Continuum-Scale Battery Modeling for Space Applications
Discussing detailed modeling of Li-air and suggesting possible solutions for space.
Li-CO2↗
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Results for “continuum scale modeling”
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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Elastic Response and Failure Studies of Multi-Wall Carbon Nanotube Twisted Yarns
Experimental data on the stress-strain behavior of a polymer multiwall carbon nanotube (MWCNT) yarn composite are used to motivate an initial study in multi-scale modeling of strength and stiffness. Atomistic and continuum length scale modeling methods are outlined to illustrate the range of parameters required to accurately model behavior. The carbon nanotubes yarns are four-ply, twisted, and combined with an elastomer to form a single-layer, unidirectional composite. Due to this textile structure, the yarn is a complicated system of unique geometric relationships subjected to combined loads. Experimental data illustrate the local failure modes induced by static, tensile tests. Key structure-property relationships are highlighted at each length scale indicating opportunities for parametric studies to assist the selection of advantageous material development and manufacturing methods.
Gates, Thomas S.↗
Ranges of Applicability for the Continuum-beam Model in the Constitutive Analysis of Carbon Nanotubes: Nanotubes or Nano-beams?
Ranges of validity for the continuum-beam model, the length-scale effects and continuum assumptions are analyzed in the framework of scaling analysis of NT structure. Two coupled criteria for the applicability of the continuum model are presented. Scaling analysis of NT buckling and geometric parameters (e.g., diameter and length) is carried out to determine the key non-dimensional parameters that control the buckling strains and modes of NT buckling. A model applicability map, which represents two classes of NTs, is constructed in the space of non-dimensional parameters. In an analogy with continuum mechanics, a mechanical law of geometric similitude is presented for two classes of beam-like NTs having different geometries. Expressions for the critical buckling loads and strains are tailored for the distinct groups of NTs and compared with the data provided by the molecular dynamics simulations. Implications for molecular dynamics simulations and the NT-based scanning probes are discussed.
Harik, Vasyl Michael↗
Behavior of vortices generated by an advancing ejecta curtain in theory, in the laboratory, and on Mars
Several papers assess the interaction between an atmosphere and advancing ejecta to assess possible atmospheric processes affecting ejecta emplacement. Ejecta travel through an atmosphere in two modes: larger ejecta blocks follow ballistic trajectories unhindered by the atmosphere; finer ejecta are entrained in a turbulent basal cloud, which develops as the advancing ejecta curtain generates strong atmospheric winds. Laboratory experiments reveal that this cloud of fine ejecta produce ramparts, flow lobes, or radial scouring that superposes larger ballistic ejecta emplaced earlier. Martian, Venusian, and terrestrial ejecta facies can be interpreted in terms of processes observed in the laboratory with appropriate first-order corrections for scaling. A continuum model of the atmospheric flow around an advancing inclined plate simulated and reproduced some of the complex flow patterns observed in front and at the top of the curtain. Here we consider improvements to the model to compare quantitatively the approximate position of ejecta deposition (i.e., run-out distance) with laboratory experiments and Martian ejecta facies.
Barnouin, O. S.↗
Multiscale Modeling of Thermoplastics Using Atomistic-informed Micromechanics
A multiscale repeating unit cell model of a single spherulite containing four disparate length scales was developed to predict the thermoelastic behavior of semicrystalline thermoplastic materials for composite aerospace applications. The continuum level scales were fully coupled and modeled using the generalized method of cells and the high fidelity generalized method of cells micromechanics theories. Data from molecular dynamics simulations were used as inputs for the amorphous and crystalline constituents in the multiscale continuum models. 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, showing good agreement with the available experimental data from the open literature. Moreover, it is shown that predicted properties are fairly insensitive to the fidelity of the micromechanics model used at the highest continuum scale or the assumed shape of the spherulite.
thermoplastics↗
A New Concurrent Multiscale Methodology for Coupling Molecular Dynamics and Finite Element Analyses
The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.
Yamakov, Vesselin↗
An Embedded Statistical Method for Coupling Molecular Dynamics and Finite Element Analyses
The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.
