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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Direct simulation of polymer drag reduction in free shear flows and vortex dipoles

One of the most efficient techniques for drag reduction is the injection of polymers near a wall which can achieve a reduction in drag up to 80 percent. Several experimental observations tend to indicate that polymers modify the turbulence structures within the buffer layer and show that the changes consist of a weakening of the strength of the streamwise vortices. In this paper, we investigate the effects of viscoelasticity on two different types of flows: the vortex dipole impinging walls to model streamwise vortices in a turbulent boundary layer and the mixing layer that represents free shear flows. For this purpose, we examined three different rheological models: the Oldroyd-B model, the Jeffrey's corotational model, and the FENE-P model.

Orlandi, P.↗
NASA NTRS1981

Finite element modeling of nonisothermal polymer flows

A finite element formulation designed to simulate polymer melt flows in which both conductive and convective heat transfer are important is described, and the numerical model is illustrated by means of computer experiments using extruder drag flow and entry flow as trial problems. Fluid incompressibility is enforced by a penalty treatment of the element pressures, and the thermal convective transport is modeled by conventional Galerkin and optimal upwind treatments.

Roylance, D.↗
NASA NTRS1991

Space environmental effects, materials, and NDE/NDI presentation to SSTAC/ARTS Review Committee

Viewgraphs are presented on space environmental effects, materials, and NDE/NDI for the integrated technology plan for the civil space program. Topics covered include: space materials; space durable polymers; simulated space environmental effects; space radiation effects on polymer matrix composites; advanced coatings for spacecraft; Long Duration Exposure Facility; meteoroid and debris velocity distribution; and space environmental effects.

Venneri, Samuel L.↗
NASA NTRS1995

Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

Jaffe, Richard↗
NASA NTRS2007

Polymer Composites Corrosive Degradation: A Computational Simulation

A computational simulation of polymer composites corrosive durability is presented. The corrosive environment is assumed to manage the polymer composite degradation on a ply-by-ply basis. The degradation is correlated with a measured pH factor and is represented by voids, temperature and moisture which vary parabolically for voids and linearly for temperature and moisture through the laminate thickness. The simulation is performed by a computational composite mechanics computer code which includes micro, macro, combined stress failure and laminate theories. This accounts for starting the simulation from constitutive material properties and up to the laminate scale which exposes the laminate to the corrosive environment. Results obtained for one laminate indicate that the ply-by-ply degradation degrades the laminate to the last one or the last several plies. Results also demonstrate that the simulation is applicable to other polymer composite systems as well.

Chamis, Christos C.↗
NASA NTRS2009

Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations

Atomistic models of epoxy polymers were built in order to assess the effect of structure at the nanometer scale on the resulting bulk properties such as elastic modulus and thermal conductivity. Atomistic models of both bulk polymer and carbon nanotube polymer composites were built. For the bulk models, the effect of moisture content and temperature on the resulting elastic constants was calculated. A relatively consistent decrease in modulus was seen with increasing temperature. The dependence of modulus on moisture content was less consistent. This behavior was seen for two different epoxy systems, one containing a difunctional epoxy molecule and the other a tetrafunctional epoxy molecule. Both epoxy structures were crosslinked with diamine curing agents. Multifunctional properties were calculated with the nanocomposite models. Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between the carbon nanotube and the surrounding epoxy matrix. These estimated values were used in a multiscale model in order to predict the thermal conductivity of a nanocomposite as a function of the nanometer scaled molecular structure.

Hinkley, J.A.↗
NASA NTRS2018

Molecular Dynamics Simulations of Liquid and Polymer Electrolytes for Energy Storage Devices

Advancing beyond current lithium-ion technology is necessary in order to enable energy storage devices for electric airplanes. Electrolyte stability is a key limiting factor, yet the design of improved electrolytes remains a formidable challenge. Molecular dynamics (MD) simulations are a powerful tool for studying electrolytes, since they can be used to evaluate structural, thermodynamic, and transport properties, and can provide molecular-level detail often inaccessible to experimental techniques. Our computational materials groups at the NASA Ames Research Center has developed models and methods to accurately simulate both liquid and polymer electrolytes.We report the results from atomistic MD simulations of several electrolyte materials, with lithium salts dissolved in ionic liquids, dimethoxyethane (DME), and polyethylene oxide (PEO). For improved accuracy, we employ polarizable models, where each atom is given an environment-dependent atomic dipole. The simulations accurately predict bulk transport properties, including viscosity, diffusion, and ionic conductivity, in quantitative agreement with available experimental data. Moreover, the simulations provide important insights into the solvation structure of the lithium ions.We also report the results from coarse-grained MD simulations of polyanion electrolytes. In order to more efficiently capture the longer length- and time-scales of these systems, we employ a generic bead-spring model. These simulations provide important insight into how the polymer chain architecture and ionic interaction strengths affect the ionic aggregation behavior and cation dynamics. Despite the simplicity of the model, the simulations yield qualitative agreement with experimental data for similar systems.

