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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Design of cryogenic tanks for space vehicles shell structures analytical modeling

The initial objective was to study the use of superplastically formed corrugated hat section stringers and frames in place of integrally machined stringers over separate frames for the tanks of large launch vehicles subjected to high buckling loads. The ALS was used as an example. The objective of the follow-on project was to study methods of designing shell structures subjected to severe combinations of structural loads and thermal gradients, with emphasis on new combinations of structural arrangements and materials. Typical applications would be to fuselage sections of high speed civil transports and to cryogenic tanks on the National Aerospace Plane.

Copper, Charles↗
NASA NTRS2011

Trajectory-Based Loads for the Ares I-X Test Flight Vehicle

In trajectory-based loads, the structural engineer treats each point on the trajectory as a load case. Distributed aero, inertial, and propulsion forces are developed for the structural model which are equivalent to the integrated values of the trajectory model. Free-body diagrams are then used to solve for the internal forces, or loads, that keep the applied aero, inertial, and propulsion forces in dynamic equilibrium. There are several advantages to using trajectory-based loads. First, consistency is maintained between the integrated equilibrium equations of the trajectory analysis and the distributed equilibrium equations of the structural analysis. Second, the structural loads equations are tied to the uncertainty model for the trajectory systems analysis model. Atmosphere, aero, propulsion, mass property, and controls uncertainty models all feed into the dispersions that are generated for the trajectory systems analysis model. Changes in any of these input models will affect structural loads response. The trajectory systems model manages these inputs as well as the output from the structural model over thousands of dispersed cases. Large structural models with hundreds of thousands of degrees of freedom would execute too slowly to be an efficient part of several thousand system analyses. Trajectory-based loads provide a means for the structures discipline to be included in the integrated systems analysis. Successful applications of trajectory-based loads methods for the Ares I-X vehicle are covered in this paper. Preliminary design loads were based on 2000 trajectories using Monte Carlo dispersions. Range safety loads were tied to 8423 malfunction turn trajectories. In addition, active control system loads were based on 2000 preflight trajectories using Monte Carlo dispersions.

Vause, Roland F.↗
DOE OSTI2022

A deep dilated convolutional residual network for predicting interchain contacts of protein homodimers

Abstract Motivation Deep learning has revolutionized protein tertiary structure prediction recently. The cutting-edge deep learning methods such as AlphaFold can predict high-accuracy tertiary structures for most individual protein chains. However, the accuracy of predicting quaternary structures of protein complexes consisting of multiple chains is still relatively low due to lack of advanced deep learning methods in the field. Because interchain residue–residue contacts can be used as distance restraints to guide quaternary structure modeling, here we develop a deep dilated convolutional residual network method (DRCon) to predict interchain residue–residue contacts in homodimers from residue–residue co-evolutionary signals derived from multiple sequence alignments of monomers, intrachain residue–residue contacts of monomers extracted from true/predicted tertiary structures or predicted by deep learning, and other sequence and structural features. Results Tested on three homodimer test datasets (Homo_std dataset, DeepHomo dataset and CASP-CAPRI dataset), the precision of DRCon for top L/5 interchain contact predictions (L: length of monomer in a homodimer) is 43.46%, 47.10% and 33.50% respectively at 6 Å contact threshold, which is substantially better than DeepHomo and DNCON2_inter and similar to Glinter. Moreover, our experiments demonstrate that using predicted tertiary structure or intrachain contacts of monomers in the unbound state as input, DRCon still performs well, even though its accuracy is lower than using true tertiary structures in the bound state are used as input. Finally, our case study shows that good interchain contact predictions can be used to build high-accuracy quaternary structure models of homodimers. Availability and implementation The source code of DRCon is available at https://github.com/jianlin-cheng/DRCon. The datasets are available at https://zenodo.org/record/5998532#.YgF70vXMKsB. Supplementary information Supplementary data are available at Bioinformatics online.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

A Theory for the Roll-Ratchet Phenomenon in High Performance Aircraft

Roll-ratchet refers to a high frequency oscillation which can occur in pilot-in-the-loop control of roll attitude in high performance aircraft. The frequencies of oscillation are typically well beyond those associated with the more familiar pilot-induced oscillation. A structural model of the human pilot which has been employed to provide a unified theory for aircraft handling qualities and pilot-induced oscillations is employed here to provide a theory for the existence of roll-ratchet. It is hypothesized and demonstrated using the structural model that the pilot's inappropriate use of vestibular acceleration feedback can cause this phenomenon, a possibility which has been discussed previously by other researchers. The possible influence of biodynamic feedback on roll ratchet is also discussed.

