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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Improving Mathematical Exposition of an Industrial-Scale Linear Program

Industrial-scale models require considerable setup time; hence, once built, they are used in myriad ways to consider closely related cases. In practice, the code for these models frequently evolves without appropriate notational choices, largely as a result of the lengthy development time of, and the number of individuals contributing to, their formulation. This leads to inefficiencies and obfuscates model structures that might be leveraged to expedite solutions. In this paper, we advocate for an emerging literature on model formulation “best practices” and present the reformulation of a widely used industrial-scale linear program. The efficient mathematical expression of this linear program, used to plan capacity expansion in the energy sector, allows for greater transparency of model structures and enhanced ability to identify computational performance improvements, as well as a lucid interpretation of its solutions. This type of formulation is employed in several mathematical programming courses at our university as an example of the advantages of best practices; the model more broadly is used widely to inform policy in the U.S. energy sector.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A measurement of the equation of state of carbon envelopes of white dwarfs

White dwarfs represent the final state of evolution for most stars. Certain classes of white dwarfs pulsate, leading to observable brightness variations, and analysis of these variations with theoretical stellar models probes their internal structure. Modelling of these pulsating stars provides stringent tests of white dwarf models and a detailed picture of the outcome of the late stages of stellar evolution. However, the high-energy-density states that exist in white dwarfs are extremely difficult to reach and to measure in the laboratory, so theoretical predictions are largely untested at these conditions. In this paper we report measurements of the relationship between pressure and density along the principal shock Hugoniot (equations describing the state of the sample material before and after the passage of the shock derived from conservation laws) of hydrocarbon to within five per cent. The observed maximum compressibility is consistent with theoretical models that include detailed electronic structure. This is relevant for the equation of state of matter at pressures ranging from 100 million to 450 million atmospheres, where the understanding of white dwarf physics is sensitive to the equation of state and where models differ considerably. The measurements test these equation-of-state relations that are used in the modelling of white dwarfs and inertial confinement fusion experiments, and we predict an increase in compressibility due to ionization of the inner-core orbitals of carbon. We also find that a detailed treatment of the electronic structure and the electron degeneracy pressure is required to capture the measured shape of the pressure–density evolution for hydrocarbon before peak compression. Our results illuminate the equation of state of the white dwarf envelope (the region surrounding the stellar core that contains partially ionized and partially degenerate non-ideal plasmas), which is a weak link in the constitutive physics informing the structure and evolution of white dwarf stars.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Stable static structures in models with higher-order derivatives

We investigate the presence of static solutions in generalized models described by a real scalar field in four-dimensional space–time. We study models in which the scalar field engenders higher-order derivatives and spontaneous symmetry breaking, inducing the presence of domain walls. Despite the presence of higher-order derivatives, the models keep to equations of motion second-order differential equations, so we focus on the presence of first-order equations that help us to obtain analytical solutions and investigate linear stability on general grounds. We then illustrate the general results with some specific examples, showing that the domain wall may become compact and that the zero mode may split. Moreover, if the model is further generalized to include k-field behavior, it may contribute to split the static structure itself.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

Accuracy analysis of the semi-analytical method for shape sensitivity calculation

The semianalytical method of design sensitivity analysis that is widely used for calculating derivatives of static response with respect to design variables for structures modeled by finite elements is studied. It is shown that the method can have serious accuracy problems for shape design variables in structures modeled by beam, plate, truss, frame, and solid elements. Errors are shown to be associated with an incompatibility of the sensitivity field with the structure. An error index is developed to test the accuracy of the semianalytical method. It characterizes the difference in errors between a general finite-difference method and the semianalytical method. A method for improving the accuracy of the semianalytical method (when possible) is provided. Examples are presented to demonstrate the use of the error index.

