Search NASA⌕ Search

SEARCH · Search NASA

Results for “polymer simulations”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Computational Simulation of the High Strain Rate Tensile Response of Polymer Matrix Composites

A research program is underway to develop strain rate dependent deformation and failure models for the analysis of polymer matrix composites subject to high strain rate impact loads. Under these types of loading conditions, the material response can be highly strain rate dependent and nonlinear. State variable constitutive equations based on a viscoplasticity approach have been developed to model the deformation of the polymer matrix. The constitutive equations are then combined with a mechanics of materials based micromechanics model which utilizes fiber substructuring to predict the effective mechanical and thermal response of the composite. To verify the analytical model, tensile stress-strain curves are predicted for a representative composite over strain rates ranging from around 1 x 10(exp -5)/sec to approximately 400/sec. The analytical predictions compare favorably to experimentally obtained values both qualitatively and quantitatively. Effective elastic and thermal constants are predicted for another composite, and compared to finite element results.

Goldberg, Robert K.↗
NASA NTRS2002

Predictions for Radiation Shielding Materials

Radiation from galactic cosmic rays (GCR) and solar particle events (SPE) is a serious hazard to humans and electronic instruments during space travel, particularly on prolonged missions outside the Earth s magnetic fields. Galactic cosmic radiation (GCR) is composed of approx. 98% nucleons and approx. 2% electrons and positrons. Although cosmic ray heavy ions are 1-2% of the fluence, these energetic heavy nuclei (HZE) contribute 50% of the long-term dose. These unusually high specific ionizations pose a significant health hazard acting as carcinogens and also causing microelectronics damage inside spacecraft and high-flying aircraft. These HZE ions are of concern for radiation protection and radiation shielding technology, because gross rearrangements and mutations and deletions in DNA are expected. Calculations have shown that HZE particles have a strong preference for interaction with light nuclei. The best shield for this radiation would be liquid hydrogen, which is totally impractical. For this reason, hydrogen-containing polymers make the most effective practical shields. Shielding is required during missions in Earth orbit and possibly for frequent flying at high altitude because of the broad GCR spectrum and during a passage into deep space and LunarMars habitation because of the protracted exposure encountered on a long space mission. An additional hazard comes from solar particle events (SPEs) which are mostly energetic protons that can produce heavy ion secondaries as well as neutrons in materials. These events occur at unpredictable times and can deliver a potentially lethal dose within several hours to an unshielded human. Radiation protection for humans requires safety in short-term missions and maintaining career exposure limits within acceptable levels on future long-term exploration missions. The selection of shield materials can alter the protection of humans by an order of magnitude. If improperly selected, shielding materials can actually increase radiation damage due to penetration properties and nuclear fragmentation. Protecting space-borne microelectronics from single event upsets (SEUs) by transmitted radiation will benefit system reliability and system design cost by using optimal shield materials. Long-term missions on the surface of the Moon or Mars will require the construction of habitats to protect humans during their stay. One approach to the construction is to make structural materials from lunar or Martian regolith using a polymeric material as a binder. The hydrogen-containing polymers are considerably more effective for radiation protection than the regolith, but the combination minimizes the amount of polymer to be transported. We have made composites of simulated lunar regolith with two different polymers, LaRC-SI, a high-performance polyimide thermoset, and polyethylene, a thermoplastic.

Kiefer, Richard L.↗
NASA NTRSDate not supplied

Alteration of Optical Properties in Polymer Materials under Low Earth Orbit (LEO) Space and Simulated Exposure

This paper provides an overview of the 16th Materials International Space Station Experiment (MISSE) project, conducted by a multiorganizational team of researchers. The orbital environment during the mission, including environmental sensors data and unexpected occurrences, are discussed. The research further examines the spectral changes in selected material, Kapton TF, exposed to low Earth orbit conditions during the mission. Optical images of the material taken during the mission were analyzed using a machine learning approach. This process involved the use of a Radial Basis Function network to extract reflectance spectra from RGB/IR images. The findings were then compared with lab-based experiments of identical materials subjected to simulated space weather conditions. This comprehensive study aids in making accurate predictions about the performance of materials in space, thereby improving the reliability and safety of future space missions.