Abbott, Lauren J.↗
NASA NTRS1999

Aging Effects in Polymer Composites

Simulation of composites degradation due to aging are described. Laminate geometry, material properties, and matrix degradation states are specified as functions of position and time. Matrix shrinkage and property changes are modeled as functions of the degradation states. Aging effects at the laminate, ply, and micro levels are evaluated, to determine failure of any kind. The results obtained show substantial ply stress built up as a result of aging accompanied by comparable laminate strength degradation in matrix dominated composite strengths.

Chamis, Chistos C.↗
NASA NTRS2003

Tethers as Debris: Hydrocode Simulation of Impacts of Polymer Tether Fragments on Aluminum Plates

Tethers promise to find use in a variety of space applications. Despite being narrow objects, their great lengths result in them having large total areas. Consequently, tethers are very susceptible to being severed by orbital debris. Extensive work has been done designing tethers that resist severs by small debris objects, in order to lengthen their working lives. It is from this perspective that most recent work has considered the tether - debris question. The potential of intact tethers, or severed tether fragments, as debris, to pose a significant collision risk to other spacecraft has been less well studied. Understanding the consequences of such collisions is important in assessing the risks tethers pose to other spacecraft. This paper discusses the damage that polymer tethers may produce on aluminum plates, as revealed by hypervelocity impact simulations using the SPHC hydrodynamic code.

Evans, Steven W.↗
NASA NTRS2002

The Stress-strain Behavior of Polymer-Nanotube Composites from Molecular Dynamics Simulations

Stress-strain curves of polymer-carbon nanotube composites are derived from molecular dynamics simulations of a single-walled carbon nanotube embedded in polyethylene. A comparison is made between the response to mechanical loading of a composite with a long, continuous nanotube (replicated via periodic boundary conditions) and the response of a composite with a short, discontinuous nanotube. Both composites are mechanically loaded in the direction of and transverse to the NT axis. The long-nanotube composite shows an increase in the stiffness relative to the polymer and behaves anisotropically under the different loading conditions. The short-nanotube composite shows no enhancement relative to the polymer, most probably because of its low aspect ratio. The stress-strain curves are compared with rule-of-mixtures predictions.

Frankland, S. J. V.↗
NASA NTRS1971

Polymer formation in a simulated Jovian atmosphere.

Experimental investigation in which an attempt was made to fractionate the polymeric substances in a simulated Jovian atmosphere according to molecular weight, and to characterize them. It is pointed out that the substance obtained by discharge in methane and ammonia has often been assumed to be the substance responsible for the red color of Jupiter. The deposit formed on the reaction vessel really looks reddish. When the substance was fractionated according to the molecular weight, the color was darker the larger the molecular weight. However, the spectrum of the color was, whether by absorption or by the combination of scattering and fluorescence, indistinguishable regardless of the molecular weight of the fraction. In addition, the apparent color changes when the concentration varies. It would not be simple to identify the red substance in Jupiter.

Noda, H.↗
NASA NTRS1995

The effect of water on the thermal expansion behavior of FM5055 carbon phenolic

The effect of water on the thermal expansion behavior of FM5055 carbon phenolic is studied using a theory of mixtures approach. A partial pressure expression for the water constituent was obtained based upon certain assumptions regarding the thermodynamic state of water as it resides in the free volumes of the polymer. A simple constitutive model is used to simulate the polymer strain due to the application of the partial pressure of water. The resulting theory is applied to model the effect of moisture on the thermal expansion of FM5055 carbon phenolic specimens. The application of the theory results in calculated strains which were in close agreement with the measured strains.

Sullivan, Roy M.↗
NASA NTRS1992

Accelerated simulation of near-Earth-orbit polymer degradation

There is a need to simulate the near-Earth-orbit environmental conditions, and it is useful to be able to monitor the changes in physical properties of spacecraft materials. Two different methods for simulating the vacuum-ultraviolet (VUV) and soft X-ray near-Earth-orbit flux are presented. Also, methods for monitoring the changes in optical ultraviolet transmission and mass loss are presented. The results of exposures to VUV photons and charged particles on these materials are discussed.