Barthelemy, Bruno↗
NASA NTRS2018

Simple Ion Channels: From Structure to Electrophysiology and Back

A reliable way to establish whether our understanding of a channel is satisfactory is to reproduce its measured ionic conductance over a broad range of applied voltages in computer simulations. In molecular dynamics (MD), this can be done by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. Since this approach is computationally very expensive, we have developed a markedly more efficient alternative in which MD is combined with the electrodiffusion (ED) equation. In this approach, the assumptions of the ED equation can be rigorously tested, and the precision and consistency of the calculated conductance can be determined. We have demonstrated that the full current/voltage dependence and the underlying free energy profile for a simple channel can be reliably calculated from equilibrium or non-equilibrium MD simulations at a single voltage. To carry out MD simulations, a structural model of a channel has to be assumed, which is an important constraint, considering that high-resolution structures are available for only very few simple channels. If the comparison of calculated ionic conductance with electrophysiological data is satisfactory, it greatly increases our confidence that the structure and the function are described sufficiently accurately. We examined the validity of the ED for several channels embedded in phospholipid membranes - four naturally occurring channels: trichotoxin, alamethicin, p7 from hepatitis C virus (HCV) and Vpu from the HIV-1 virus, and a synthetic, hexameric channel, formed by a 21-residue peptide that contains only leucine and serine. All these channels mediate transport of potassium and chloride ions. It was found that the ED equation is satisfactory for these systems. In some of them experimental and calculated electrophysiological properties are in good agreement, whereas in others there are strong indications that the structural models are incorrect.

molecular dynamics (MD↗
NASA NTRS2020

Ion Channels – From Structure to Electrophysiology and Back

A reliable way to establish whether our understanding of a channel is satisfactory is to reproduce its measured ionic conductance over a broad range of applied voltages in computer simulations. In molecular dynamics (MD), this can be done by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. Since this approach is computationally very expensive, we have developed a markedly more efficient alternative in which MD is combined with the electrodiffusion (ED) equation. In this approach, the assumptions of the ED equation can be rigorously tested, and the precision and consistency of the calculated conductance can be determined. We have demonstrated that the full current/voltage dependence and the underlying free energy profile for a simple channel can be reliably calculated from equilibrium or non-equilibrium MD simulations at a single voltage. Free energy profiles can be obtained from non-equilibrium simulations without a loss of accuracy even without the knowledge of diffusion coefficient. To carry out MD simulations, a structural model of a channel has to be assumed, which is an important constraint, considering that high-resolution structures are available for only very few simple channels. If the comparison of calculated ionic conductance with electrophysiological data is satisfactory, it greatly increases our confidence that the structure and the function are described sufficiently accurately. We examined the validity of the ED for several channels embedded in phospholipid membranes - four naturally occurring channels: trichotoxin, alamethicin, p7 from hepatitis C virus (HCV) and Vpu from the HIV-1 virus, a synthetic, hexameric channel, formed by a 21-residue peptide that contains only leucine and serine and a bacterial pentameric ligand-gated ion channel, GLIC. All these channels mediate transport of potassium and chloride ions. It was found that the ED equation is satisfactory for these systems. In some of them, experimental and calculated electrophysiological properties are in good agreement, whereas in others there are strong indications that the structural models are incorrect.

Pohorille, Andrew↗
NASA NTRS2006

Structural Continuum Modeling of Space Shuttle External Tank Foam Insulation

This document is a viewgraph presentation reporting on work in modeling the foam insulation of the Space Shuttle External Tank. An analytical understanding of foam mechanics is required to design against structural failure. The Space Shuttle External Tank is covered primarily with closed cell foam to: Prevent ice, Protect structure from ascent aerodynamic and engine plume heating, and Delay break-up during re-entry. It is important that the foam does not shed unacceptable debris during ascent environment. Therefore a modeling of the foam insulation was undertaken.

Steeve, Brian↗
DOE OSTI2023

Quantification of hydraulic trait control on plant hydrodynamics and risk of hydraulic failure within a demographic structured vegetation model in a tropical forest (FATES–HYDRO V1.0)