Hess, Ronald A.↗
NASA NTRS1979

State and model error estimation for distributed parameter systems

In-flight estimation of large structure model errors in order to detect inevitable deficiencies in large structure controller/estimator models is discussed. Such an estimation process is particularly applicable in the area of shape control system design required to maintain a prescribed static structural shape and, in addition, suppress dynamic disturbances due to the vehicle vibrational modes. The paper outlines a solution to the problem of static shape estimation where the vehicle shape must be reconstructed from a set of measurements discretely located throughout the structure. The estimation process is based on the principle of least-squares that inherently contains the definition and explicit computation of model error estimates that are optimal in some sense. Consequently, a solution is provided for the problem of estimation of static model errors (e.g., external loads). A generalized formulation applicable to distributed parameters systems is first worked out and then applied to a one-dimensional beam-like structural configuration.

Rodriguez, G.↗
NASA NTRS1990

Application of symbolic computations to the constitutive modeling of structural materials

In applications involving elevated temperatures, the derivation of mathematical expressions (constitutive equations) describing the material behavior can be quite time consuming, involved and error-prone. Therefore intelligent application of symbolic systems to faciliate this tedious process can be of significant benefit. Presented here is a problem oriented, self contained symbolic expert system, named SDICE, which is capable of efficiently deriving potential based constitutive models in analytical form. This package, running under DOE MACSYMA, has the following features: (1) potential differentiation (chain rule), (2) tensor computations (utilizing index notation) including both algebraic and calculus; (3) efficient solution of sparse systems of equations; (4) automatic expression substitution and simplification; (5) back substitution of invariant and tensorial relations; (6) the ability to form the Jacobian and Hessian matrix; and (7) a relational data base. Limited aspects of invariant theory were also incorporated into SDICE due to the utilization of potentials as a starting point and the desire for these potentials to be frame invariant (objective). The uniqueness of SDICE resides in its ability to manipulate expressions in a general yet pre-defined order and simplify expressions so as to limit expression growth. Results are displayed, when applicable, utilizing index notation. SDICE was designed to aid and complement the human constitutive model developer. A number of examples are utilized to illustrate the various features contained within SDICE. It is expected that this symbolic package can and will provide a significant incentive to the development of new constitutive theories.

Arnold, Steven M.↗
DOE OSTI2020

Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Metal oxide/water interfaces play a crucial role in many electrochemical and photocatalytic processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight, and electrochemical CO 2 reduction. First-principles electronic structure calculations can reveal unique insights into these processes, such as the role of the alignment of the oxide electronic energy levels with those of liquid water. An essential prerequisite for the success of such calculations is the ability to predict accurate structural models of these interfaces, which in turn requires careful experimental validation. Here we report a general, quantitative validation protocol for first-principles molecular dynamics simulations of oxide/aqueous interfaces. The approach makes direct comparisons of interfacial x-ray reflectivity (XR) signals from experimental measurements and those obtained from ab initio simulations with semilocal and van der Waals functionals. The protocol is demonstrated here for the case of the Al 2 O 3 (001)/water interface, one of the simplest oxide/water interfaces. We discuss the technical requirements needed for validation, including the choice of the density functional, the simulation cell size, and the optimal choice of the thermodynamic ensemble. Our results establish a general paradigm for the validation of structural models and interactions at solid/water interfaces derived from first-principles simulations. Furthermore, while there is qualitative agreement between the simulated structures and the experimental best-fit structure, direct comparisons of simulated and measured XR intensities show quantitative discrepancies that derive from both bulk regions (i.e., alumina and water) as well as the interfacial region, highlighting the need for accurate density functionals to properly describe interfacial interactions. Our results show that XR data are sensitive not only to the atomic structure (i.e., the atom locations) but also to the electron-density distributions in both the substrate and at the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2023

