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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

De novo design of drug-binding proteins with predictable binding energy and specificity

The de novo design of small molecule–binding proteins has seen exciting recent progress; however, high-affinity binding and tunable specificity typically require laborious screening and optimization after computational design. We developed a computational procedure to design a protein that recognizes a common pharmacophore in a series of poly(ADP-ribose) polymerase–1 inhibitors. One of three designed proteins bound different inhibitors with affinities ranging from <5 nM to low micromolar. X-ray crystal structures confirmed the accuracy of the designed protein-drug interactions. Molecular dynamics simulations informed the role of water in binding. Binding free energy calculations performed directly on the designed models were in excellent agreement with the experimentally measured affinities. We conclude that de novo design of high-affinity small molecule–binding proteins with tuned interaction energies is feasible entirely from computation.

Science & Technology - Other Topics↗
NASA NTRS1995

Zero side force volute development

Collector scrolls on high performance centrifugal pumps are currently designed with methods which are based on very approximate flowfield models. Such design practices result in some volute configurations causing excessive side loads even at design flowrates. The purpose of this study was to develop and verify computational design tools which may be used to optimize volute configurations with respect to avoiding excessive loads on the bearings. The new design methodology consisted of a volute grid generation module and a computational fluid dynamics (CFD) module to describe the volute geometry and predict the radial forces for a given flow condition, respectively. Initially, the CFD module was used to predict the impeller and the volute flowfields simultaneously; however, the required computation time was found to be excessive for parametric design studies. A second computational procedure was developed which utilized an analytical impeller flowfield model and an ordinary differential equation to describe the impeller/volute coupling obtained from the literature, Adkins & Brennen (1988). The second procedure resulted in 20 to 30 fold increase in computational speed for an analysis. The volute design analysis was validated by postulating a volute geometry, constructing a volute to this configuration, and measuring the steady radial forces over a range of flow coefficients. Excellent agreement between model predictions and observed pump operation prove the computational impeller/volute pump model to be a valuable design tool. Further applications are recommended to fully establish the benefits of this new methodology.

Anderson, P. G.↗
NASA NTRS1969

Computer programs for axial flow compressor design

Four computer programs examine effects of design parameters and indicate areas for research of multistage axial flow compressors. The programs provide information on velocity diagrams and stage-by-stage performance calculation, radial equilibrium of flow, radial distribution of total pressure, and off-design performance calculation.

Carmody, R. H.↗
NASA NTRS2010

Parametric Geometry, Structured Grid Generation, and Initial Design Study for REST-Class Hypersonic Inlets

Computational design and analysis of three-dimensional hypersonic inlets with shape transition has been a significant challenge due to the complex geometry and grid required for three-dimensional viscous flow calculations. Currently, the design process utilizes an inviscid design tool to produce initial inlet shapes by streamline tracing through an axisymmetric compression field. However, the shape is defined by a large number of points rather than a continuous surface and lacks important features such as blunt leading edges. Therefore, a design system has been developed to parametrically construct true CAD geometry and link the topology of a structured grid to the geometry. The Adaptive Modeling Language (AML) constitutes the underlying framework that is used to build the geometry and grid topology. Parameterization of the CAD geometry allows the inlet shapes produced by the inviscid design tool to be generated, but also allows a great deal of flexibility to modify the shape to account for three-dimensional viscous effects. By linking the grid topology to the parametric geometry, the GridPro grid generation software can be used efficiently to produce a smooth hexahedral multiblock grid. To demonstrate the new capability, a matrix of inlets were designed by varying four geometry parameters in the inviscid design tool. The goals of the initial design study were to explore inviscid design tool geometry variations with a three-dimensional analysis approach, demonstrate a solution rate which would enable the use of high-fidelity viscous three-dimensional CFD in future design efforts, process the results for important performance parameters, and perform a sample optimization.