Saether, E.↗
Micro-Mechanical Modeling of Ductile Fracture in Welded Aluminum-Lithium Alloys
This study describes a 3-D computational framework to model stable extension of a macroscopic crack under mode I conditions in ductile metals. Material separation occurs through a local fracture mechanism based on the growth and coalescence of micro voids dispersed in the material. The Gurson-Tvergaard plasticity model for void materials describes the eventual loss of material stress capacity under sustained loading. Fixed-sized computational cell elements defined on a thin layer adjacent to the crack plane provide an implicit length scale for continuum damage model. Outside this layer, the material remains undamaged by void growth, consistent with metallurgical observations. The key micro-mechanics parameters are D, the thickness of cell layer, and f 0 , the initial cell porosity.
Ahmed Ibrahim↗
Similarity and scale in catchment storm response
Until recently, very little progress had been made in understanding the relationship between small-scale variability of topography, soil, and rainfalls and the storm response seen at the catchment scale. The work reviewed here represents the first attempt at a systematic theoretical framework for such understanding in the context of surface runoff generation by different processes. The parameterization of hydrological processes over a range of scales is examined, and the concept of the 'representative elementary area' (REA) is introduced. The REA is a fundamental scale for catchment modeling at which continuum assumptions can be applied for the spatially variable controls and parameters, and spatial patterns no longer have to be considered explicitly. The investigation of scale leads into the concept of hydrologic similarity in which the effects of the environmental controls on runoff generation and flood frequency response be investigated independently of catchment scale. The paper reviews the authors' initial results and hopefully will motivate others to also investigate the issues of hydrologic scale and similarity.
Wood, Eric F.↗
Photometric Studies of Heat Flow at the Photosphere
Continuum photometry is carried out and the results of comparing these observations with models of photospheric heat flow are described. The main results are: (1) a possible detection of weak bright rings around some spot penumbrae; (2) no evidence is found for large scale photospheric brightness inhomogeneities exceeding 2-3 K which places tighter constraints on models of global scale convection; (3) supergranular scale continuum structures observed across the photosphere appear mainly due to random clumping of granules; (4) the one case observed of a sunspot emergence shows no thermal shadow exceeding 1.5 K rms one day prior to umbra appearance; (5) network and faculae are found to show a small excess brightness even at mu = 1, so detection of faculae at mu = 1 by differential photometry indicates a gentler temperature gradient near tau = 1 in the facular (relative to cell) atmosphere; (6) the limb darkening study shows no significant global variations to within 0.1% rms.
Foukal, P.↗
Pre- and postperihelon abundances of gas and dust in comet Halley
Photometrically calibrated spectra of comet P/Halley (1986 III) were recorded between 1985 September 12-1986 June 10 using the Ohio State University Image Dissector Scanner on the Perkins 72 inch telescope at the Lowell Observatory. Column densities of CN, C3, CH, C2, and NH2 were calculated from measured fluxes in these spectra, and molecular scale lengths were deduced from the radial distribution of CN, C3, C2, and NH2. Production rates were computed using the new scale lengths and a Haser model analysis. Continuum emission at 4260 A was used to derive gas-to-dust ratios. The data indicate than comet Halley was approximately 2-5 times more abundant in gas and dust at postperihelion than preperihelion. On 1986 June 8 we observed the onset of a cometary ourburst which appeared very strong in dust production. The gas-to-dust ratios appeared to be subject to changes as a result of short-term outbursts but otherwise did not exhibit any systematic dependence on heliocentric distance. Reflectivity gradients of the continuum were also measured from the spectra. While most of the continua were red, blue continua were also observed which may be correlated with dust outbursts.