From electronic structure to model application of key reactions for gasoline/alcohol combustion: Hydrogen-atom abstractions by $CH_3\dot{O}$ radical

H-atom abstraction by methoxy radical ($CH_3\dot{O}$) plays an important role in capturing the kinetics of reactions between gasoline components and alcohols. This study focuses on determining the reaction rates and thermodynamic properties of methoxy radical reactions with five gasoline fuel components: n-heptane, iso-octane, 1-hexene, cyclopentane and toluene. Electronic structure calculations were per-formed for all the stationary points with M06-2X/6 -311 ++ g(d,p) method. G3 composite method with atomization method is used for determining Δ f H 0 of all the closed shell and radical species, using which the necessary thermodynamic data of all the species was determined. Coupled cluster theory QCISD(T)/cc-pVXZ (where X = D and T) and Møller-Plesset perturbation theory MP2/cc-pVXZ (where X = D, T and Q) were used to calculate single point energies. Subsequently, rate constants for all hydrogen atom ab-straction channels have been performed using conventional transition state theory with unsymmetric tunneling corrections. A systematic comparison of rates for abstraction from different sites within the same species and same site from different species is done in order to get insights into this reaction class. Here, the computed thermodynamic properties and rate constants were incorporated into a recent gasoline mechanism to investigate the impact of the calculations performed in this work. A shift in predicted NTC (negative temperature coefficient) behavior and significant reduction in model reactivity is observed upon incorporating the rates calculated herein.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1997

Computational Modeling in Structural Materials Processing

High temperature materials such as silicon carbide, a variety of nitrides, and ceramic matrix composites find use in aerospace, automotive, machine tool industries and in high speed civil transport applications. Chemical vapor deposition (CVD) is widely used in processing such structural materials. Variations of CVD include deposition on substrates, coating of fibers, inside cavities and on complex objects, and infiltration within preforms called chemical vapor infiltration (CVI). Our current knowledge of the process mechanisms, ability to optimize processes, and scale-up for large scale manufacturing is limited. In this regard, computational modeling of the processes is valuable since a validated model can be used as a design tool. The effort is similar to traditional chemically reacting flow modeling with emphasis on multicomponent diffusion, thermal diffusion, large sets of homogeneous reactions, and surface chemistry. In the case of CVI, models for pore infiltration are needed. In the present talk, examples of SiC nitride, and Boron deposition from the author's past work will be used to illustrate the utility of computational process modeling.

Meyyappan, Meyya↗
DOE OSTI2020

Machine learning-based prediction of enzyme substrate scope: Application to bacterial nitrilases

Predicting the range of substrates accepted by an enzyme from its amino acid sequence is challenging. Although sequenc- and structure-based annotation approaches are often accurate for predicting broad categories of substrate specificity, they generally cannot predict which specific molecules will be accepted as substrates for a given enzyme, particularly within a class of closely related molecules. Combining targeted experimental activity data with structural modeling, ligand docking, and physicochemical properties of proteins and ligands with various machine learning models provides complementary information that can lead to accurate predictions of substrate scope for related enzymes. Here we describe such an approach that can predict the substrate scope of bacterial nitrilases, which catalyze the hydrolysis of nitrile compounds to the corresponding carboxylic acids and ammonia. Each of the four machine learning models (logistic regression, random forest, gradient-boosted decision trees, and support vector machines) performed similarly (average ROC = 0.9, average accuracy = ~82%) for predicting substrate scope for this dataset, although random forest offers some advantages. Finally, this approach is intended to be highly modular with respect to physicochemical property calculations and software used for structural modeling and docking.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1985

SSME structural dynamic model development, phase 2

A set of test correlated mathematical models of the SSME High Pressure Oxygen Turbopump (HPOTP) housing and rotor assembly was produced. New analysis methods within the EISI/EAL and SPAR systems were investigated and runstreams for future use were developed. The LOX pump models have undergone extensive modification since the first phase of this effort was completed. The rotor assembly from the original model was abandoned and a new, more detailed model constructed. A description of the new rotor math model is presented. Also, the pump housing model was continually modified as additional test data have become available. This model is documented along with measured test results. Many of the more advanced features of the EAL/SPAR finite element analysis system were exercised. These included the cyclic symmetry option, the macro-element procedures, and the fluid analysis capability. In addition, a new tool was developed that allows an automated analysis of a disjoint structure in terms of its component modes. A complete description of the implementation of the Craig-Bampton method is given along with two worked examples.

