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Results for “Computational Design”

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.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Computational Design of Interlayers for Thermally Stable Compositionally Graded Coatings on Nickel Alloys

To extend the service life of Ni-based superalloys, refractory metal coatings are often used. However, direct bonding between metals with dissimilar crystal structure promotes brittle intermetallic phase formation. This work presents a computational thermodynamic framework for high throughput design of functionally graded interlayers to suppress deleterious phases that may form at the interlayer. The Thermo-Calc software package was used to screen candidate metallic interlayer elements based on stability of solid-solution phases. Vanadium was identified as a promising interlayer due to its consistent suppression of intermetallic phases. Temperature-dependent phase diagram mapping between 600 and 1000 °C guided selection of a compositional pathway that significantly reduced intermetallic formation compared to directly joining the Ni-based and Nb refractory alloys. Time–temperature–transformation analysis was performed to assess whether equilibrium-predicted phases are kinetically accessible along regions of the graded path where non-solid-solution phases are not fully suppressed. The methodology was further applied to additional Ni-based alloy and coating systems, illustrating its transferability as an approach for rapid computational design of graded interlayers in dissimilar high-temperature materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computational design of potent and selective binders of BAK and BAX

Potent and selective binders of the key proapoptotic proteins BAK and BAX have not been described. We use computational protein design to generate high affinity binders of BAK and BAX with greater than 100-fold specificity for their target. Both binders activate their targets when at low concentration, driving pore formation, but inhibit membrane permeabilization when in excess. Crystallography shows that the BAK binder induces BAK unfolding, exposing the α6 helix and BH3 domain. Together, these data suggest that upon binding, BAK or BAX unfold; at high binder concentrations, self-association of the partially folded BAK or BAX proteins is blocked and the membrane remains intact, whereas at low concentrations, dimers form, and the membrane ruptures. Our designed binders modulate apoptosis via direct, specific interactions with BAK and BAX and reveal that for therapeutic strategies targeting BAK and BAX, inhibition requires saturating binder concentrations at the site of action.

Berger, Stephanie↗
NASA NTRS1986

Verification of an improved computational design procedure for TWT-dynamic refocuser-MDC systems with secondary electron emission losses

A computational procedure for the design of TWT-refocuser-MDC systems was used to design a short 'dynamic' refocusing system and highly efficient four-stage depressed collector for a 200-W 8-18-GHz TWT. The computations were carried out with advanced multidimensional computer programs which model the electron beam as a series of disks of charge and follow their trajectories from the RF input of the TWT, through the slow-wave structure and refocusing section, to their points of impact in the depressed collector. Secondary emission losses in the MDC were treated semiquantitatively by injecting a representative beam of secondary electrons into the MDC analysis at the point of impact of each primary beam. A comparison of computed and measured TWT and MDC performance showed very good agreement. The electrodes of the MDC were fabricated from a particular form of isotropic graphite that was selected for its low secondary electron yield, thermal expansion characteristics, ease of machinability and vacuum properties. This MDC was tested at CW for more than 1000 h with negligible degradation in TWT and MDC performances.

Ramins, P.↗
NASA NTRS1971

The STAR /self-testing and repairing/ computer - An investigation of the theory and practice of fault-tolerant computer design.

This paper presents the results obtained in a continuing investigation of fault-tolerant computing which is being conducted at the Jet Propulsion Laboratory. Initial studies led to the decision to design and construct an experimental computer with dynamic (standby) redundancy, including replaceable subsystems and a program rollback provision to eliminate transient errors. This system, called the STAR computer, began operation in 1969. The following aspects of the STAR system are described: architecture, reliability analysis, software, automatic maintenance of peripheral systems, and adaptation to serve as the central computer of an outer-planet exploration spacecraft.

A Avizienis↗
NASA NTRS1988

Computational design of an experimental laser-powered thruster

An extensive numerical experiment, using the developed computer code, was conducted to design an optimized laser-sustained hydrogen plasma thruster. The plasma was sustained using a 30 kW CO2 laser beam operated at 10.6 micrometers focused inside the thruster. The adopted physical model considers two-dimensional compressible Navier-Stokes equations coupled with the laser power absorption process, geometric ray tracing for the laser beam, and the thermodynamically equilibrium (LTE) assumption for the plasma thermophysical and optical properties. A pressure based Navier-Stokes solver using body-fitted coordinate was used to calculate the laser-supported rocket flow which consists of both recirculating and transonic flow regions. The computer code was used to study the behavior of laser-sustained plasmas within a pipe over a wide range of forced convection and optical arrangements before it was applied to the thruster design, and these theoretical calculations agree well with existing experimental results. Several different throat size thrusters operated at 150 and 300 kPa chamber pressure were evaluated in the numerical experiment. It is found that the thruster performance (vacuum specific impulse) is highly dependent on the operating conditions, and that an adequately designed laser-supported thruster can have a specific impulse around 1500 sec. The heat loading on the wall of the calculated thrusters were also estimated, and it is comparable to heat loading on the conventional chemical rocket. It was also found that the specific impulse of the calculated thrusters can be reduced by 200 secs due to the finite chemical reaction rate.