Womack, Maria↗
Mesoscale Computational Investigation of Shocked Heterogeneous Materials with Application to Large Impact Craters
The propagation of shock waves through target materials is strongly influenced by the presence of small-scale structure, fractures, physical and chemical heterogeneities. Pre-existing fractures often create craters that appear square in outline (e.g. Meteor Crater). Reverberations behind the shock from the presence of physical heterogeneity have been proposed as a mechanism for transient weakening of target materials. Pre-existing fractures can also affect melt generation. In this study, we are attempting to bridge the gap in numerical modeling between the micro-scale and the continuum, the so-called meso-scale. To accomplish this, we are developing a methodology to be used in the shock physics hydrocode (CTH) using Monte-Carlo-type methods to investigate the shock properties of heterogeneous materials. By comparing the results of numerical experiments at the micro-scale with experimental results and by using statistical techniques to evaluate the performance of simple constitutive models, we hope to embed the effect of physical heterogeneity into the field variables (pressure, stress, density, velocity) allowing us to directly imprint the effects of micro-scale heterogeneity at the continuum level without incurring high computational cost.
Crawford, D. A.↗
Photodissociation Regions in the Interstellar Medium of Galaxies
The interstellar medium of galaxies is the reservoir out of which stars are born and into which stars inject newly created elements as they age. The physical properties of the interstellar medium are governed in part by the radiation emitted by these stars. Far-ultraviolet (6 eV less than h(nu) less than 13.6 eV) photons from massive stars dominate the heating and influence the chemistry of the neutral atomic gas and much of the molecular gas in galaxies. Predominantly neutral regions of the interstellar medium in which the heating and chemistry are regulated by far ultraviolet photons are termed Photo-Dissociation Regions (PDRs). These regions are the origin of most of the non-stellar infrared (IR) and the millimeter and submillimeter CO emission from galaxies. The importance of PDRs has become increasingly apparent with advances in IR and submillimeter astronomy. The IR emission from PDRs includes fine structure lines of C, C+, and O; rovibrational lines of H2, rotational lines of CO; broad middle features of polycyclic aromatic hydrocarbons; and a luminous underlying IR continuum from interstellar dust. The transition of H to H2 and C+ to CO occurs within PDRs. Comparison of observations with theoretical models of PDRs enables one to determine the density and temperature structure, the elemental abundances, the level of ionization, and the radiation field. PDR models have been applied to interstellar clouds near massive stars, planetary nebulae, red giant outflows, photoevaporating planetary disks around newly formed stars, diffuse clouds, the neutral intercloud medium, and molecular clouds in the interstellar radiation field-in summary, much of the interstellar medium in galaxies. Theoretical PDR models explain the observed correlations of the [CII] 158 microns with the COJ = 1-0 emission, the COJ = 1-0 luminosity with the interstellar molecular mass, and the [CII] 158 microns plus [OI] 63 microns luminosity with the IR continuum luminosity. On a more global scale, MR models predict the existence of two stable neutral phases of the interstellar medium, elucidate the formation and destruction of star-forming molecular clouds, and suggest radiation-induced feedback mechanisms that may regulate star formation rates and the column density of gas through giant molecular clouds.
Hollenbach, David J.↗
Photodissociation Regions
The interstellar medium of galaxies is the reservoir out of which stars are born and into which stars inject newly created elements as they age. The physical properties of the interstellar medium are governed in part by the radiation emitted by these stars. Far-ultraviolet (6 eV< hNu < 13.6 eV) photons from massive stars dominate the heating and influence the chemistry of the neutral atomic gas and much of the molecular gas in galaxies. Predominantly neutral regions of the interstellar medium in which the heating and chemistry are regulated by far ultraviolet photons are termed Photodissociation Regions (PDRs). These regions are the origin of most of the non-stellar infrared (IR) and the millimeter and submillimeter CO emission from galaxies. The importance of PDRs has become increasingly apparent with the advances in IR and submillimeter astronomy. The IR emission from PDRs includes fine structure lines of C, C(+) and O; rovibrational lines of H2; rotational lines of CO; broad mid-IR features of polycyclic aromatic hydrocarbons; and a luminous underlying IR continuum from interstellar dust. The transition of H to H2 and C(+) to CO occurs within PDRs. Comparison of observations with theoretical models of PDRs enables one to determine the density and temperature structure, the elemental abundances, the level of ionization, and the radiation field. PDR models have been applied to interstellar clouds near massive stars, planetary nebulae, red giant outflows, photoevaporating planetary disks around newly formed stars, diffuse clouds, the neutral intercloud medium, and molecular clouds in the interstellar radiation field-in summary, much of the interstellar medium in galaxies. Theoretical PDR models explain the observed correlations of the [CII] 158, micrometers with the CO J=1-0 emission, the CO J=1-0 luminosity with the interstellar molecular mass, and the [CII] 158 micrometers plus [OI] 63 micrometers luminosity with the IR continuum luminosity. On a more global scale, PDR models predict the existence of two stable neutral phases of the interstellar medium, elucidate the formation and destruction of star-forming molecular clouds, and suggest radiation-induced feedback mechanisms that may regulate star formation rates and the column density of gas through giant molecular clouds.
