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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)- block -poly(ε-caprolactone) (PEG- b -PCL) micelles

In order to provide the means to predict from molecular dynamics (MD) simulations the structures of copolymer-based micelles in solution, we developed coarse grain force field (CGq FF) parameters for poly(ethylene glycol) (PEG) and for poly(ε-caprolactone) (PCL). A key advance here is the use of quantum mechanics to train the parameters describing the non-bonded (NB) interactions between the CG beads. The functional forms are the same as the MARTINI CG FF so standard MD codes can be used. Our CGq FF describes well the experimentally observed properties for the polymer–air and polymer–water interfaces, indicating the accuracy of the NB interactions. Additionally, the structural properties (density, radius of gyration ( R g ), and end-to-end distance ( h )) match both experiment and all atom (AA) simulations. We illustrate the application of this CGq FF by following the formation of a spherical micelle from 250 chains of PEG 23 - b -PCL 9 diblock copolymer, each block with molecular weight of 1000 Daltons (10 500 beads, corresponding to 123 250 atoms), in a water box with 119 139 water beads (426 553 water molecules).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

Ares I-X: On the Threshold of Exploration

Ares I-X, the first flight of the Ares I crew launch vehicle, is less than a year from launch. Ares I-X will test the flight characteristics of Ares I from liftoff to first stage separation and recovery. The flight also will demonstrate the computer hardware and software (avionics) needed to control the vehicle; deploy the parachutes that allow the first stage booster to land in the ocean safely; measure and control how much the rocket rolls during flight; test and measure the effects of first stage separation; and develop and try out new ground handling and rocket stacking procedures in the Vehicle Assembly Building (VAB) and first stage recovery procedures at Kennedy Space Center (KSC) in Florida. All Ares I-X major elements have completed their critical design reviews, and are nearing final fabrication. The first stage--four-segment solid rocket booster from the Space Shuttle inventory--incorporates new simulated forward structures to match the Ares I five-segment booster. The upper stage, Orion crew module, and launch abort system will comprise simulator hardware that incorporates developmental flight instrumentation for essential data collection during the mission. The upper stage simulator consists of smaller cylindrical segments, which were transported to KSC in fall 2008. The crew module and launch abort system simulator were shipped in December 2008. The first stage hardware, active roll control system (RoCS), and avionics components will be delivered to KSC in 2009. This paper will provide detailed statuses of the Ares I-X hardware elements as NASA's Constellation Program prepares for this first flight of a new exploration era in the summer of 2009.

Davis, Stephan R.↗
NASA NTRS1991

Probabilistic composite analysis

Formal procedures are described which are used to computationally simulate the probabilistic behavior of composite structures. The computational simulation starts with the uncertainties associated with all aspects of a composite structure (constituents, fabrication, assembling, etc.) and encompasses all aspects of composite behavior (micromechanics, macromechanics, combined stress failure, laminate theory, structural response, and tailoring) optimization. Typical cases are included to illustrate the formal procedure for computational simulation. The collective results of the sample cases demonstrate that uncertainties in composite behavior and structural response can be probabilistically quantified.

Chamis, C. C.↗
NASA NTRS1978

Thermal performance evaluation of the Calmac (liquid) solar collector

The procedures used and the results obtained during the evaluation test program on the S. N. 1, (liquid) solar collector are presented. The flat plate collector uses water as the working fluid. The absorber plate is aluminum with plastic tubes coated with urethane black. The glazing consists of .040 in fiberglass reinforced polyester. The collector weight is 78.5 pounds with overall external dimensions of approximately 50.3in. x 98.3in. x 3.8in. The following information is given: thermal performance data under simulated conditions, structural behavior under static loading, and the effects of long term exposure to natural weathering. These tests were conducted using the MSFC Solar Simulator.

Usher, H.↗
NASA NTRS2011

Background and Pickup Ion Velocity Distribution Dynamics in Titan's Plasma Environment: 3D Hybrid Simulation and Comparison with CAPS T9 Observations

In this report we discuss the ion velocity distribution dynamics from the 3D hybrid simulation. In our model the background, pickup, and ionospheric ions are considered as a particles, whereas the electrons are described as a fluid. Inhomogeneous photoionization, electron-impact ionization and charge exchange are included in our model. We also take into account the collisions between the ions and neutrals. The current simulation shows that mass loading by pickup ions H(+); H2(+), CH4(+) and N2(+) is stronger than in the previous simulations when O+ ions are introduced into the background plasma. In our hybrid simulations we use Chamberlain profiles for the atmospheric components. We also include a simple ionosphere model with average mass M = 28 amu ions that were generated inside the ionosphere. The moon is considered as a weakly conducting body. Special attention will be paid to comparing the simulated pickup ion velocity distribution with CAPS T9 observations. Our simulation shows an asymmetry of the ion density distribution and the magnetic field, including the formation of the Alfve n wing-like structures. The simulation also shows that the ring-like velocity distribution for pickup ions relaxes to a Maxwellian core and a shell-like halo.

