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DOE OSTI2023

Two-Phase Turbulent Kinetic Energy Budget Computation in Co-Current Taylor Bubble Flow

Simulation of two-phase flows is relevant for reactor design and safety at normal operation or during accident scenarios. Often, the two-phase flow is in a regime in which slugs are formed or where the flow stratifies. Modeling such situations using standard single-phase Reynolds-averaged Navier-Stokes (RANS) turbulence models fails due to an overestimation of the eddy viscosity at the resolved two-phase interface. To solve this, an ad hoc turbulence damping term has been proposed in the literature that reduces the turbulence production locally at a two-phase interface, analogously to turbulence wall functions. However, this approach must be tailored to the specific setting and does not consider physical contributions such as surface tension or flow topology. Therefore, the problem of two-phase interfacial turbulence must be studied more in-depth. In this work, we consider co-current turbulent Taylor bubble flow using high-fidelity numerical simulation. The Basilisk code is used to simulate a Taylor bubble rising in a vertical pipe. By simulating the bubble in a moving frame of reference, we may study the turbulent kinetic energy (TKE) budgets ahead of the bubble, in its wake, and across the interface. The implementation of the TKE budget computation and the underlying averaging techniques are validated for the single-phase region ahead of the Taylor bubble using reference direct numerical simulation data. The analysis of the TKE budgets in the setting of Taylor bubble flow allows for the study of how turbulence behaves due to the presence of a two-phase interface and, in turn, supports the improvement of two-phase RANS models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

FLIT: A Generic Fortran Library based on Interfaces and Templates

This Fortran code consists of multiple modules with a focus on simplifying array operations, image processing, and numerical computation especially for computational geophysics applications. We intend to use this code to demonstrate the application and usefulness of Fortran interface and templates for generic programming, especially for computational geophysics and seismology applications. The code has several notable features. Firstly, it is based on a modularized structure, where each module contains multiple functions but with a focus of functionality. Secondly, it heavily uses interfaces and templates for improving the genericness and convenience of the resulting code, where a same function interface can enclose a group of functions that perform the same functionality but with inputs/output variables of different data types. Thirdly, it includes a variety of generic functions with an emphasis on array operations, such as rotation, flipping, cropping, padding, fast Fourier transform, Gaussian blurring, interpolation, and so on. We name this package FLIP – a generic Fortran Library based on Interfaces and Templates.

Gao, Kai↗

NASA NTRS1995

Computational System For Rapid CFD Analysis In Engineering

Computational system comprising modular hardware and software sub-systems developed to accelerate and facilitate use of techniques of computational fluid dynamics (CFD) in engineering environment. Addresses integration of all aspects of CFD analysis process, including definition of hardware surfaces, generation of computational grids, CFD flow solution, and postprocessing. Incorporates interfaces for integration of all hardware and software tools needed to perform complete CFD analysis. Includes tools for efficient definition of flow geometry, generation of computational grids, computation of flows on grids, and postprocessing of flow data. System accepts geometric input from any of three basic sources: computer-aided design (CAD), computer-aided engineering (CAE), or definition by user.

Barson, Steven L.↗

NASA NTRS2001

Finite Element Methods for real-time Haptic Feedback of Soft-Tissue Models in Virtual Reality Simulators

We have applied the linear elastic finite element method to compute haptic force feedback and domain deformations of soft tissue models for use in virtual reality simulators. Our results show that, for virtual object models of high-resolution 3D data (>10,000 nodes), haptic real time computations (>500 Hz) are not currently possible using traditional methods. Current research efforts are focused in the following areas: 1) efficient implementation of fully adaptive multi-resolution methods and 2) multi-resolution methods with specialized basis functions to capture the singularity at the haptic interface (point loading). To achieve real time computations, we propose parallel processing of a Jacobi preconditioned conjugate gradient method applied to a reduced system of equations resulting from surface domain decomposition. This can effectively be achieved using reconfigurable computing systems such as field programmable gate arrays (FPGA), thereby providing a flexible solution that allows for new FPGA implementations as improved algorithms become available. The resulting soft tissue simulation system would meet NASA Virtual Glovebox requirements and, at the same time, provide a generalized simulation engine for any immersive environment application, such as biomedical/surgical procedures or interactive scientific applications.

