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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Multiscale Modeling of Thermoplastics Using Atomistic-informed Micromechanics

A multiscale model was developed for predicting the thermoelastic behavior of semi-crystalline thermoplastic materials for composite aerospace applications. At the highest scale containing the semi-crystalline spherulite in an amorphous matrix, the generalized method of cells, or high fidelity method of cells, was used to perform the homogenization calculations to obtain the effective properties. Models were developed assuming a cubic, or spherical shape, for the spherulite to understand if the morphology of the spherulite affects the effective thermoelastic properties. The generalized method of cells was used to model at the repeating unit cells at the subscales of the microstructure including the lamellae stacks and granular crystal blocks. The scales are integrated using the multiscale micromechanics method in the NASA Multiscale Analysis Tool. Data from molecular dynamics simulations were used as inputs for the amorphous and crystalline constituents. Convergence studies were performed to determine the best level of discretization for the repeating unit cell at the highest scale. Effective Young’s modulus, shear modulus, Poisson’s ratio, coefficient of thermal expansion, and thermal conductivity were predicted for polyether ether ketone and polyether ketone ketone, and very good agreement between the model utilizing the cubic spherulite and the experimental data, where available, was observed for polyether ketone ketone. Normalization of the data for the bulk polyether ketone ketone, against amorphous data, improved the predictions as compared to experimental data. Overall, the high fidelity method of cells predicted a stiffer response then the generalized method of cells as the crystallinity was increased. The shape of the spherulite had a minimal effect on the predicted bulk properties of the polymers.

thermoplastics↗
NASA NTRS1978

Molecular evolution of contracting clouds - Basic methods and initial results

The relationship between the dynamics of the interstellar gas and the thermal and chemical effects associated with interstellar molecules and dust is investigated. The evolution of a rather massive isolated initially diffuse cloud under self-gravity is studied, using the equations of hydrodynamics; only radial motions are considered, and the heat, chemical, and radiative-transfer equations are solved simultaneously with the hydrodynamic equations. The relevant chemistry is described along with the thermal model, the radiative-transfer process, and the numerical methods employed. Results for a contracting cloud are discussed in terms of the problem of initial conditions, the dynamical evolution of the cloud, its chemical and thermal evolution, time scales, and column densities. It is shown that the chemical evolution of a massive contracting diffuse cloud is sensitive to such physical properties as temperature and ion abundances, that warm and cool versions of a typical cloud evolve differently, and that the physical origin of this effect is the level of heating due to H2 formation on interstellar dust grains.

Gerola, H.↗
NASA NTRS1993

Molecular gas dynamics applied to low-thrust propulsion

The Direct Simulation Monte Carlo method is currently being applied to study flowfields of small thrusters, including both the internal nozzle and the external plume flow. The DSMC method is employed because of its inherent ability to capture nonequilibrium effects and proper boundary physics in low-density flow that are not readily obtained by continuum methods. Accurate prediction of both the internal and external nozzle flow is important in determining plume expansion which, in turn, bears directly on impingement and contamination effects.

Zelesnik, Donna↗
NASA NTRS1991

Surface disordering of Pb(110)

A molecular dynamics simulation of Pb(110), using embedded atom method energy functional and two-body potential derived for the purpose, shows that near 400 K the three surface layers begin to disorder well before the bulk (interior) layers. Transfer of atoms from the first subsurface layer to the surface layer occurs. Disordering propagates beyond the top three layers above 550 K, accompanied by formation of an adlayer and vacancies in the top three layers. Behavior of the two-dimensional layer structure factors indicates that disordering is anisotropic. Simulation results are consistent with experimental observations of surface roughening near 400 K and more extensive surface ordering above 525 K. Results are consistent with simulations for Ni and Al.

Tibbits, P.↗
NASA NTRS1999

Nano-Plasticity of Single-Wall Carbon Nanotubes Under Uniaxial Compression

Nano-plasticity of thin single-wall carbon nanotubes under uniaxial compression is investigated through generalized tight-binding molecular dynamics (GTBMD) and ab-initio electronic structure methods. A novel mechanism of nano-plasticity of carbon nanotubes under uniaxial compression is observed in which bonding geometry collapses from a graphitic (sp(sup 2)) to a localized diamond like (sp(sup 3)) reconstruction. The computed critical stress (approximately equals 153 G Pa) and the shape of the resulting plastic deformation is in good agreement with recent experimental observation of collapse and fracture of compressed carbon nanotubes in polymer composites.