Insulators↗
NASA NTRS2006

Structural Composites Corrosive Management by Computational Simulation

A simulation of corrosive management on polymer composites 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 managed 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.↗
DOE OSTI2025

Scaling Field-Theoretic Simulation for Multicomponent Mixtures with Neural Operators

Multicomponent polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures, molecular dynamics simulations are typically infeasible at the spatial scales required to study the stability of mesophase structure. Polymer field theories offer an attractive alternative, but analytical calculations are only tractable for mean-field theories and nearby perturbations, constraints that become especially problematic for fluctuation-induced effects such as coacervation. Here, we show that a recently developed technique for obtaining numerical solutions to partial differential equations based on operator learning, neural operators, lends itself to a highly scalable training strategy by parallelizing per-species operator maps. We illustrate the efficacy of our approach on six-component mixtures with randomly selected compositions and that it significantly outperforms the state-of-the-art pseudospectral integrators for field-theoretic simulations, especially as polymer lengths become long.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A transferable classical force field to describe glyme based lithium solvate ionic liquids

A non-polarizable force field for lithium (Li + ) and bis(trifluoromethanesulfonyl)imide (TFSI – ) ions solvated in diglyme at around 0.2 mol fraction salt concentration was developed based on ab initio molecular dynamics (AIMD) simulations and a modified polymer consistent force field model. A force–torque matching based scheme, in conjunction with a genetic algorithm, was used to determine the Lennard-Jones (LJ) parameters of the ion–ion and ion–solvent interactions. This force field includes a partial charge scaling factor and a scaling factor for the 1–4 interactions. The resulting force field successfully reproduces the radial distribution function of the AIMD simulations and shows better agreement compared to the unmodified force field. The new force field was then used to simulate salt solutions with glymes of increasing chain lengths and different salt concentrations. The comparison of the MD simulations, using the new force field, with experimental data at different salt concentrations and AIMD simulations on equimolar concentrations of the triglyme system demonstrates the transferability of the force field parameters to longer glymes and higher salt concentrations. Furthermore, the force field appears to reproduce the features of the experimental x-ray structure factors, suggesting accuracy beyond the first solvation shell, for equimolar salt solutions using both triglyme and tetraglyme as the solvent. Altogether, the new force field was found to accurately reproduce the molecular descriptions of LiTFSI-glyme systems not only at various salt concentrations but also with glymes of different chain lengths. Thus, the new force field provides a useful and accurate tool to perform in silico studies of this family of systems at the atomistic level.

25 ENERGY STORAGE↗
NASA NTRS2002

Computational Nanomechanics of Carbon Nanotubes and Composites

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Srivastava, Deepak↗
NASA NTRSDate not supplied

Galactic Cosmic Ray (GCR) Study of Dose Versus Depth for Eight UV-Curable Polymers

The scope of the research project is to synthesize new polymers for use by astronauts in space. The polymers would be created using the energies and particles in space (UV, X-Rays, electrons, etc.). To understand the effects of these energies and particles on polymers, eight known UV-curable polymers were researched and simulated in OLTARIS (On-Line Tool for the Assessment of Radiation In Space). Galactic Cosmic Rays (GCR) were incident on each material, and the Dose in Grays/day was calculated. Silicon was used as the standard detector.1 Polydimethylsiloxane was the most shielding material, and fluorinated ethylene propylene was the least shielding material.

Polymers↗
NASA NTRS1984

Processing study of a polyimidesulfone adhesive

An adhesive bonding process cycle study was performed for a polyimidesulfone (PISO2) recently developed as a promising structural adhesive. The high molecular weight, linear aromatic system possesses properties which make it attractive as a processable, low-cost material for elevated temperature applications. The results of a study to better understand the parameters that affect the adhesive properties of the polymer for titanium alloy adherends are detailed. These include the tape preparation, the use of a primer, and press and simulated autoclave processing conditions. The polymer was characterized using Fourier Transform Infrared Spectroscopy, glass transition temperature determination, flow measurements, and weight loss measurements. The adhesive's strength determined by lap shear strength tests was used to evaluate the effects of the bonding process variations. Higher lap shear strengths were obtained at room temperature when a primer (PISO2) was used; however, the results were the same at 232 C (450 F) with or without a primer. The use of a vacuum (simulated autoclave cycle) during titanium bonding produced similar lap shear strengths to those specimens bonded without a vacuum.

Progar, D. J.↗
NASA NTRS1992

Progressive fracture of polymer matrix composite structures: A new approach

A new approach independent of stress intensity factors and fracture toughness parameters has been developed and is described for the computational simulation of progressive fracture of polymer matrix composite structures. The damage stages are quantified based on physics via composite mechanics while the degradation of the structural behavior is quantified via the finite element method. The approach account for all types of composite behavior, structures, load conditions, and fracture processes starting from damage initiation, to unstable propagation and to global structural collapse. Results of structural fracture in composite beams, panels, plates, and shells are presented to demonstrate the effectiveness and versatility of this new approach. Parameters and guidelines are identified which can be used as criteria for structural fracture, inspection intervals, and retirement for cause. Generalization to structures made of monolithic metallic materials are outlined and lessons learned in undertaking the development of new approaches, in general, are summarized.