Frank, Andreas O.↗

NASA NTRS1988

Development of a personal-computer-based intelligent tutoring system

A large number of Intelligent Tutoring Systems (ITSs) have been built since they were first proposed in the early 1970's. Research conducted on the use of the best of these systems has demonstrated their effectiveness in tutoring in selected domains. A prototype ITS for tutoring students in the use of CLIPS language: CLIPSIT (CLIPS Intelligent Tutor) was developed. For an ITS to be widely accepted, not only must it be effective, flexible, and very responsive, it must also be capable of functioning on readily available computers. While most ITSs have been developed on powerful workstations, CLIPSIT is designed for use on the IBM PC/XT/AT personal computer family (and their clones). There are many issues to consider when developing an ITS on a personal computer such as the teaching strategy, user interface, knowledge representation, and program design methodology. Based on experiences in developing CLIPSIT, results on how to address some of these issues are reported and approaches are suggested for maintaining a powerful learning environment while delivering robust performance within the speed and memory constraints of the personal computer.

Mueller, Stephen J.↗

NASA NTRSDate not supplied

Scalable Variable Charge Molecular Dynamics Simulations of Metal-Oxide Systems

Interfaces between metals and oxides are an important feature in many technologically relevant materials, e.g., oxidation of metal surfaces, oxide-dispersion strengthened (ODS) alloys, dielectric components, and thermal barrier coatings among others. Experimental studies of such interfaces are challenging since the majority are buried within the bulk, making computational modeling an attractive alternative. Molecular dynamics (MD) simulations operate at the length scales relevant to many interface-mediated mechanisms, but the requisite interatomic potentials for metal-oxide systems require computationally expensive variable charge schemes to account for the disparate bonding types, thus often limiting their effectiveness. Here we introduce several improvements to the charge transfer interatomic potential (CTIP) model which enable greater computational efficiency for large scale MD simulations. Then, using a new CTIP parametrization for the Ni-O system, we demonstrate its capabilities to capture critical atomic scale mechanisms associated with metal-oxide interfaces. Long time scale simulations (>10 ns) are used to investigate high temperature oxidation and oxide precipitation from the melt, and large length scale simulations (> 1 million atoms) are used to study the interaction of dislocations with oxide particles. We have implemented the new CTIP model in the widely used, open-source MD code LAMMPS.

Gabriel Plummer↗

DOE OSTI2024

Integration of scanning probe microscope with high-performance computing: Fixed-policy and reward-driven workflows implementation

The rapid development of computation power and machine learning algorithms has paved the way for automating scientific discovery with a scanning probe microscope (SPM). The key elements toward operationalization of the automated SPM are the interface to enable SPM control from Python codes, availability of high computing power, and development of workflows for scientific discovery. Here, we build a Python interface library that enables controlling an SPM from either a local computer or a remote high-performance computer, which satisfies the high computation power need of machine learning algorithms in autonomous workflows. We further introduce a general platform to abstract the operations of SPM in scientific discovery into fixed-policy or reward-driven workflows. Furthermore, our work provides a full infrastructure to build automated SPM workflows for both routine operations and autonomous scientific discovery with machine learning.

47 OTHER INSTRUMENTATION↗

NASA NTRS1983

A common geometric data-base approach for computer-aided manufacturing of wind-tunnel models and theoretical aerodynamic analysis

A more automated process to produce wind tunnel models using existing facilities is discussed. A process was sought to more rapidly determine the aerodynamic characteristics of advanced aircraft configurations. Such aerodynamic characteristics are determined from theoretical analyses and wind tunnel tests of the configurations. Computers are used to perform the theoretical analyses, and a computer aided manufacturing system is used to fabricate the wind tunnel models. In the past a separate set of input data describing the aircraft geometry had to be generated for each process. This process establishes a common data base by enabling the computer aided manufacturing system to use, via a software interface, the geometric input data generated for the theoretical analysis. Thus, only one set of geometric data needs to be generated. Tests reveal that the process can reduce by several weeks the time needed to produce a wind tunnel model component. In addition, this process increases the similarity of the wind tunnel model to the mathematical model used by the theoretical aerodynamic analysis programs. Specifically, the wind tunnel model can be machined to within 0.008 in. of the original mathematical model. However, the software interface is highly complex and cumbersome to operate, making it unsuitable for routine use. The procurement of an independent computer aided design/computer aided manufacturing system with the capability to support both the theoretical analysis and the manufacturing tasks was recommended.