Foley, M. J.↗
NASA NTRS1991

Parameter estimation for distributed parameter models of complex, flexible structures

Distributed parameter modeling of structural dynamics has been limited to simple spacecraft configurations because of the difficulty of handling several distributed parameter systems linked at their boundaries. Although there is other computer software able to generate such models or complex, flexible spacecraft, unfortunately, neither is suitable for parameter estimation. Because of this limitation the computer software PDEMOD is being developed for the express purposes of modeling, control system analysis, parameter estimation and structure optimization. PDEMOD is capable of modeling complex, flexible spacecraft which consist of a three-dimensional network of flexible beams and rigid bodies. Each beam has bending (Bernoulli-Euler or Timoshenko) in two directions, torsion, and elongation degrees of freedom. The rigid bodies can be attached to the beam ends at any angle or body location. PDEMOD is also capable of performing parameter estimation based on matching experimental modal frequencies and static deflection test data. The underlying formulation and the results of using this approach for test data of the Mini-MAST truss will be discussed. The resulting accuracy of the parameter estimates when using such limited data can impact significantly the instrumentation requirements for on-orbit tests.

Taylor, Lawrence W., Jr.↗
NASA NTRS2012

Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.

Saether, Erik↗
NASA NTRS2004

A Method for Incorporating Changing Structural Characteristics Due to Propellant Mass Usage in a Launch Vehicle Ascent Simulation

Launch vehicles consume large quantities of propellant quickly, causing the mass properties and structural dynamics of the vehicle to change dramatically. Currently, structural load assessments account for this change with a large collection of structural models representing various propellant fill levels. This creates a large database of models complicating the delivery of reduced models and requiring extensive work for model changes. Presented here is a method to account for these mass changes in a more efficient manner. The method allows for the subtraction of propellant mass as the propellant is used in the simulation. This subtraction is done in the modal domain of the vehicle generalized model. Additional computation required is primarily for constructing the used propellant mass matrix from an initial propellant model and further matrix multiplications and subtractions. An additional eigenvalue solution is required to uncouple the new equations of motion; however, this is a much simplier calculation starting from a system that is already substantially uncoupled. The method was successfully tested in a simulation of Saturn V loads. Results from the method are compared to results from separate structural models for several propellant levels, showing excellent agreement. Further development to encompass more complicated propellant models, including slosh dynamics, is possible.

McGhee, D. S.↗
NASA NTRS2016

A Taxonomy-Based Approach to Shed Light on the Babel of Mathematical Models for Rice Simulation

For most biophysical domains, differences in model structures are seldom quantified. Here, we used a taxonomy-based approach to characterise thirteen rice models. Classification keys and binary attributes for each key were identified, and models were categorised into five clusters using a binary similarity measure and the unweighted pair-group method with arithmetic mean. Principal component analysis was performed on model outputs at four sites. Results indicated that (i) differences in structure often resulted in similar predictions and (ii) similar structures can lead to large differences in model outputs. User subjectivity during calibration may have hidden expected relationships between model structure and behaviour. This explanation, if confirmed, highlights the need for shared protocols to reduce the degrees of freedom during calibration, and to limit, in turn, the risk that user subjectivity influences model performance.