Ferlemann, Paul G.↗
NASA NTRS2001

Coarse Grid Modeling of Turbine Film Cooling Flows Using Volumetric Source Terms

The recent trend in numerical modeling of turbine film cooling flows has been toward higher fidelity grids and more complex geometries. This trend has been enabled by the rapid increase in computing power available to researchers. However, the turbine design community requires fast turnaround time in its design computations, rendering these comprehensive simulations ineffective in the design cycle. The present study describes a methodology for implementing a volumetric source term distribution in a coarse grid calculation that can model the small-scale and three-dimensional effects present in turbine film cooling flows. This model could be implemented in turbine design codes or in multistage turbomachinery codes such as APNASA, where the computational grid size may be larger than the film hole size. Detailed computations of a single row of 35 deg round holes on a flat plate have been obtained for blowing ratios of 0.5, 0.8, and 1.0, and density ratios of 1.0 and 2.0 using a multiblock grid system to resolve the flows on both sides of the plate as well as inside the hole itself. These detailed flow fields were spatially averaged to generate a field of volumetric source terms for each conservative flow variable. Solutions were also obtained using three coarse grids having streamwise and spanwise grid spacings of 3d, 1d, and d/3. These coarse grid solutions used the integrated hole exit mass, momentum, energy, and turbulence quantities from the detailed solutions as volumetric source terms. It is shown that a uniform source term addition over a distance from the wall on the order of the hole diameter is able to predict adiabatic film effectiveness better than a near-wall source term model, while strictly enforcing correct values of integrated boundary layer quantities.

Heidmann, James D.↗
DOE OSTI2022

De novo design and Rosetta-based assessment of high-affinity antibody variable regions (Fv) against the SARS-CoV -2 spike receptor binding domain ( RBD )

The continued emergence of new SARS-CoV-2 variants has accentuated the growing need for fast and reliable methods for the design of potentially neutralizing antibodies (Abs) to counter immune evasion by the virus. Here, we report on the de novo computational design of high-affinity Ab variable regions (Fv) through the recombination of VDJ genes targeting the most solvent-exposed hACE2-binding residues of the SARS-CoV-2 spike receptor binding domain (RBD) protein using the software tool OptMAVEn-2.0. Subsequently, we carried out computational affinity maturation of the designed variable regions through amino acid substitutions for improved binding with the target epitope. Immunogenicity of designs was restricted by preferring designs that match sequences from a 9-mer library of “human Abs” based on a human string content score. We generated 106 different antibody designs and reported in detail on the top five that trade-off the greatest computational binding affinity for the RBD with human string content scores. We further describe computational evaluation of the top five designs produced by OptMAVEn-2.0 using a Rosetta-based approach. We used Rosetta SnugDock for local docking of the designs to evaluate their potential to bind the spike RBD and performed “forward folding” with DeepAb to assess their potential to fold into the designed structures. Ultimately, our results identified one designed Ab variable region, P1.D1, as a particularly promising candidate for experimental testing. This effort puts forth a computational workflow for the de novo design and evaluation of Abs that can quickly be adapted to target spike epitopes of emerging SARS-CoV-2 variants or other antigenic targets.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1976

Computer program for design and performance analysis of navigation-aid power systems

The paper examines the requirements, design rationale, operation, and verification of a computer program designated as design synthesis/performance analysis (DSPA) computer program, which is capable of performing all the calculations necessary to understand the overall characteristics of solar array/battery power systems for navigation-aid applications. Despite the uncertainties in the erratic solar array degradation data and the potential impact on actual battery behavior, verification of the DSPA is considered successful. The program is shown to have the capability of simulating the performance of solar array/battery navigation-aid power systems. It can also be used to synthesize power system designs and provide essential design and cost data.

Weiner, H.↗
NASA NTRS1996

A PDE Sensitivity Equation Method for Optimal Aerodynamic Design

The use of gradient based optimization algorithms in inverse design is well established as a practical approach to aerodynamic design. A typical procedure uses a simulation scheme to evaluate the objective function (from the approximate states) and its gradient, then passes this information to an optimization algorithm. Once the simulation scheme (CFD flow solver) has been selected and used to provide approximate function evaluations, there are several possible approaches to the problem of computing gradients. One popular method is to differentiate the simulation scheme and compute design sensitivities that are then used to obtain gradients. Although this black-box approach has many advantages in shape optimization problems, one must compute mesh sensitivities in order to compute the design sensitivity. In this paper, we present an alternative approach using the PDE sensitivity equation to develop algorithms for computing gradients. This approach has the advantage that mesh sensitivities need not be computed. Moreover, when it is possible to use the CFD scheme for both the forward problem and the sensitivity equation, then there are computational advantages. An apparent disadvantage of this approach is that it does not always produce consistent derivatives. However, for a proper combination of discretization schemes, one can show asymptotic consistency under mesh refinement, which is often sufficient to guarantee convergence of the optimal design algorithm. In particular, we show that when asymptotically consistent schemes are combined with a trust-region optimization algorithm, the resulting optimal design method converges. We denote this approach as the sensitivity equation method. The sensitivity equation method is presented, convergence results are given and the approach is illustrated on two optimal design problems involving shocks.