Chamis, C. C.↗
NASA NTRS1992

Progressive delamination in polymer matrix composite laminates: A new approach

A new approach independent of stress intensity factors and fracture toughness parameters has been developed and is described for the computational simulation of progressive delamination in polymer matrix composite laminates. The damage stages are quantified based on physics via composite mechanics while the degradation of the laminate behavior is quantified via the finite element method. The approach accounts for all types of composite behavior, laminate configuration, load conditions, and delamination processes starting from damage initiation, to unstable propagation, and to laminate fracture. Results of laminate fracture in composite beams, panels, plates, and shells are presented to demonstrate the effectiveness and versatility of this new approach.

Chamis, C. C.↗
DOE OSTI2026

Molecular insights into CO 2 -to-bicarbonate transformation in functionalized anion exchange ionomers for electrochemical separations

Bipolar membrane (BPM) electrochemical processes are a promising platform for carbon dioxide (CO 2 ) separations, but the molecular level thermodynamic and kinetic understanding of CO 2 -to-bicarbonate (HCO 3 − ) transformation remain poorly understood. This study employs a multiscale computational approach to systematically explore the adsorption and reactive transformation of CO 2 in five anion exchange ionomer systems. Classical molecular dynamics (MD) simulation results demonstrate that polymers with imidazolium groups significantly reduce CO 2 diffusion and enhance (OH − )–CO 2 interactions due to stronger electrostatic and π-interactions. Compared to the commonly used quaternary ammonium ionomers, imidazolium-functionalized ionomers show improved CO 2 proximity and interaction strength. Ab initio MD and density functional theory (DFT) calculations reveal that the benzyl-substituted imidazolium (IM-Ben) substantially reduces the energy barrier for HCO 3 − formation (∼72 meV lower) compared to the alkyl-substituted IM-nBu, while also mitigating imidazolium deprotonation under moderate hydration conditions. Transition state analysis shows IM-Ben forms more extensive hydrogen-bonding networks, which stabilize the transition state structure and contribute to a lower energy barrier for bicarbonate formation. These findings highlight the advantage of the adjacent benzyl moiety in enabling efficient CO 2 -to-bicarbonate transformation via hydrated hydroxide ion counterions, offering mechanistic insights and clear molecular design principles for optimizing anion exchange ionomers at bipolar membrane interfaces for electrochemical CO 2 separation applications.

Bipolar membranes, Reactive transformation of CO2,↗
DOE OSTI2025

A Combined Computational and Mathematical Analysis of Interconnect Fatigue Potential in Photovoltaic Modules

A finite element model of a 60-cell monocrystalline silicon glass-polymer photovoltaic module was simulated with ±1.0 kPa and ±2.4 kPa loads applied to the glass to calculate the deformation under load. Cell-to-cell displacements were used to approximate interconnect strain and stress. A mathematical fatigue cycle life relation was fitted to data for the interconnect material (copper), to generate a life prediction at each interconnect location based on the local stress means, reversal extents, and amplitudes. Interconnect stress was found to be significantly asymmetric about zero despite symmetric positive and negative module loads due to laminate thickness offsets about the neutral plane and the effects of module framing. Cycle life results indicated that interconnect fatigue failure was unlikely to occur over a 30-year lifetime of conservative wind and snow load cycles since the typical cell design feature of leaving some unconstrained length between the cell edge and first solder pad increases the effective gauge length and decreases the stress levels below the material endurance limit. Follow-up analyses found that 3.6 mm and 6.4 mm were the minimum unconstrained lengths required to survive the assumed lifetime of wind and snow cycles, respectively, confirming that typical industrial module constructions with 8–15 mm unconstrained lengths should survive conservatively. Notably, large magnitude, low-cycle snow loading was consistently the limiting factor requiring a longer unconstrained interconnect length. Finally, insights and workflows from this study inform module interconnection design limits for survival against mechanical fatigue in deployment environments.

14 SOLAR ENERGY↗
NASA NTRS1984

Processing study of a high temperature adhesive

An adhesive-bonding process cycle study was performed for a polyimidesulphone. The high molecular weight, linear aromatic system possesses properties which make it attractive as a processable, low-cost material for elevated temperature applications. The results of a study to better understand the parameters that affect the adhesive properties of the polymer for titanium alloy adherends are presented. These include the tape preparation, the use of a primer and press and simulated autoclave processing conditions. The polymer was characterized using Fourier transform infrared spectroscopy, glass transition temperature determination, flow measurements, and weight loss measurements. The lap shear strength of the adhesive was used to evaluate the effects of the bonding process variations.

Progar, D. J.↗
NASA NTRS1998

Robotic Arm Actuated by Electroactie Polymers

Actuators are used for many planetary and space applications. To meet the NASA goal to reduce the actuators size, mass, cost and power consumption, electroactie polymers (EAP) are being developed to induce large bending and longitudinal actuation strains.

Robotics electroactive polymers hand simulation ac↗