model parameterisation↗
NASA NTRS1993

Telerobotic control of a mobile coordinated robotic server

The annual report on telerobotic control of a mobile coordinated robotic server is presented. The goal of this effort is to develop advanced control methods for flexible space manipulator systems. As such, an adaptive fuzzy logic controller was developed in which model structure as well as parameter constraints are not required for compensation. The work builds upon previous work on fuzzy logic controllers. Fuzzy logic controllers have been growing in importance in the field of automatic feedback control. Hardware controllers using fuzzy logic have become available as an alternative to the traditional PID controllers. Software has also been introduced to aid in the development of fuzzy logic rule-bases. The advantages of using fuzzy logic controllers include the ability to merge the experience and intuition of expert operators into the rule-base and that a model of the system is not required to construct the controller. A drawback of the classical fuzzy logic controller, however, is the many parameters needed to be turned off-line prior to application in the closed-loop. In this report, an adaptive fuzzy logic controller is developed requiring no system model or model structure. The rule-base is defined to approximate a state-feedback controller while a second fuzzy logic algorithm varies, on-line, parameters of the defining controller. Results indicate the approach is viable for on-line adaptive control of systems when the model is too complex or uncertain for application of other more classical control techniques.

Lee, Gordon↗
DOE OSTI2023

From electronic structure to model application of key reactions for gasoline/alcohol combustion: Hydrogen-atom abstraction by $CH_3O\dot{O}$ radicals

Hydrogen atom abstraction by methyl peroxy ($CH_3O\dot{O}$) radicals can play an important role in gasoline/ethanol interacting chemistry for fuels that produce high concentrations of methyl radicals. Detailed kinetic reactions for hydrogen atom abstraction by $CH_3O\dot{O}$ radicals from the components of FGF-LLNL (a gasoline surrogate) including cyclopentane, toluene, 1-hexene, n -heptane, and isooctane have been systematically studied in this work. Here, the M06-2X/6-311 ++ G(d,p) level of theory was used to obtain the optimized structure and vibrational frequency for all stationary points and the low-frequency torsional modes. The 1-D hindered rotor treatment for low-frequency torsional modes was treated at M06-2X/6-31G level of theory. The UCCSD(T)-F12a/cc-pVDZ-F12 and QCISD(T)/CBS level of theory were used to calculate single point energies for all species. High pressure limiting rate constants for all hydrogen atom abstraction channels were performed using conventional transition state theory with unsymmetric tunneling corrections. Individual rate constants are reported in the temperature range from 298.15 to 2000 K. Our computed results show that the abstraction of allylic hydrogen atoms from 1-hexene is the fastest at low temperatures. When the temperature increases, the hydrogen atom abstraction reaction channel at the primary alkyl site gradually becomes dominant. Thermodynamics properties for all stable species and high-pressure limiting rate constants for each reaction pathway obtained in this work were incorporated into the latest gasoline surrogate/ethanol model to investigate the influence of the rate constants calculated here on model predicted ignition delay times.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

A small-box approach to the local crystal structure of Y 3 NbO 7

The local crystal structure of Y 3 NbO 7 was probed using neutron total scattering. Five different structural models were fit to the experimental pair distribution function of this material up to 15 Å. Fits of defect fluorite (Fm$\overline{3}$m), pyrochlore (Fd$\overline{3}$m), and orthorhombic C weberite models (C222 1 ) were attempted based on prior structural investigations of Y 3 NbO 7 and related fluorite-based materials. Orthorhombic P weberite (P222 1 ) and monoclinic weberite models (P112 1 ) were derived via symmetry reduction of the orthorhombic C weberite structure. All models except monoclinic weberite failed to reproduce the experimental pair distribution function. Misfits were clearly visible for peaks arising from atom pairs within the first coordination shell (defect fluorite and pyrochlore) and beyond (orthorhombic C and P weberite). By contrast, monoclinic weberite (γ ≈ 91.8°) provided an excellent fit, with no major misfits observed. This unit cell features distorted YO 8 dodecahedra, YO 7 monocapped octahedra, and NbO 6 octahedra as building blocks. Comparison between the topologies of the cationic and anionic substructures in monoclinic weberite and its parent orthorhombic C structure revealed displacements of the metal atoms along the [100] direction and a less compact spatial distribution of oxygen atoms along the a axis. In conclusion, the monoclinic weberite model presented herein may serve as a starting point to revisit structural modeling of fluorite-based materials with challenging local structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