Lipatov, A. S.↗
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 NTRS2008

Transient Three-Dimensional Side Load Analysis of a Film Cooled Nozzle

Transient three-dimensional numerical investigations on the side load physics for an engine encompassing a film cooled nozzle extension and a regeneratively cooled thrust chamber, were performed. The objectives of this study are to identify the three-dimensional side load physics and to compute the associated aerodynamic side load using an anchored computational methodology. The computational methodology is based on an unstructured-grid, pressure-based computational fluid dynamics formulation, and a transient inlet history based on an engine system simulation. Ultimately, the computational results will be provided to the nozzle designers for estimating of effect of the peak side load on the nozzle structure. Computations simulating engine startup at ambient pressures corresponding to sea level and three high altitudes were performed. In addition, computations for both engine startup and shutdown transients were also performed for a stub nozzle, operating at sea level. For engine with the full nozzle extension, computational result shows starting up at sea level, the peak side load occurs when the lambda shock steps into the turbine exhaust flow, while the side load caused by the transition from free-shock separation to restricted-shock separation comes at second; and the side loads decreasing rapidly and progressively as the ambient pressure decreases. For the stub nozzle operating at sea level, the computed side loads during both startup and shutdown becomes very small due to the much reduced flow area.

Wang, Ten-See↗
NASA NTRS2001

Progressive Fracture of Composite Structures

This report includes the results of a research in which the COmposite Durability STRuctural ANalysis (CODSTRAN) computational simulation capabilities were augmented and applied to various structures for demonstration of the new features and verification. The first chapter of this report provides an introduction to the computational simulation or virtual laboratory approach for the assessment of damage and fracture progression characteristics in composite structures. The second chapter outlines the details of the overall methodology used, including the failure criteria and the incremental/iterative loading procedure with the definitions of damage, fracture, and equilibrium states. The subsequent chapters each contain an augmented feature of the code and/or demonstration examples. All but one of the presented examples contains laminated composite structures with various fiber/matrix constituents. For each structure simulated, damage initiation and progression mechanisms are identified and the structural damage tolerance is quantified at various degradation stages. Many chapters contain the simulation of defective and defect free structures to evaluate the effects of existing defects on structural durability.

Minnetyan, Levon↗
DOE OSTI2023

Dependence of simulated radiation damage on crystal structure and atomic misfit in metals

This study investigates the evolution of radiation damage in three metals in the low temperature and high radiant flux regime using molecular statics and a Frenkel pair accumulation method to simulate up to 2.0 displacements per atom. The metals considered include Fe, equiatomic CrCoNi, and a fictitious metal with similar bulk properties to the CrCoNi composed of a single atom type referred to as an A-atom. CrCoNi is found to sustain higher concentrations of dislocations than either the Fe or A-atom systems and more stacking faults than the A-atom system. The results suggest that the difference between the concentrations of vacancies and interstitials is substantially smaller for CrCoNi than the A-atom system, perhaps reflecting that the sink capture radius is smaller in CrCoNi due to the roughened potential energy landscape. A model that partitions the major contributions from defects to the stored energy is described, and serves to highlight a general need for higher fidelity approaches to point defect identification.

