (175 W) from any one of four transmitters to any one of four antennas, mutually exclusive. The FM channel uses a maximum of 15-W power routed from either of two transmitters to one of two antennas, mutually exclusive. The paper describes the design and the theory of a logic-controlled RF switch matrix devised for the purposes cited. Both PM and FM channels are computer-controlled with manual overrides. The logic interface is realized with CMOS logic for low power consumption and high noise immunity. The interior of the switch matrix is maintained at a pressure of 15 psi (90% nitrogen, 10% helium) by an electron beam-welded encapsulation. The computational results confirm the viability of the RF switch matrix concept.

Winch, R.↗
DOE OSTI2021

Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments.

Silicon (Si) is broadly used in electrochemical and photoelectrochemical devices, where the capacitive and Faradaic reactions at the Si/water interfaces are critical for signal transduction or noise generation. However, probing the electrified Si/water interface at the microscopic level remains a challenging task. Here we focus on hydrogenated Si surfaces in contact with water, relevant to transient electronics and photoelectrochemical modulation of biological cells and tissues. We show that by carrying out first principles molecular dynamics simulations of the Si(100)/water interface in the presence of an electric field we can realistically correlate the computed flat-band potential and tunneling current images at the interface with experimentally measured capacitive and Faradaic currents. Specifically, we validate our simulations in the presence of bias by performing pulsed chronoamperometry measurements on Si wafers in solution. Consistent with prior experiments, our measurements and simulations indicate the presence of voltage-dependent capacitive currents at the interface. We also find that Faradaic currents are weakly dependent on the applied bias, which we relate to surface defects present in newly prepared samples.

Ye, Zifan↗
NASA NTRS1989

Grid generation and inviscid flow computation about aircraft geometries

Grid generation and Euler flow about fighter aircraft are described. A fighter aircraft geometry is specified by an area ruled fuselage with an internal duct, cranked delta wing or strake/wing combinations, canard and/or horizontal tail surfaces, and vertical tail surfaces. The initial step before grid generation and flow computation is the determination of a suitable grid topology. The external grid topology that has been applied is called a dual-block topology which is a patched C (exp 1) continuous multiple-block system where inner blocks cover the highly-swept part of a cranked wing or strake, rearward inner-part of the wing, and tail components. Outer-blocks cover the remainder of the fuselage, outer-part of the wing, canards and extend to the far field boundaries. The grid generation is based on transfinite interpolation with Lagrangian blending functions. This procedure has been applied to the Langley experimental fighter configuration and a modified F-18 configuration. Supersonic flow between Mach 1.3 and 2.5 and angles of attack between 0 degrees and 10 degrees have been computed with associated Euler solvers based on the finite-volume approach. When coupling geometric details such as boundary layer diverter regions, duct regions with inlets and outlets, or slots with the general external grid, imposing C (exp 1) continuity can be extremely tedious. The approach taken here is to patch blocks together at common interfaces where there is no grid continuity, but enforce conservation in the finite-volume solution. The key to this technique is how to obtain the information required for a conservative interface. The Ramshaw technique which automates the computation of proportional areas of two overlapping grids on a planar surface and is suitable for coding was used. Researchers generated internal duct grids for the Langley experimental fighter configuration independent of the external grid topology, with a conservative interface at the inlet and outlet.

Smith, Robert E.↗
NASA NTRS1987

The feasibility of using TAE as the UIL for the space station and for other internal NASA tasks and projects

This description of the Transportable Applications Executive (TAE) is intended to serve to test the feasibility of its use as the Space Station User Interface Language (SSUIL). TAE was developed by the Space Data and Computing Division, Space and Earth Sciences Directorate of NASA/GSFC, and by Century Computing, Inc. in 1980. TAE is an executive program which ties a system of application programs into a single easily operated whole and supports users' operations of programs through a consistent friendly and flexible interactive user interface. TAE also supplies the interface between the user and the various application programs in a particular computer system. It appears to be an effective user interface for infrequent as well as for expert users.