Abstract. Vegetation plays a key role in the global carbon cycle and thus is an important component within Earth system models (ESMs) that project future climate. Many ESMs are adopting methods to resolve plant size and ecosystem disturbance history, using vegetation demographic models. These models make it feasible to conduct more realistic simulation of processes that control vegetation dynamics. Meanwhile, increasing understanding of the processes governing plant water use, and ecosystem responses to drought in particular, has led to the adoption of dynamic plant water transport (i.e., hydrodynamic) schemes within ESMs. However, the extent to which variations in plant hydraulic traits affect both plant water stress and the risk of mortality in trait-diverse tropical forests is understudied. In this study, we report on a sensitivity analysis of an existing hydrodynamic scheme (HYDRO) model that is updated and incorporated into the Functionally Assembled Terrestrial Ecosystem Simulator (FATES) (FATES–HYDRO V1.0). The size- and canopy-structured representation within FATES is able to simulate how plant size and hydraulic traits affect vegetation dynamics and carbon–water fluxes. To better understand this new model system, and its functionality in tropical forest systems in particular, we conducted a global parameter sensitivity analysis at Barro Colorado Island, Panama. We assembled 942 observations of plant hydraulic traits on 306 tropical plant species for stomata, leaves, stems, and roots and determined the best-fit statistical distribution for each trait, which was used in model parameter sampling to assess the parametric sensitivity. We showed that, for simulated leaf water potential and loss of hydraulic conductivity across different plant organs, the four most important traits were associated with xylem conduit taper (buffers increasing hydraulic resistance with tree height), stomatal sensitivity to leaf water potential, maximum stem hydraulic conductivity, and the partitioning of total hydraulic resistance above vs. belowground. Our analysis of individual ensemble members revealed that trees at a high risk of hydraulic failure and potential tree mortality generally have a lower conduit taper, lower maximum xylem conductivity, lower stomatal sensitivity to leaf water potential, and lower resistance to xylem embolism for stem and transporting roots. We expect that our results will provide guidance on future modeling studies using plant hydrodynamic models to predict the forest responses to droughts and future field campaigns that aim to better parameterize plant hydrodynamic models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

INTERIOR MODELS OF SATURN: INCLUDING THE UNCERTAINTIES IN SHAPE AND ROTATION

The accurate determination of Saturn's gravitational coefficients by Cassini could provide tighter constraints on Saturn's internal structure. Also, occultation measurements provide important information on the planetary shape which is often not considered in structure models. In this paper we explore how wind velocities and internal rotation affect the planetary shape and the constraints on Saturn's interior. We show that within the geodetic approach the derived physical shape is insensitive to the assumed deep rotation. Saturn's re-derived equatorial and polar radii at 100 mbar are found to be 54,445 {+-} 10 km and 60,365 {+-} 10 km, respectively. To determine Saturn's interior, we use one-dimensional three-layer hydrostatic structure models and present two approaches to include the constraints on the shape. These approaches, however, result in only small differences in Saturn's derived composition. The uncertainty in Saturn's rotation period is more significant: with Voyager's 10{sup h}39{sup m} period, the derived mass of heavy elements in the envelope is 0-7 M{sub Circled-Plus }. With a rotation period of 10{sup h}32{sup m}, this value becomes <4 M{sub Circled-Plus }, below the minimum mass inferred from spectroscopic measurements. Saturn's core mass is found to depend strongly on the pressure at which helium phase separation occurs, and is estimated to be 5-20 M{sub Circled-Plus }. Lower core masses are possible if the separation occurs deeper than 4 Mbar. We suggest that the analysis of Cassini's radio occultation measurements is crucial to test shape models and could lead to constraints on Saturn's rotation profile and departures from hydrostatic equilibrium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by ( R )-muscone and diverse other musk-smelling compounds

Understanding olfaction at the molecular level is challenging due to the lack of crystallographic models of odorant receptors (ORs). To better understand the molecular mechanism of OR activation, we focused on chiral ( R )-muscone and other musk-smelling odorants due to their great importance and widespread use in perfumery and traditional medicine, as well as environmental concerns associated with bioaccumulation of musks with estrogenic/antiestrogenic properties. We experimentally and computationally examined the activation of human receptors OR5AN1 and OR1A1, recently identified as specifically responding to musk compounds. OR5AN1 responds at nanomolar concentrations to musk ketone and robustly to macrocyclic sulfoxides and fluorine-substituted macrocyclic ketones; OR1A1 responds only to nitromusks. Structural models of OR5AN1 and OR1A1 based on quantum mechanics/molecular mechanics (QM/MM) hybrid methods were validated through direct comparisons with activation profiles from site-directed mutagenesis experiments and analysis of binding energies for 35 musk-related odorants. The experimentally found chiral selectivity of OR5AN1 to ( R )- over ( S )-muscone was also computationally confirmed for muscone and fluorinated ( R )-muscone analogs. Structural models show that OR5AN1, highly responsive to nitromusks over macrocyclic musks, stabilizes odorants by hydrogen bonding to Tyr260 of transmembrane α-helix 6 and hydrophobic interactions with surrounding aromatic residues Phe105, Phe194, and Phe207. As a result, the binding of OR1A1 to nitromusks is stabilized by hydrogen bonding to Tyr258 along with hydrophobic interactions with surrounding aromatic residues Tyr251 and Phe206. Hydrophobic/nonpolar and hydrogen bonding interactions contribute, respectively, 77% and 13% to the odorant binding affinities, as shown by an atom-based quantitative structure–activity relationship model.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1983