36 MATERIALS SCIENCE↗
NASA NTRS2009

Modeling and Simulation of Variable Mass, Flexible Structures

The advent of the new Ares I launch vehicle has highlighted the need for advanced dynamic analysis tools for variable mass, flexible structures. This system is composed of interconnected flexible stages or components undergoing rapid mass depletion through the consumption of solid or liquid propellant. In addition to large rigid body configuration changes, the system simultaneously experiences elastic deformations. In most applications, the elastic deformations are compatible with linear strain-displacement relationships and are typically modeled using the assumed modes technique. The deformation of the system is approximated through the linear combination of the products of spatial shape functions and generalized time coordinates. Spatial shape functions are traditionally composed of normal mode shapes of the system or even constraint modes and static deformations derived from finite element models of the system. Equations of motion for systems undergoing coupled large rigid body motion and elastic deformation have previously been derived through a number of techniques [1]. However, in these derivations, the mode shapes or spatial shape functions of the system components were considered constant. But with the Ares I vehicle, the structural characteristics of the system are changing with the mass of the system. Previous approaches to solving this problem involve periodic updates to the spatial shape functions or interpolation between shape functions based on system mass or elapsed mission time. These solutions often introduce misleading or even unstable numerical transients into the system. Plus, interpolation on a shape function is not intuitive. This paper presents an approach in which the shape functions are held constant and operate on the changing mass and stiffness matrices of the vehicle components. Each vehicle stage or component finite element model is broken into dry structure and propellant models. A library of propellant models is used to describe the distribution of mass in the fuel tank or Solid Rocket Booster (SRB) case for various propellant levels. Based on the mass consumed by the liquid engine or SRB, the appropriate propellant model is coupled with the dry structure model for the stage. Then using vehicle configuration data, the integrated vehicle model is assembled and operated on by the constant system shape functions. The system mode shapes and frequencies can then be computed from the resulting generalized mass and stiffness matrices for that mass configuration. The rigid body mass properties of the vehicle are derived from the integrated vehicle model. The coupling terms between the vehicle rigid body motion and elastic deformation are also updated from the constant system shape functions and the integrated vehicle model. This approach was first used to analyze variable mass spinning beams and then prototyped into a generic dynamics simulation engine. The resulting code was tested against Crew Launch Vehicle (CLV-)class problems worked in the TREETOPS simulation package and by Wilson [2]. The Ares I System Integration Laboratory (SIL) is currently being developed at the Marshall Space Flight Center (MSFC) to test vehicle avionics hardware and software in a hardware-in-the-loop (HWIL) environment and certify that the integrated system is prepared for flight. The Ares I SIL utilizes the Ares Real-Time Environment for Modeling, Integration, and Simulation (ARTEMIS) tool to simulate the launch vehicle and stimulate avionics hardware. Due to the presence of vehicle control system filters and the thrust oscillation suppression system, which are tuned to the structural characteristics of the vehicle, ARTEMIS must incorporate accurate structural models of the Ares I launch vehicle. The ARTEMIS core dynamics simulation models the highly coupled nature of the vehicle flexible body dynamics, propellant slosh, and vehicle nozzle inertia effects combined with mass and flexible body properties that vary significant with time during the flight. All forces that act on the vehicle during flight must be simulated, including deflected engine thrust force, spatially distributed aerodynamic forces, gravity, and reaction control jet thrust forces. These forces are used to excite an integrated flexible vehicle, slosh, and nozzle dynamics model for the vehicle stack that simulates large rigid body translations and rotations along with small elastic deformations. Highly effective matrix math operations on a distributed, threaded high-performance simulation node allow ARTEMIS to retain up to 30 modes of flex for real-time simulation. Stage elements that separate from the stack during flight are propagated as independent rigid six degrees of freedom (6DOF) bodies. This paper will present the formulation of the resulting equations of motion, solutions to example problems, and describe the resulting dynamics simulation engine within ARTEMIS.

Tobbe, Patrick A.↗
NASA NTRS1998

Development of a Probabilistic Dynamic Synthesis Method for the Analysis of Nondeterministic Structures

Accounting for the statistical geometric and material variability of structures in analysis has been a topic of considerable research for the last 30 years. The determination of quantifiable measures of statistical probability of a desired response variable, such as natural frequency, maximum displacement, or stress, to replace experience-based "safety factors" has been a primary goal of these studies. There are, however, several problems associated with their satisfactory application to realistic structures, such as bladed disks in turbomachinery. These include the accurate definition of the input random variables (rv's), the large size of the finite element models frequently used to simulate these structures, which makes even a single deterministic analysis expensive, and accurate generation of the cumulative distribution function (CDF) necessary to obtain the probability of the desired response variables. The research presented here applies a methodology called probabilistic dynamic synthesis (PDS) to solve these problems. The PDS method uses dynamic characteristics of substructures measured from modal test as the input rv's, rather than "primitive" rv's such as material or geometric uncertainties. These dynamic characteristics, which are the free-free eigenvalues, eigenvectors, and residual flexibility (RF), are readily measured and for many substructures, a reasonable sample set of these measurements can be obtained. The statistics for these rv's accurately account for the entire random character of the substructure. Using the RF method of component mode synthesis, these dynamic characteristics are used to generate reduced-size sample models of the substructures, which are then coupled to form system models. These sample models are used to obtain the CDF of the response variable by either applying Monte Carlo simulation or by generating data points for use in the response surface reliability method, which can perform the probabilistic analysis with an order of magnitude less computational effort. Both free- and forced-response analyses have been performed, and the results indicate that, while there is considerable room for improvement, the method produces usable and more representative solutions for the design of realistic structures with a substantial savings in computer time.

Brown, A. M.↗
NASA NTRS1987

Advances and trends in computational structural mechanics

The development status and applicational range of techniques in computational structural mechanics (CSM) are evaluated with a view to advances in computational models for material behavior, discrete-element technology, quality assessment, the control of numerical simulations of structural response, hybrid analysis techniques, techniques for large-scale optimization, and the impact of new computing systems on CSM. Primary pacers of CSM development encompass prediction and analysis of novel materials for structural components, computational strategies for large-scale structural calculations, and the assessment of response prediction reliability together with its adaptive improvement.