Gill, Esther Naomi↗
NASA NTRS2005

Automated Counting of Particles To Quantify Cleanliness

A machine vision system, similar to systems used in microbiological laboratories to count cultured microbes, has been proposed for quantifying the cleanliness of nominally precisely cleaned hardware by counting residual contaminant particles. The system would include a microscope equipped with an electronic camera and circuitry to digitize the camera output, a personal computer programmed with machine-vision and interface software, and digital storage media. A filter pad, through which had been aspirated solvent from rinsing the hardware in question, would be placed on the microscope stage. A high-resolution image of the filter pad would be recorded. The computer would analyze the image and present a histogram of sizes of particles on the filter. On the basis of the histogram and a measure of the desired level of cleanliness, the hardware would be accepted or rejected. If the hardware were accepted, the image would be saved, along with other information, as a quality record. If the hardware were rejected, the histogram and ancillary information would be recorded for analysis of trends. The software would perceive particles that are too large or too numerous to meet a specified particle-distribution profile. Anomalous particles or fibrous material would be flagged for inspection.

Rhode, James↗
DOE OSTI2020

Multi-material hydrodynamics with algebraic sharp interface capturing

A finite volume method for Eulerian multi-material hydrodynamics with sharp interface capturing is presented here. The pressure-temperature non-equilibrium multi-material system with finite-rate pressure relaxation in mixed-cells is considered here. This pressure closure facilitates material-property-dependent pressure relaxation, rather than instantaneous pressure equilibration, which in turn allows the use of unsplit high-order time-integrators. A modified tangent of hyperbola for interface capturing (THINC) method is used to reconstruct multi-material (> 2) interfaces, on three-dimensional unstructured meshes. A simple modification which extends the THINC reconstruction to interfaces between more than two materials is proposed. It is demonstrated that the modified THINC can capture multi-material interfaces within 2–4 tetrahedral cells. Since no geometric reconstructions are required by the THINC method, the presented multi-material method is algorithmically simple, and computationally efficient. Consistent reconstructions of conserved quantities at material interfaces ensure that conservation and closure laws are satisfied at the discrete level. Through a suite of test problems solved on unstructured meshes, it is demonstrated that the presented method is a promising candidate for accurate and efficient multi-material hydrodynamics computations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Phase field simulation of martensitic transformation in pre-strained nanocomposite shape memory alloys

We show in this paper how strain engineering alters the fundamental characteristic of a martensitic transformation (MT) and gives it a new set of properties including large quasi-linear elastic strain response with nearly vanishing hysteresis and low elastic modulus. The work is motivated and inspired by a recent experimental study on elastic and inelastic (transformation) strain matching in a pre-strained nano-composite with Nb nanowires embedded in a NiTi shape memory alloy matrix. In particular, we demonstrate by computer simulation that dislocations at Nb/NiTi interfaces produced by the pre-straining are responsible for the unprecedented properties. Microstructural evolution captured in the simulations reveals that local stress fields associated with the dislocations regulate the nucleation and growth of martensite, turning the otherwise sharp, strong first-order transition into a continuous, high-order like transition. The simulations predict that the stress-strain hysteresis and modulus of the composite decrease with increasing amount of pre-strain, which agrees well with the experimental measurement. This study suggests a design strategy by introducing non-uniform stress fields for enhanced properties of shape memory alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Segregation competition and complexion coexistence within a polycrystalline grain boundary network

Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on bicrystal geometries. In this work, we investigate interfacial segregation and subsequent complexion transitions in polycrystalline Cu-Zr alloys using hybrid Monte Carlo/molecular dynamics simulations. No significant change in the grain size or structure is observed upon Zr dopant addition to a pure Cu polycrystal at moderate temperature, where grain boundary segregation is the dominant behavior. Segregation within the boundary network is inhomogeneous, with some boundaries having local concentrations that are an order of magnitude larger than the global value and others having almost no segregation, and changes to physical parameters such as boundary free volume and energy are found to correlate with dopant concentration. Further, another alloy sample is investigated at a higher temperature to probe the occurrence of widespread transitions in interfacial structure, where a significant fraction of the originally ordered boundaries transition to amorphous complexions, demonstrating the coexistence of multiple complexion types, each with their own distribution of boundary chemical composition. Overall, this work highlights that interfacial segregation and complexion structure can be diverse in a polycrystalline network. Here, the findings shown here complement existing computational and experimental studies of individual interfaces and help pave the way for unraveling the complexity of interfacial structure in realistic microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Meshfree methods on manifolds for hydrodynamic flows on curved surfaces: A Generalized Moving Least-Squares (GMLS) approach