Borggaard, Jeff↗
NASA NTRS1981

Computer code for intraply hybrid composite design

A computer program is described for intraply hybrid composite design (INHYD). The program includes several composite micromechanics theories, intraply hybrid composite theories, and a hygrothermomechanical theory. These theories provide INHYD with considerable flexibility and capability which the user can exercise through several available options. Key features and capabilities of INHYD are illustrated through selected samples.

Chamis, C. C.↗
DOE OSTI2023

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

The computational design of suitable multiferroic double perovskite oxides requires finding materials that exhibit sizable polarization, magnetization, and coupling between them. Oxides with the chemical formula of AA'BB'O 6 with building blocks of ABO 3 single perovskite oxides in centrosymmetric Pnma symmetry are strong candidates that have been reported to satisfy such criteria. The system lowers to noncentrosymmetric, polar P2 1 symmetry if A/A' layered and B/B' rocksalt cation orderings are imposed. A detailed compositional search over a variety of chemical spaces followed by evaluating their polarization may lead to the identification of more of these compounds with ferroelectric ordering. The standard density functional theory practices to estimate polarization within the Berry phase formalism require the systems to be perfectly insulating. The number of compounds that can be evaluated using this method is therefore limited. In this work, we introduce a predictive learning strategy based on importance sampling to build a series of machine learning models using results from first-principles simulations to predict polarization and the corresponding switching barrier. The geometry-driven features related to charge states and cationic radii play key roles in predicting the switching barrier with complementary contributions from the key structural mode-based order parameters. These modes become important to draw reasonable predictions of polarization components from machine learning models. In conclusion, our predictive models identify candidates with high polarizations and low switching barriers from a pool of double perovskite oxides, suitable for future investigation for their potential applications in spintronic devices.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Control Law Design in a Computational Aeroelasticity Environment

A methodology for designing active control laws in a computational aeroelasticity environment is given. The methodology involves employing a systems identification technique to develop an explicit state-space model for control law design from the output of a computational aeroelasticity code. The particular computational aeroelasticity code employed in this paper solves the transonic small disturbance aerodynamic equation using a time-accurate, finite-difference scheme. Linear structural dynamics equations are integrated simultaneously with the computational fluid dynamics equations to determine the time responses of the structure. These structural responses are employed as the input to a modern systems identification technique that determines the Markov parameters of an "equivalent linear system". The Eigensystem Realization Algorithm is then employed to develop an explicit state-space model of the equivalent linear system. The Linear Quadratic Guassian control law design technique is employed to design a control law. The computational aeroelasticity code is modified to accept control laws and perform closed-loop simulations. Flutter control of a rectangular wing model is chosen to demonstrate the methodology. Various cases are used to illustrate the usefulness of the methodology as the nonlinearity of the aeroelastic system is increased through increased angle-of-attack changes.

Newsom, Jerry R.↗
NASA NTRS1983

PIFCGT: A PIF autopilot design program for general aviation aircraft

This report documents the PIFCGT computer program. In FORTRAN, PIFCGT is a computer design aid for determing Proportional-Integral-Filter (PIF) control laws for aircraft autopilots implemented with a Command Generator Tracker (CGT). The program uses Linear-Quadratic-Regulator synthesis algorithms to determine feedback gains, and includes software to solve the feedforward matrix equation which is useful in determining the command generator tracker feedforward gains. The program accepts aerodynamic stability derivatives and computes the corresponding aerodynamic linear model. The nine autopilot modes that can be designed include four maneuver modes (ROLL SEL, PITCH SEL, HDG SEL, ALT SEL), four final approach models (APR GS, APR LOCI, APR LOCR, APR LOCP), and a BETA HOLD mode. The program has been compiled and executed on a CDC computer.

Broussard, J. R.↗
DOE OSTI2021

A-SST Initial Specification

The U.S. Army Research Office (ARO), in partnership with IARPA, are investigating innovative, efficient, and scalable computer architectures that are capable of executing next-generation large scale data-analytic applications. These applications are increasingly sparse, unstructured, non-local, and heterogeneous. Under the Advanced Graphic Intelligence Logical computing Environment (AGILE) program, Performer teams will be asked to design computer architectures to meet the future needs of the DoD and the Intelligence Community (IC). This design effort will require flexible, scalable, and detailed simulation to assess the performance, efficiency, and validity of their designs. To support AGILE, Sandia National Labs will be providing the AGILE-enhanced Structural Simulation Toolkit (A-SST). This toolkit is a computer architecture simulation framework designed to support fast, parallel, and multi-scale simulation of novel architectures. This document describes the A-SST framework, some of its library of simulation models, and how it may be used by AGILE Performers.

97 MATHEMATICS AND COMPUTING↗