See, M. J.↗

NASA NTRS1991

Quad-Port Transceivers For A Dual-CRR LAN

Quad-port fiber-optic transceivers demonstrated successfully as physical-layer interface units in WhisperNet - local-area network (LAN) of computers and other devices in communication with each other. Each node of Dual-CRR LAN contains quad-port transceiver serving four pairs of optical fibers. Quad-port transceiver consists of two dual-port transceivers and ancillary equipment in compact package. Transceiver serves as interface between optical fibers and external computing devices. Because of high reliability, availability and "fail-soft" nature, network well suited to military and critical commercial applications.

Wiencko, Joseph A., Jr.↗

NASA NTRS1994

Adaptation of a Control Center Development Environment for Industrial Process Control

In the control center, raw telemetry data is received for storage, display, and analysis. This raw data must be combined and manipulated in various ways by mathematical computations to facilitate analysis, provide diversified fault detection mechanisms, and enhance display readability. A development tool called the Graphical Computation Builder (GCB) has been implemented which provides flight controllers with the capability to implement computations for use in the control center. The GCB provides a language that contains both general programming constructs and language elements specifically tailored for the control center environment. The GCB concept allows staff who are not skilled in computer programming to author and maintain computer programs. The GCB user is isolated from the details of external subsystem interfaces and has access to high-level functions such as matrix operators, trigonometric functions, and unit conversion macros. The GCB provides a high level of feedback during computation development that improves upon the often cryptic errors produced by computer language compilers. An equivalent need can be identified in the industrial data acquisition and process control domain: that of an integrated graphical development tool tailored to the application to hide the operating system, computer language, and data acquisition interface details. The GCB features a modular design which makes it suitable for technology transfer without significant rework. Control center-specific language elements can be replaced by elements specific to industrial process control.

Killough, Ronnie L.↗

NASA NTRS1980

IPAD: Integrated Programs for Aerospace-Vehicle Design

The conference was organized to promote wider awareness of the IPAD program and its coming impact on American industry. The program focuses on technology issues that are critical to computer aided design manufacturing. Included is a description of a representative aerospace design process and its interface with manufacturing, the design of a future IPAD integrated computer aided design system, results to date in developing IPAD products and associated technology, and industry experiences and plans to exploit these products.

Source record↗

NASA NTRS2001

Cellular Spacing Selection During the Directional Solidification of Binary Alloys. A Numerical Approach

The evolution of cellular solid/liquid interfaces from an initially unstable planar front was studied by means of a two-dimensional computer simulation. The developed numerical model makes use of an interface tracking procedure and has the capability to describe the dynamics of the interface morphology based on local changes of the thermodynamic conditions. The fundamental physics of this formulation was validated against experimental microgravity results and the predictions of the analytical linear stability theory. The performed simulations revealed that in certain conditions, based on a competitive growth mechanism, an interface could become unstable to random perturbations of infinitesimal amplitude even at wavelengths smaller than the neutral wavelength, lambda(sub c), predicted by the linear stability theory. Furthermore, two main stages of spacing selection have been identified. In the first stage, at low perturbations amplitude, the selection mechanism is driven by the maximum growth rate of instabilities while in the second stage the selection is influenced by nonlinear phenomena caused by the interactions between the neighboring cells. Comparison of these predictions with other existing theories of pattern formation and experimental results will be discussed.