Jeng, San-Mou↗
DOE OSTI2023

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2

The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for pathogenesis and lethality. While small-molecule inhibitors of Mac1 have great therapeutic potential, at the outset of the COVID-19 pandemic, there were no well-validated inhibitors for this protein nor, indeed, the macrodomain enzyme family, making this target a pharmacological orphan. Here, we report the structure-based discovery and development of several different chemical scaffolds exhibiting low- to sub-micromolar affinity for Mac1 through iterations of computer-aided design, structural characterization by ultra-high-resolution protein crystallography, and binding evaluation. Potent scaffolds were designed with in silico fragment linkage and by ultra-large library docking of over 450 million molecules. Both techniques leverage the computational exploration of tangible chemical space and are applicable to other pharmacological orphans. Overall, 160 ligands in 119 different scaffolds were discovered, and 153 Mac1-ligand complex crystal structures were determined, typically to 1 Å resolution or better. Our analyses discovered selective and cell-permeable molecules, unexpected ligand-mediated conformational changes within the active site, and key inhibitor motifs that will template future drug development against Mac1.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1982

A computational design method for transonic turbomachinery cascades

This paper describes a systematical computational procedure to find configuration changes necessary to modify the resulting flow past turbomachinery cascades, channels and nozzles, to be shock-free at prescribed transonic operating conditions. The method is based on a finite area transonic analysis technique and the fictitious gas approach. This design scheme has two major areas of application. First, it can be used for design of supercritical cascades, with applications mainly in compressor blade design. Second, it provides subsonic inlet shapes including sonic surfaces with suitable initial data for the design of supersonic (accelerated) exits, like nozzles and turbine cascade shapes. This fast, accurate and economical method with a proven potential for applications to three-dimensional flows is illustrated by some design examples.

Sobieczky, H.↗
DOE OSTI2023

Challenges in computationally designing high temperature Fe-based austenitic alloys: Addressing the role of Ni additions

Alumina-forming austenitic (AFA) alloys are relatively inexpensive high performance materials which combine the creep resistance of low-cost austenitic alloys and the oxidation resistance of expensive alumina forming alloys. However, a fundamental understanding of the role of key alloying elements such as Ni, Cr, Al, Nb, Ti, V, B and C in the experimentally observed oxidation behavior of these alloys is still lacking. The present work is a first in a series of studies aiming to quantitatively describe the role of Ni in promoting or disrupting protective Al 2 O 3 scale formation on AFA alloys. Here, ternary Fe-Al-xNi model alloys with three different Ni contents were isothermally exposed in an atmosphere with a low partial pressure of oxygen between 800–1000 °C for 24 h to evaluate the role of Ni in the observed internal oxidation behavior. Increasing Ni contents had no impact on the internal oxidation behavior of the alloys. The experimental and theoretical analyses in the present work suggested a negligible effect of the internal oxide precipitates on the inward diffusion of oxygen, typically expected in these systems, while simultaneously highlighting the barriers in the development of reliable models for computation-assisted design of these alloys.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Application of software technology to a future spacecraft computer design

A study was conducted to determine how major improvements in spacecraft computer systems can be obtained from recent advances in hardware and software technology. Investigations into integrated circuit technology indicated that the CMOS/SOS chip set being developed for the Air Force Avionics Laboratory at Wright Patterson had the best potential for improving the performance of spaceborne computer systems. An integral part of the chip set is the bit slice arithmetic and logic unit. The flexibility allowed by microprogramming, combined with the software investigations, led to the specification of a baseline architecture and instruction set.

Labaugh, R. J.↗
NASA NTRS1972

LSI computer design - SUMC/DV.

Advanced Technology Laboratories has designed, built, and tested the first CMOS general-purpose computer. The computer executes 32 instructions that are operation-code compatible with the IBM 360 and RCA Spectra 70 series of computers. The computer is supported by 2k words of main-memory LSI storage and a TTY peripheral for input and output operations. Additionally, a simulator, an assembler, and a loader have been constructed to provide software support to the hardware. This paper provides an overall picture of this computer project.

Clapp, W. A.↗
NASA NTRS1972

Memory interface simulator: A computer design aid

Results are presented of a study conducted with a digital simulation model being used in the design of the Automatically Reconfigurable Modular Multiprocessor System (ARMMS), a candidate computer system for future manned and unmanned space missions. The model simulates the activity involved as instructions are fetched from random access memory for execution in one of the system central processing units. A series of model runs measured instruction execution time under various assumptions pertaining to the CPU's and the interface between the CPU's and RAM. Design tradeoffs are presented in the following areas: Bus widths, CPU microprogram read only memory cycle time, multiple instruction fetch, and instruction mix.

Taylor, D. S.↗
NASA NTRS2016

Computational Design of a Krueger Flap Targeting Conventional Slat Aerodynamics

In this study, we demonstrate the design of a Krueger flap as a substitute for a conventional slat in a high-lift system. This notional design, with the objective of matching equivalent-mission performance on aircraft approach, was required for a comparative aeroacoustic study with computational and experimental components. We generated a family of high-lift systems with Krueger flaps based on a set of design parameters. Then, we evaluated the high-lift systems using steady 2D RANS simulations to find a good match for the conventional slat, based on total lift coefficients in free-air. Finally, we evaluated the mean aerodynamics of the high-lift systems with Krueger flap and conventional slat as they were installed in an open-jet wind tunnel flow. The surface pressures predicted with the simulations agreed well with experimental results.

Computational↗