Srivastava, Deepak↗
NASA NTRS2001

Thermodynamic Behavior of Nano-sized Gold Clusters on the (001) Surface

We have studied thermal expansion of the surface layers of the hexagonally reconstructed Au (001) surface using a classical Molecular Dynamics (MD) simulation technique with an Embedded Atomic Method (EAM) type many-body potential. We find that the top-most hexagonal layer contracts as temperature increases, whereas the second layer expands or contracts depending on the system size. The magnitude of expansion coefficient of the top layer is much larger than that of the other layers. The calculated thermal expansion coefficients of the top-most layer are about -4.93 x 10(exp -5)Angstroms/Kelvin for the (262 x 227)Angstrom cluster and -3.05 x 10(exp -5)Angstroms/Kelvin for (101 x 87)Angstrom cluster. The Fast Fourier Transform (FFT) image of the atomic density shows that there exists a rotated domain of the top-most hexagonal cluster with rotation angle close to 1 degree at temperature T less than 1000Kelvin. As the temperature increases this domain undergoes a surface orientational phase transition. These predictions are in good agreement with previous phenomenological theories and experimental studies.

Paik, Sun M.↗
NASA NTRS2008

New Developments in the Embedded Statistical Coupling Method: Atomistic/Continuum Crack Propagation

A concurrent multiscale modeling methodology that embeds a molecular dynamics (MD) region within a finite element (FEM) domain has been enhanced. The concurrent MD-FEM coupling methodology uses statistical averaging of the deformation of the atomistic MD domain to provide interface displacement boundary conditions to the surrounding continuum FEM region, which, in turn, generates interface reaction forces that are applied as piecewise constant traction boundary conditions to the MD domain. The enhancement is based on the addition of molecular dynamics-based cohesive zone model (CZM) elements near the MD-FEM interface. The CZM elements are a continuum interpretation of the traction-displacement relationships taken from MD simulations using Cohesive Zone Volume Elements (CZVE). The addition of CZM elements to the concurrent MD-FEM analysis provides a consistent set of atomistically-based cohesive properties within the finite element region near the growing crack. Another set of CZVEs are then used to extract revised CZM relationships from the enhanced embedded statistical coupling method (ESCM) simulation of an edge crack under uniaxial loading.

Saether, E.↗
NASA NTRS1985

The exact eigenfunctions and eigenvalues of a two-dimensional rigid rotor obtained using Gaussian wave packet dynamics

Exact eigenfunctions for a two-dimensional rigid rotor are obtained using Gaussian wave packet dynamics. The wave functions are obtained by propagating, without approximation, an infinite set of Gaussian wave packets that collectively have the correct periodicity, being coherent states appropriate to this rotational problem. This result leads to a numerical method for the semiclassical calculation of rovibrational, molecular eigenstates. Also, a simple, almost classical, approximation to full wave packet dynamics is shown to give exact results: this leads to an a posteriori justification of the De Leon-Heller spectral quantization method.

Reimers, J. R.↗
NASA NTRS1993

NTR plume modeling

Viewgraphs on nuclear thermal propulsion are presented. Topics covered include computational fluid dynamics (CFD) for plume analysis; molecular fluid dynamics; molecular CFD characteristics; direct-simulation Monte-Carlo (DSMC) method; integration of DSMC and Navier-Stokes computations; and density profiles.

Byers, D.↗
NASA NTRS2022

Resolving the fine structure in the energy landscapes of repeat proteins

Ankyrin (ANK) repeat proteins are coded by tandem occurrences of patterns with around 33 amino acids. They often mediate protein–protein interactions in a diversity of biological systems. These proteins have an elongated non-globular shape and often display complex folding mechanisms. This work investigates the energy landscape of representative proteins of this class made up of 3, 4 and 6 ANK repeats using the energy-landscape visualisation method (ELViM). By combining biased and unbiased coarse-grained molecular dynamics AWSEM simulations that sample conformations along the folding trajectories with the ELViM structure-based phase space, one finds a three-dimensional representation of the globally funnelled energy surface. In this representation, it is possible to delineate distinct folding pathways. We show that ELViMs can project, in a natural way, the intricacies of the highly dimensional energy landscapes encoded by the highly symmetric ankyrin repeat proteins into useful low-dimensional representations. These projections can discriminate between multiplicities of specific parallel folding mechanisms that otherwise can be hidden in oversimplified depictions.