Noor, Ahmed K.↗
DOE OSTI2022

Simulation and characterization of cation disorder in ZnGeP 2

New optoelectronic materials are needed for improving the efficiency and reliability of devices such as solar cells. Cation ordering presents one means of controlling optoelectronic properties while introducing potential to also diversify the mineral constituents of electronic devices; however, the mechanisms of ordering are not yet well understood. To better understand cation ordering in a system integratable with current devices, we assess short- and long-range order parameters of ZnGeP 2 , a material closely lattice matched to Si. Structures are simulated using cluster-based Monte Carlo and first-principles calculations to compare structural distortions, periodicity, and local coordination environments in ZnGeP 2 to experimental data both from the literature and presented here. Comparing order parameters, we relate the transition in order parameters of ZnGeP 2 to that of ZnGeP 2 , discuss the reduction of band gaps with disorder, and show that traditional structural characterization alone is insufficient for understanding order in ZnGeP 2 .

14 SOLAR ENERGY↗
DOE OSTI2021

A deep learning interatomic potential developed for atomistic simulation of carbon materials

Interatomic potentials based on neural-network machine learning method have attracted considerable attention in recent years owing to their outstanding ability to balance the accuracy and efficiency in atomistic simulations. In this work, a neural-network potential (NNP) for carbon is generated to simulate the structural properties of various carbon structures. The potential is trained using a database consisting of crystalline and liquid structures obtained by the first-principles density functional theory (DFT) calculations. The developed potential accurately predicts the energies and forces in crystalline and liquid carbon structures, the energetic stability of defected graphene, and the structures of amorphous carbon as the function of density. As a result, the excellent accuracy and transferability of the NNP provide a promising tool for accurate atomistic simulations of various carbon materials with faster speed and much lower cost.

36 MATERIALS SCIENCE↗
NASA NTRS2016

An Immersed Boundary Method for Solving the Compressible Navier-Stokes Equations with Fluid Structure Interaction

An immersed boundary method for the compressible Navier-Stokes equation and the additional infrastructure that is needed to solve moving boundary problems and fully coupled fluid-structure interaction is described. All the methods described in this paper were implemented in NASA's LAVA solver framework. The underlying immersed boundary method is based on the locally stabilized immersed boundary method that was previously introduced by the authors. In the present paper this method is extended to account for all aspects that are involved for fluid structure interaction simulations, such as fast geometry queries and stencil computations, the treatment of freshly cleared cells, and the coupling of the computational fluid dynamics solver with a linear structural finite element method. The current approach is validated for moving boundary problems with prescribed body motion and fully coupled fluid structure interaction problems in 2D and 3D. As part of the validation procedure, results from the second AIAA aeroelastic prediction workshop are also presented. The current paper is regarded as a proof of concept study, while more advanced methods for fluid structure interaction are currently being investigated, such as geometric and material nonlinearities, and advanced coupling approaches.

Equations↗
NASA NTRSDate not supplied

Designing a Software Architecture for the Precision Assembly of Space Structures

As NASA’s space exploration and science missions expand in complexity, longevity, anddistance beyond earth’s orbit, Orbital Servicing, Assembly and Manufacturing (OSAM)technologies and concepts have become a critical area of ongoing research and innovation.Artemis’ Moon-to-Mars goals of building sustainable elements on and around the Moon andMars that allow our robots and astronauts to explore and conduct more scientific researchwill demand in situ resource utilization, construction, and maintenance to succeed. In-spaceAssembly (ISA), as a sub-component of OSAM, focuses on the on-orbit building or fabricationof mission infrastructure and payloads. One such ISA application is highlighted by the recentNASA In-Space Assembled Telescope (iSAT) study, which stated that the next generation ofspace observatories will exceed the fairing size of existing or even planned launch vehicles andISA has emerged as a viable approach for observatory assembly. Research efforts at NASALangley Research Center have led to the design of a novel TriTruss structural concept for themodular construction of large complex persistent platforms. The TriTruss design and otherdeveloping OSAM technologies enable larger and persistent space missions that would notbe possible with single-launch-sized structures. For example, 20 meter or larger telescopesor orbital platform applications. However, the increased complexity will require autonomousoperations for the construction and maintenance of long-term infrastructure to achieve missionsuccess. NASA’s Precision Assembly of Space Structures (PASS) project is focused on thestructural and autonomy capabilities required to construct an iSAT in deep space. PASSresearch efforts will develop and validate critical technologies needed for effective efficienton-orbit assembly that can be confidently adopted for future systems. PASS will utilize theTriTruss modules to demonstrate the autonomous modular assembly of a 20m-class iSAT mirrorbackbone structure including simulated mirrors and wiring harness. In this paper, we addressthe software and hardware design considerations, technologies, and challenges of designing arobust robotics framework for assembling modular space structures in support of In SpaceAssembly missions in general as well as for PASS specifically.

Benjamin N Kelley↗