We utilize generalized moving least squares (GMLS) to develop meshfree techniques for discretizing hydrodynamic flow problems on manifolds. We use exterior calculus to formulate incompressible hydrodynamic equations in the Stokesian regime and handle the divergence-free constraints via a generalized vector potential. This provides less coordinate-centric descriptions and enables the development of efficient numerical methods and splitting schemes for the fourth-order governing equations in terms of a system of second-order elliptic operators. Using a Hodge decomposition, we develop methods for manifolds having spherical topology. We show the methods exhibit high-order convergence rates for solving hydrodynamic flows on curved surfaces. The methods also provide general high-order approximations for the metric, curvature, and other geometric quantities of the manifold and associated exterior calculus operators. The approaches also can be utilized to develop high-order solvers for other scalar-valued and vector-valued problems on manifolds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Determining Spatial Resolution of Gamma Cameras Using MATLAB

It is important to monitor the spatial resolution of a gamma camera on a weekly basis to acquire medical images with accurate quantitative information. A simple and fast computer program with a graphical user interface to analyze spatial resolution was successfully developed using MATLAB. The results were compared with those obtained from the standard processing system available in our gamma camera. The spatial resolution calculated using MATLAB was 1.24% lower than using the standard processing system. The developed program is cost effective, faster, and provides an easy platform for the physicists and technologists to analyze the spatial resolution based on the image of the line source.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Hole Transfer in Dye-Sensitized Cesium Lead Halide Perovskite Photovoltaics: Effect of Interfacial Bonding

Lead halide perovskites have gained attention as an active material in solid-state dye-sensitized photovoltaics due to their high absorption of visible light and long charge-transport lengths. In perovskite-based dye-sensitized photovoltaic architectures the perovskite material is typically paired with a hole-transport material, such as spiro-OMeTAD, which extracts a hole from the photoexcited perovskite to generate free charge carriers. In this study, we explored two competing charge-transfer pathways at the interface between lead halide perovskite and spiro-OMeTAD: “through-bond” and “through-space”. For the through-bond pathway we use a segment of spiro-OMeTAD that contains methoxy linker groups, which will be referred to as “dye with methoxy linker groups” (DML). For the through-space pathway we use a segment of spiro-OMeTAD with removed linker groups, triphenylamine, which will be referred to as “dye”. Four atomistic models were studied: (I) a periodic cesium lead iodide (CsPbI3) perovskite nanowire (NW) that is paired with the dye molecule, (II) a periodic CsPbI3 perovskite NW paired with the DML molecule where the linker groups form coordination bond to the surface of the nanowire, (III) a CsPbI 3 perovskite thin film (TF) paired with the dye molecule, and (IV) a CsPbI 3 perovskite TF paired with the DML molecule. Charge-transfer dynamics, providing rates of electron/hole relaxation and relaxation pathways, are calculated using reduced density matrix formalism using Redfield theory. Finally, it was found that the terminal surface of the perovskite (Pb–I vs Cs–I) has important implications for energetic alignment at the perovskite–dye interface due to band bending. Finally, computed charge-transfer rates match well with upper and lower bounds of reported experimental results where “fast” picosecond rates correspond to through-bond pathway and “slow” nanosecond rates correspond to through-space.

14 SOLAR ENERGY↗
DOE OSTI2019

Optically oriented attachment of nanoscale metal-semiconductor heterostructures in organic solvents via photonic nanosoldering

As devices approach the single-nanoparticle scale, the rational assembly of nanomaterial heterojunctions remains a persistent challenge. While optical traps can manipulate objects in three dimensions, to date, nanoscale materials have been trapped primarily in aqueous solvents or vacuum. Here, we demonstrate the use of optical traps to manipulate, align, and assemble metal-seeded nanowire building blocks in a range of organic solvents. Anisotropic radiation pressure generates an optical torque that orients each nanowire, and subsequent trapping of aligned nanowires enables deterministic fabrication of arbitrarily long heterostructures of periodically repeating bismuth-nanocrystal/germanium-nanowire junctions. Heat transport calculations, back-focal-plane interferometry, and optical images reveal that the bismuth nanocrystal melts during trapping, facilitating tip-to-tail “nanosoldering” of the germanium nanowires. These bismuth-semiconductor interfaces may be useful for quantum computing or thermoelectric applications. In addition, the ability to trap nanostructures in oxygen- and water-free organic media broadly expands the library of materials available for optical manipulation and single-particle spectroscopy.

42 ENGINEERING↗