Murilo N. Sanches↗
NASA NTRSDate not supplied

Computationally Guided Design of Polymer-Coated Microparticles as Reusable Materials

Long-duration space exploration missions and sustained lunar or Martian surface operations present greater demands for multifunctional and reusable materials. By scaling down the amount of material to be launched from Earth, both mission cost and risk can be reduced. In this regard, leveraging in-space manufacturing capabilities with reusable feedstock materials is an attractive option, as it will allow for articles to be generated on demand, utilized, and then recycled for additional use. NASA’s Enabling Sustained Presence Using Recyclables (ESPUR) project aims to develop reusable materials using polymer-coated microparticles that are bonded via reversible Diels-Alder reactions, where only modest heat is needed to trigger the reverse reaction and enable reuse. For proof-of-concept demonstration, research is currently focused on the fabrication of epoxy microparticles that contain a copoly(carbonate urethane) coating with maleimide and furan functionalities. Here, we discuss the integration of computational materials modeling approaches to help navigate the large design space in this development effort. We perform molecular dynamics (MD) simulations with atomistic and coarse-grained models of the copolymer, which allow us to evaluate the effects of design parameters like the molecular weight and composition on the molecular interactions and chain dynamics. We show how the properties change with the reversible bonds. We also leverage discrete element method (DEM) simulations to assess how microparticle design parameters like the size ratio and volume fraction can be tuned to increase the packing density and number of microparticle contacts to improve the mechanical properties. Our results demonstrate how computational tools can be used in close collaboration with experimental efforts to accelerate material design.

reusable materials↗
NASA NTRS2022

Multi-Scale Modelling of the Bound Metal Deposition Manufacturing of Ti6Al4V

Nonlinear shrinkage of the metal part during manufacturing by bound metal deposition, both on the ground and under microgravity, is considered. A multi-scale physics-based approach is developed to address the problem. It spans timescales from atomistic dynamics on the order of nanoseconds to full-part shrinkage on the order of hours. This approach enables estimation of the key parameters of the problem, including the widths of grain boundaries, the coefficient of surface diffusion, the initial redistribution of particles during the debinding stage, the evolution of the microstructure from round particles to densely-packed grains, the corresponding changes in the total and chemical free energies, and the sintering stress. The method has been used to predict shrinkage at the levels of two particles, of the filament cross-section, of the sub-model, and of the whole green, brown, and metal parts.

Nonlinear shrinkage↗
NASA NTRS1999

A Simulation to Study Speed Distributions in a Solar Plasma

We have carried out a numerical simulation of a plasma with characteristics similar to those found in the core of the Sun. Particular emphasis is placed on the Coulomb interaction between the ions and electrons, which could result in a relative velocity distribution different from the Maxwell-Boltzmann (MB) distribution generally assumed for a plasma. The fact that the distribution may not exactly follow the MB distribution could have very important consequences for a variety of problems in solar physics, especially the neutrino problem. Very briefly, the neutrino problem is that the observed neutrino detections from the Sun are smaller than what the standard solar theory predicts. In Section I we introduce the problem and in section II we discuss the approach to try to solve the problem: i.e., a molecular dynamics approach. In section III we provide details about the integration method, and any simplifications that can be applied to the problem. In section IV (the core of this report) we state our results. First for the specific case of 1000 particles and then for other cases with different number of particles. In section V we summarize our findings and state our conclusions. Sections VI VII and VIII provide the list of figures, reference material and acknowledgements respectively.

Cheeseman, Peter↗
NASA NTRS1999

A Simulation to Study Speed Distributions in a Solar Plasma

We (Peter Cheeseman of NASA Ames/Caelum Research) & Jose Luis Alvarellos of the SJSU Physics Department/SJSU Foundation.) have carried out a numerical simulation of a plasma with characteristics similar to those found in the core of the Sun. Particular emphasis is placed on the Coulomb interaction between the ions and electrons, which could result in a relative velocity distribution different from the Maxwell-Boltzmann (MB) distribution generally assumed for a plasma. The fact that the distribution may not exactly follow the MB distribution could have very important consequences for a variety of problems in solar physics, especially the neutrino problem. Very briefly. the neutrino problem is that the observed neutrino detections from the Sun are smaller than what the standard solar theory predicts. In Section 1 we introduce the problem and in section 2 we discuss the approach to try to solve the problem: i.e., a molecular dynamics approach. In section 3 we provide details about the integration method, and any simplifications that can be applied to the problem. In section 4 (the core of this report) we state our results, first for the specific case of 1000 particles and then for other cases with different number of particles. In section 5 we summarize our findings and state our conclusions. Sections 6 and 7 provide the list of figures, reference material and acknowledgments respectively.