Catalina, Adrian V.↗

NASA NTRS2016

International Space Station (ISS) Payload Autonomous Operations Past, Present and Future

Draper Laboratorys Timeliner is a scripting and automation system that runs onboard computers in the International Space Station (ISS). Timeliner is fully integrated with ISS and can be used to automate ISS operations tasks. Some of the most challenging aspects of operating a payload in low earth orbit are communication delays, ground equipment failures, and human errors. How does a Payload Developer (PD) know their equipment is operating nominally and collecting science in the most efficient way possible or even powered at any given time? During a ground Loss of Signal (LOS) data outage, PDs have no insight into their experiments state, and benefit greatly from Timeliner scripts executing on ISS to perform telemetry monitoring and commanding operations. This paper will discuss current software designs, and new operational uses for Timeliner. Existing Timeliner capabilities discussed will include: autonomous EXPRESS Rack activation and deactivation; autonomous science data downlinks; Minus Eighty Degree Freezer (MELFI) Dewar autonomous safing; JAXA and ESA module autonomous payload facility safing; as well as many others. New operational concepts discussed will include allowing Timeliner on the payload computer to issue core commands (Thermal, Power, Fire Detection), creation of new ground tools that will monitor the current status of Payload Racks as well as all the messaging from autonomous scripts executing, decreasing approval time for Timeliner bundles, and opening up the Payload MDM Enhanced Processor Integrated Communications Card (EPIC) interface. The EPIC interface could provide a new crew interface for PL Timeliner execution. The new interface could operate on either a Payload Computer System (PCS) or a Station Support Computer (SSC) that is plugged into either the Payload LAN or the Operations LAN which will make communicating to the PL MDM more flexible and greatly increase band width for communication.

Space Mission Automation↗

DOE OSTI2022

Te/CdTe and Al/CdTe Interfacial Energy Band Alignment by Atomistic Modeling

A synergistic approach that incorporates first-principles atomistic modeling with numerical device simulations is used to systematically evaluate the role of heterointerfaces within metal-chalcogenide-based photovoltaic technologies. Two interfaces involving either a tellurium back contact or aluminum back electrode combined with a cadmium telluride absorber layer within cadmium-telluride-based thin-film solar cells are investigated on an atomic scale to determine the mechanisms contributing to variations in device performance. Electronic structures and predicted charge transport behavior with respect to cadmium and tellurium termination of the absorber layer are studied along the polar oriented CdTe{111} facets. The computational methodology reveals a noticeable contrast between the Schottky barrier forming Al/CdTe interface versus the Type I Te/CdTe heterojunction. Greater band bending features are exhibited by the cadmium termination as opposed to the tellurium termination for each interface case. Subsequent device modeling suggests that 3.6% higher photovoltaic conversion efficiency is achievable for the cadmium termination relative to the tellurium termination of the Te/CdTe interface. Based strictly on an idealistic representation, both interface models show the importance of atomic-scale interfacial properties for cadmium telluride solar cell device performance with their bulk properties being validated in comparison to published experimental data. Here, the synergistic approach offers a suitable method to analyze solar cell interfaces through a predictive computational framework for the engineering and optimization of metal-chalcogenide-based thin-film photovoltaic technologies.

Green’s function↗

DOE OSTI2023

Reaction Current Heterogeneity at the Interface between a Lithium Electrode and Polymer/Ceramic Composite Electrolytes

Although lithium metal anodes are expected to increase the energy density of next-generation batteries, dendrite growth during charge remains a major bottleneck preventing widespread implementation. Composite solid electrolytes with ceramic particles embedded in a polymer matrix have the potential to prevent dendrites owing to the higher mechanical stiffness while also possessing the flexibility to maintain contact with the electrode. However, microscopically, the different mechanical and electrochemical properties of the polymer and ceramic domains can cause inhomogeneous charge transfer at the Li/electrolyte interface, which can lead to nonuniform Li deposition and propagation of dendrites. Here, we computationally examine the coupled electrochemical, transport, and mechanical processes at the interface to determine the propensity for dendrite formation and possible approaches to mitigate this issue. Predictions of two possible microstructures at the interface, namely, (i) where both the polymer and ceramic come in contact with Li metal and (ii) when only the polymer comes in contact with Li metal, suggest that the former has a greater tendency for nonuniform plating. In addition, predictions suggest that minimizing the interfacial resistance between polymers and ceramics and incorporating interlayers between the electrode and electrolyte help mitigate current heterogeneity. In conclusion, these predictions provide guidance for experimental approaches to prevent dendrites in composite electrolytes.