Theoretical and software considerations for nonlinear dynamic analysis

In the finite element method for structural analysis, it is generally necessary to discretize the structural model into a very large number of elements to accurately evaluate displacements, strains, and stresses. As the complexity of the model increases, the number of degrees of freedom can easily exceed the capacity of present-day software system. Improvements of structural analysis software including more efficient use of existing hardware and improved structural modeling techniques are discussed. One modeling technique that is used successfully in static linear and nonlinear analysis is multilevel substructuring. This research extends the use of multilevel substructure modeling to include dynamic analysis and defines the requirements for a general purpose software system capable of efficient nonlinear dynamic analysis. The multilevel substructuring technique is presented, the analytical formulations and computational procedures for dynamic analysis and nonlinear mechanics are reviewed, and an approach to the design and implementation of a general purpose structural software system is presented.

Schmidt, R. J.↗
NASA NTRS1982

Identification of multivariable high performance turbofan engine dynamics from closed loop data

The multivariable instrumental variable/approximate maximum likelihood (IV/AML) method or recursive time-series analysis is used to identify the multivariable (four inputs-three outputs) dynamics of the Pratt and Whitney F100 engine. A detailed nonlinear engine simulation is used to determine linear engine model structures and parameters at an operating point using open loop data. Also, the IV/AML method is used in a direct identification mode to identify models from actual closed loop engine test data. Models identified from simulated and test data are compared to determine a final model structure and parameterization that can predict engine response for a wide class of inputs. The ability of the IV/AML algorithm to identify useful dynamic models from engine test data is assessed.

Merrill, W.↗
NASA NTRS1983

Identification of multivariable high performance turbofan engine dynamics from closed loop data

The multivariable instrumental variable/approximate maximum likelihood (IV/AML) method of recursive time-series analysis is used to identify the multivariable (four inputs-three outputs) dynamics of the Pratt and Whitney F100 engine. A detailed nonlinear engine simulation is used to determine linear engine model structures and parameters at an operating point using open loop data. Also, the IV/AML method is used in a direct identification made to identify models from actual closed loop engine test data. Models identified from simulated and test data are compared to determine a final model structure and parameterization that can predict engine response for a wide class of inputs. The ability of the IV/AML algorithm to identify useful dynamic models from engine test data is assessed. Previously announced in STAR as N82-20339

Merrill, W.↗
NASA NTRS1995

Sensitivity Analysis of Wing Aeroelastic Responses

Design for prevention of aeroelastic instability (that is, the critical speeds leading to aeroelastic instability lie outside the operating range) is an integral part of the wing design process. Availability of the sensitivity derivatives of the various critical speeds with respect to shape parameters of the wing could be very useful to a designer in the initial design phase, when several design changes are made and the shape of the final configuration is not yet frozen. These derivatives are also indispensable for a gradient-based optimization with aeroelastic constraints. In this study, flutter characteristic of a typical section in subsonic compressible flow is examined using a state-space unsteady aerodynamic representation. The sensitivity of the flutter speed of the typical section with respect to its mass and stiffness parameters, namely, mass ratio, static unbalance, radius of gyration, bending frequency, and torsional frequency is calculated analytically. A strip theory formulation is newly developed to represent the unsteady aerodynamic forces on a wing. This is coupled with an equivalent plate structural model and solved as an eigenvalue problem to determine the critical speed of the wing. Flutter analysis of the wing is also carried out using a lifting-surface subsonic kernel function aerodynamic theory (FAST) and an equivalent plate structural model. Finite element modeling of the wing is done using NASTRAN so that wing structures made of spars and ribs and top and bottom wing skins could be analyzed. The free vibration modes of the wing obtained from NASTRAN are input into FAST to compute the flutter speed. An equivalent plate model which incorporates first-order shear deformation theory is then examined so it can be used to model thick wings, where shear deformations are important. The sensitivity of natural frequencies to changes in shape parameters is obtained using ADIFOR. A simple optimization effort is made towards obtaining a minimum weight design of the wing, subject to flutter constraints, lift requirement constraints for level flight and side constraints on the planform parameters of the wing using the IMSL subroutine NCONG, which uses successive quadratic programming.