Cheeseman, Peter↗
NASA NTRS2002

Research in Computational Astrobiology

We present results from several projects in the new field of computational astrobiology, which is devoted to advancing our understanding of the origin, evolution and distribution of life in the Universe using theoretical and computational tools. We have developed a procedure for calculating long-range effects in molecular dynamics using a plane wave expansion of the electrostatic potential. This method is expected to be highly efficient for simulating biological systems on massively parallel supercomputers. We have perform genomics analysis on a family of actin binding proteins. We have performed quantum mechanical calculations on carbon nanotubes and nucleic acids, which simulations will allow us to investigate possible sources of organic material on the early earth. Finally, we have developed a model of protobiological chemistry using neural networks.

Chaban, Galina↗
NASA NTRS2005

Multi-Scale Modeling of Cross-Linked Nanotube Materials

The effect of cross-linking single-walled carbon nanotubes on the Young's modulus of a nanotube-reinforced composite is modeled with a multi-scale method. The Young's modulus is predicted as a function of nanotube volume fraction and cross-link density. In this method, the constitutive properties of molecular representative volume elements are determined using molecular dynamics simulation and equivalent-continuum modeling. The Young's modulus is subsequently calculated for cross-linked nanotubes in a matrix which consists of the unreacted cross-linking agent. Two different cross-linking agents are used in this study, one that is short and rigid (Molecule A), and one that is long and flexible (Molecule B). Direct comparisons between the predicted elastic constants are made for the models in which the nanotubes are either covalently bonded or not chemically bonded to the cross-linking agent. At a nanotube volume fraction of 10%, the Young's modulus of Material A is not affected by nanotube crosslinking, while the Young's modulus of Material B is reduced by 64% when the nanotubes are cross-linked relative to the non-cross-linked material with the same matrix.

Frankland, S. J. V.↗
NASA NTRS2022

Building and Breaking Carbon Composites with REACTER

Carbon-based composites have become indispensable materials in aerospace and other high-performance applications, yet obtaining a detailed, nanoscale understanding of their morphology and failure mechanisms using only experimental methods remains a difficult challenge. REACTER is a versatile computational modeling tool for atomistic molecular dynamics simulations designed to model chemical reactions at the speed and length scales of classical force fields. In this work, several recent features of REACTER were applied to the creation and subsequent mechanical testing of two classes of carbon composites: carbon nanotube (CNT) composites and carbon fiber reinforced polymers (CFRP). A network of CNTs was grown dynamically using the new ‘create atoms’ feature of REACTER. The CNT filler was embedded into a polyarylacetylene (PAA) matrix by simulated in situ polymerization to obtain the final composite model. To generate the second class of carbon composite, fully carbonized (graphitic) carbon fiber morphologies were created by the method of Desai et al. [1], but using the advanced reaction constraints framework of REACTER. Two fiber models were created, representing a circular carbon fiber core and a flat surface, and similarly infiltrated with resin to obtain the final CFRP structure. Failure mechanisms were elucidated by simulating mechanically induced bond breaking, as characterized by third order DFT-based tight-binding simulations, via a reaction constraint on the total potential energy of the involved atoms.

Polymer↗
NASA NTRS2009

The Development of Directional Decohesion Finite Elements for Multiscale Failure Analysis of Metallic Polycrystals

Atomistic simulations of intergranular fracture have indicated that grain-scale crack growth in polycrystalline metals can be direction dependent. At these material length scales, the atomic environment greatly influences the nature of intergranular crack propagation, through either brittle or ductile mechanisms, that are a function of adjacent grain orientation and direction of crack propagation. Methods have been developed to obtain cohesive zone models (CZM) directly from molecular dynamics simulations. These CZMs may be incorporated into decohesion finite element formulations to simulate fracture at larger length scales. A new directional decohesion element is presented that calculates the direction of Mode I opening and incorporates a material criterion for dislocation emission based on the local crystallographic environment to automatically select the CZM that best represents crack growth. The simulation of fracture in 2-D and 3-D aluminum polycrystals is used to illustrate the effect of parameterized CZMs and the effectiveness of directional decohesion finite elements.

Saether, Erik↗