Laue, Eric↗
NASA NTRSDate not supplied

Machine-Learned Committor Functions for Reactive Molecular Dynamics

Reactive molecular dynamics (MD) is a powerful tool for atomistic-scale modeling of a diverse range of chemical processes. However, scaling these simulations to large systems and long times scales remains a challenge because of the complexity of the potential energy function required. The authors previously developed a heuristic approach, called REACTER, that incorporates reactivity in MD simulations in a less general but much more computationally efficient manner. REACTER uses standard, fixed valence force fields as the underlying potentialenergy surface for describing all interatomic interactions but adds a procedure for enforcing user-defined reactions that occur when certain geometric constraints on relative atomic positions are satisfied. Further, these bonding changes can be accepted or rejected with a probability related tothe local thermal energy. This work seeks to generalize this approach by replacing the set of user defined geometric constraints and energetic criteria with a committor function that specifies the probability of a reaction occurring on the basis of the local atomic configuration. The committor function is a useful mathematical tool for modeling rare events but, unfortunately, is very difficult to compute for realistic systems in a general way. This work describes a method for approximating the committor function using a machine learning approach, specifically a deep neural network trained with data from reactive MD and DFT-based dynamics simulations. This network is coupled to the existing REACTER protocol, as implemented in the LAMMPS MD package, and used to make on-the-fly predictions of reaction probabilities without the more extensive user input previously required. The new method is demonstrated using the polymerization of polystyrene as a case study. Although very dependent on the quality and quantity of training data, machine-learned committor functions show promise as a method for incorporating reaction probability from higher level calculations into highly scalable MD simulations.

polymer simulations↗
NASA NTRS1988

Electronic materials high-T(sub c) superconductivity polymers and composites structural materials surface science and catalysts industry participation

The fifth year of the Center for Advanced Materials was marked primarily by the significant scientific accomplishments of the research programs. The Electronics Materials program continued its work on the growth and characterization of gallium arsenide crystals, and the development of theories to understand the nature and distribution of defects in the crystals. The High Tc Superconductivity Program continued to make significant contributions to the field in theoretical and experimental work on both bulk materials and thin films and devices. The Ceramic Processing group developed a new technique for cladding YBCO superconductors for high current applications in work with the Electric Power Research Institute. The Polymers and Composites program published a number of important studies involving atomistic simulations of polymer surfaces with excellent correlations to experimental results. The new Enzymatic Synthesis of Materials project produced its first fluorinated polymers and successfully began engineering enzymes designed for materials synthesis. The structural Materials Program continued work on novel alloys, development of processing methods for advanced ceramics, and characterization of mechanical properties of these materials, including the newly documented characterization of cyclic fatigue crack propagation behavior in toughened ceramics. Finally, the Surface Science and Catalysis program made significant contributions to the understanding of microporous catalysts and the nature of surface structures and interface compounds.

Source record↗
NASA NTRS2016

Stochastic-Strength-Based Damage Simulation Tool for Ceramic Matrix and Polymer Matrix Composite Structures

Stochastic-based, discrete-event progressive damage simulations of ceramic-matrix composite and polymer matrix composite material structures have been enabled through the development of a unique multiscale modeling tool. This effort involves coupling three independently developed software programs: (1) the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC), (2) the Ceramics Analysis and Reliability Evaluation of Structures Life Prediction Program (CARES/ Life), and (3) the Abaqus finite element analysis (FEA) program. MAC/GMC contributes multiscale modeling capabilities and micromechanics relations to determine stresses and deformations at the microscale of the composite material repeating unit cell (RUC). CARES/Life contributes statistical multiaxial failure criteria that can be applied to the individual brittle-material constituents of the RUC. Abaqus is used at the global scale to model the overall composite structure. An Abaqus user-defined material (UMAT) interface, referred to here as "FEAMAC/CARES," was developed that enables MAC/GMC and CARES/Life to operate seamlessly with the Abaqus FEA code. For each FEAMAC/CARES simulation trial, the stochastic nature of brittle material strength results in random, discrete damage events, which incrementally progress and lead to ultimate structural failure. This report describes the FEAMAC/CARES methodology and discusses examples that illustrate the performance of the tool. A comprehensive example problem, simulating the progressive damage of laminated ceramic matrix composites under various off-axis loading conditions and including a double notched tensile specimen geometry, is described in a separate report.

composite structures↗