Hollenbach, David J.↗
Multi-Scale Modeling of Liquid Phase Sintering Affected by Gravity: Preliminary Analysis
A multi-scale simulation concept taking into account impact of gravity on liquid phase sintering is described. The gravity influence can be included at both the micro- and macro-scales. At the micro-scale, the diffusion mass-transport is directionally modified in the framework of kinetic Monte-Carlo simulations to include the impact of gravity. The micro-scale simulations can provide the values of the constitutive parameters for macroscopic sintering simulations. At the macro-scale, we are attempting to embed a continuum model of sintering into a finite-element framework that includes the gravity forces and substrate friction. If successful, the finite elements analysis will enable predictions relevant to space-based processing, including size and shape and property predictions. Model experiments are underway to support the models via extraction of viscosity moduli versus composition, particle size, heating rate, temperature and time.
Olevsky, Eugene↗
A Statistical Approach for the Concurrent Coupling of Molecular Dynamics and Finite Element Methods
Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, increasing the size of the MD domain quickly presents intractable computational demands. A robust approach to surmount this computational limitation has been to unite continuum modeling procedures such as the finite element method (FEM) with MD analyses thereby reducing the region of atomic scale refinement. The challenging problem is to seamlessly connect the two inherently different simulation techniques at their interface. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the typical boundary value problem used to define a coupled domain. The method uses statistical averaging of the atomistic MD domain to provide displacement interface boundary conditions to the surrounding continuum FEM region, which, in return, generates interface reaction forces applied as piecewise constant traction boundary conditions to the MD domain. The two systems are computationally disconnected and communicate only through a continuous update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM) as opposed to a direct coupling method where interface atoms and FEM nodes are individually related. The methodology is inherently applicable to three-dimensional domains, avoids discretization of the continuum model down to atomic scales, and permits arbitrary temperatures to be applied.
Saether, E.↗
Multi-Scale Modeling of a Graphite-Epoxy-Nanotube System
A multi-scale method is utilized to determine some of the constitutive properties of a three component graphite-epoxy-nanotube system. This system is of interest because carbon nanotubes have been proposed as stiffening and toughening agents in the interlaminar regions of carbon fiber/epoxy laminates. The multi-scale method uses molecular dynamics simulation and equivalent-continuum modeling to compute three of the elastic constants of the graphite-epoxy-nanotube system: C11, C22, and C33. The 1-direction is along the nanotube axis, and the graphene sheets lie in the 1-2 plane. It was found that the C11 is only 4% larger than the C22. The nanotube therefore does have a small, but positive effect on the constitutive properties in the interlaminar region.
Frankland, S. J. V.↗
Computational Materials Research
Computational Materials aims to model and predict thermodynamic, mechanical, and transport properties of polymer matrix composites. This workshop, the second coordinated by NASA Langley, reports progress in measurements and modeling at a number of length scales: atomic, molecular, nano, and continuum. Assembled here are presentations on quantum calculations for force field development, molecular mechanics of interfaces, molecular weight effects on mechanical properties, molecular dynamics applied to poling of polymers for electrets, Monte Carlo simulation of aromatic thermoplastics, thermal pressure coefficients of liquids, ultrasonic elastic constants, group additivity predictions, bulk constitutive models, and viscoplasticity characterization.
Hinkley, Jeffrey A.↗