Issac, Jason Cherian↗
NASA NTRS1999

Rotationally Adaptive Flight Test Surface

Research on a new design of flutter exciter vane using adaptive materials was conducted. This novel design is based on all-moving aerodynamic surface technology and consists of a structurally stiff main spar, a series of piezoelectric actuator elements and an aerodynamic shell which is pivoted around the main spar. The work was built upon the current missile-type all-moving surface designs and change them so they are better suited for flutter excitation through the transonic flight regime. The first portion of research will be centered on aerodynamic and structural modeling of the system. USAF DatCom and vortex lattice codes was used to capture the fundamental aerodynamics of the vane. Finite element codes and laminated plate theory and virtual work analyses will be used to structurally model the aerodynamic vane and wing tip. Following the basic modeling, a flutter test vane was designed. Each component within the structure was designed to meet the design loads. After the design loads are met, then the deflections will be maximized and the internal structure will be laid out. In addition to the structure, a basic electrical control network will be designed which will be capable of driving a scaled exciter vane. The third and final stage of main investigation involved the fabrication of a 1/4 scale vane. This scaled vane was used to verify kinematics and structural mechanics theories on all-moving actuation. Following assembly, a series of bench tests was conducted to determine frequency response, electrical characteristics, mechanical and kinematic properties. Test results indicate peak-to-peak deflections of 1.1 deg with a corner frequency of just over 130 Hz.

Barrett, Ron↗
NASA NTRS1990

Integrated use of computer programs for analysis and optimization of aircraft structures

The objective is to present results from investigating the integrated use of five computer programs: ANALYZE, ASTROS, NASTRAN, OPTSTAT, and VAASEL for analysis and optimization of a given structure. The structure designated for study purposes was the F-15E vertical tail. The concept of integrated use is limited to the capability of using a NASTRAN structural model to run each of the other specified programs. This was actually accomplished in practice by converting a NASTRAN model of the designated structure into an appropriate analysis model. For optimization purposes, the torque-box of the F-15E vertical tail was used.

Moon, Young IN↗
DOE OSTI2012

Fluid structure interaction modelling for the vibration of tube bundles, part I: analysis of the fluid flow in a tube bundle

It is well known that a fluid may strongly influence the dynamic behaviour of a structure. Many different physical phenomena may take place, depending on the conditions: fluid flow, fluid at rest, little or high displacements of the structure. Inertial effects can take place, with lower vibration frequencies, dissipative effects also, with damping, instabilities due to the fluid flow (Fluid Induced Vibration). In this last case the structure is excited by the fluid. Tube bundles structures are very common in the nuclear industry. The reactor cores and the steam generators are both structures immersed in a fluid which may be submitted to a seismic excitation or an impact. In this case the structure moves under an external excitation, and the movement is influence by the fluid. The main point in such system is that the geometry is complex, and could lead to very huge sizes for a numerical analysis. Homogenization models have been developed based on the Euler equations for the fluid. Only inertial effects are taken into account. A next step in the modelling is to build models based on the homogenization of the Navier-Stokes equations. The papers presents results on an important step in the development of such model: the analysis of the fluid flow in a oscillating tube bundle. The analysis are made from the results of simulations based on the Navier-Stokes equations for the fluid. Comparisons are made with the case of the oscillations of a single tube, for which a lot of results are available in the literature. Different fluid flow pattern may be found, depending in the Reynolds number (related to the velocity of the bundle) and the Keulegan Carpenter number (related to the displacement of the bundle). A special attention is paid to the quantification of the inertial and dissipative effects, and to the forces exchanges between the bundle and the fluid. The results of such analysis will be used in the building of models based on the homogenization of the Navier-Stokes equations for the fluid. (authors)

42 ENGINEERING↗
DOE OSTI2019

NMR_DIFFSIM v. 1.0

The software generates and analyzes nuclear magnetic resonance spin diffusion simulations for the purpose of measuring domain sizes or spin diffusion constants in a heterogenous sample. Its primary capabilities are: 1. It solves the spin magnetization diffusion equation to simulate the results of a spin diffusion experiment using any structural input geometry, including structure models generated by molecular dynamics or other computational or experimental methods. 2. It compares the results of simulations on an input structure to experimental data, providing a data fitting algorithm to extract physical information from the experimental data via the simulation. 3. It can provide statistical measures to compare correlations between structural models, to determine domain clustering and connectedness, and to provide goodness-of-fit measures including chord length distributions, chi-squared values, Pearson coefficients and pair correlation functions. 4. It provides output reports, data files, and movies to visualize simulation results.

Sorte, Eric↗