25 ENERGY STORAGE↗

NASA NTRS2020

Integrated Silicon Platform for Co-planar Design of Vertically Stacked 2.06 THz Mixer Module

The process for fabricating and utilizing the threedimensional Si stack receiver front-end is described in this paper. The capability to have exact dimensionality becomes essential as frequency scales due to the complexity arising in assembly and finer tolerances. Total process yields can be improved through Si fabrication by verifying achievement of specified tolerances lithographically and compatibility to rapid process changes and design fine-tuning. The integrated Si platform with the mounted device is shown in Figure 1. Signal I/O and alignment modalities enable lownoise measurements. Silicon micromachining provides the necessary accuracy for integration at the several THz regime. Particularly, processing and etch recipes have demonstrated smooth surfaces of < 1 μm surface roughness. In consideration is pre-compensating for minute offsets, matching mechanical strain on all interfaces, and including passive alignment verification in the design. As compared to metal blocks, computer numerical controlled (CNC) milling can produce slight burrs in the interfaces resulting in misalignment and resultant strain between two pieces of components. Furthermore, Si integration can make possible arrays of pixel transceivers through compact subsystems for the purpose of measuring multiple lines of spectral content simultaneously in space.

Mehdi, Imran↗

DOE OSTI2021

Localizing Clinical Patterns of Blast Traumatic Brain Injury Through Computational Modeling and Simulation

Blast traumatic brain injury is ubiquitous in modern military conflict with significant morbidity and mortality. Yet the mechanism by which blast overpressure waves cause specific intracranial injury in humans remains unclear. Reviewing of both the clinical experience of neurointensivists and neurosurgeons who treated service members exposed to blast have revealed a pattern of injury to cerebral blood vessels, manifested as subarachnoid hemorrhage, pseudoaneurysm, and early diffuse cerebral edema. Additionally, a seminal neuropathologic case series of victims of blast traumatic brain injury (TBI) showed unique astroglial scarring patterns at the following tissue interfaces: subpial glial plate, perivascular, periventricular, and cerebral gray-white interface. The uniting feature of both the clinical and neuropathologic findings in blast TBI is the co-location of injury to material interfaces, be it solid-fluid or solid-solid interface. This motivates the hypothesis that blast TBI is an injury at the intracranial mechanical interfaces. In order to investigate the intracranial interface dynamics, we performed a novel set of computational simulations using a model human head simplified but containing models of gyri, sulci, cerebrospinal fluid (CSF), ventricles, and vasculature with high spatial resolution of the mechanical interfaces. Simulations were performed within a hybrid Eulerian—Lagrangian simulation suite (CTH coupled via Zapotec to Sierra Mechanics). Because of the large computational meshes, simulations required high performance computing resources. Twenty simulations were performed across multiple exposure scenarios—overpressures of 150, 250, and 500 kPa with 1 ms overpressure durations—for multiple blast exposures (front blast, side blast, and wall blast) across large variations in material model parameters (brain shear properties, skull elastic moduli). All simulations predict fluid cavitation within CSF (where intracerebral vasculature reside) with cavitation occurring deep and diffusely into cerebral sulci. These cavitation events are adjacent to high interface strain rates at the subpial glial plate. Larger overpressure simulations (250 and 500kPa) demonstrated intraventricular cavitation—also associated with adjacent high periventricular strain rates. Additionally, models of embedded intraparenchymal vascular structures—with diameters as small as 0.6 mm—predicted intravascular cavitation with adjacent high perivascular strain rates. The co-location of local maxima of strain rates near several of the regions that appear to be preferentially damaged in blast TBI (vascular structures, subpial glial plate, perivascular regions, and periventricular regions) suggest that intracranial interface dynamics may be important in understanding how blast overpressures leads to intracranial injury.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Quantum defects in silicon

The dataset used in the publication titled “High-throughput identification of spin-photon interfaces in silicon. Using an automated first-principles computational workflow, we construct a dataset that details simple charged defects in silicon that are relevant for spin-photon interface applications. It encompasses properties vital for quantum defect design, including charged defect stability, excitation energy (determined using the single-shot hybrid functional approach), emission brightness, electronic structures, and more. The dataset encompasses all charged defects stable within the energy gap. We emphasized the importance of defect-bound excitons as telecom band emitters and proposed promising candidates for spin-photon interfaces.

36 MATERIALS SCIENCE↗