Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Dynamic polymer”

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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Evaluation of Common Thermoplastic Polymers in High-Pressure Cycling Hydrogen Under Ambient and Cold Environments as Applicable to the Hydrogen Infrastructure

Thermoplastic polymers are required to perform unfailingly under stringent conditions of changing pressures (35 MPa to 70 MPa) and temperatures (-40°C to +85°C) in storage and fueling operations. Although diffusivity in glassy polymers appear to be an order of magnitude lower than elastomers, polymer microstructural attributes such as degree of crystallinity and presence of polar and non-polar groups on the main chain with and without branching can play a substantial role in influencing their behaviors in hydrogen environments. In the work described here, the effect of high-pressure hydrogen cycling on PEEK, PTFE, PA11, HDPE, POM (and different commercial grades of these polymers) under ambient and cold (-40°C) conditions is addressed. Ex-situ characterization for polymer changes included density measurements for impact of hydrogen retention, hardness changes using nanoindentation, storage modulus and glass transition changes using dynamic mechanical and thermal analysis (DMTA), degree of crystallization with Differential Scanning Calorimetry (DSC) and tensile testing following ASTM D412. In other evaluations, solid-state nuclear magnetic resonance (NMR), attenuated total reflectance Fourier transform infra-red spectroscopy (ATRFTIR), X-ray diffraction (XRD), and X-ray CT results are presented. The overall impact of these evaluations is to establish a technical basis for the behaviors of common thermoplastics in cycling hydrogen environments under ambient and cold temperatures while establishing the relationship between polymer structure-based properties and hydrogen transport effects.

Menon, Nalini C.↗
DOE OSTI2024

Effect of Zwitterionic Additives on Solvation and Transport of Sodium and Potassium Cations in (Ethylene Oxide)10: A Molecular Dynamics Simulation Study

Sodium- (Na + ) and potassium- (K + ) ion batteries are cost-effective alternatives to lithium-ion (Li + ) batteries due to the abundant sodium and potassium resources. Solid polymer electrolytes (SPEs) are essential for safer and more efficient Na + and K + batteries because they often exhibit low ionic conductivity at room temperature. While zwitterionic (ZW) materials enhance Li+ battery conductivity, their potential for Na + and K + transport in batteries remains unexplored. In this study, we investigated the effect of three ZW molecules (ChoPO4, i.e., 2-methacryloyloxyethyl phosphorylcholine, ImSO3, i.e., sulfobetaine ethylimidazole, and ImCO2, i.e., carboxybetaine ethylimidazole) on the dissociation of Na + and K + coordination with ethylene oxide (EO) chains in EO-based electrolytes through molecular dynamics simulations. Our results showed that ChoPO4 possessed the highest cation–EO10 dissociation ability, while ImSO3 exhibited the lowest. Such dissociation ability correlated with the cation–ZW molecule coordination strength: ChoPO4 and ImSO3 showed the strongest and the weakest coordination with cations. However, the cation–ZW molecule coordination could slow the cationic diffusion. The competition of these effects resulted in accelerating or decelerating cationic diffusion. Our simulated results showed that ImCO2 enhanced Na + diffusion by 20%, while ChoPO4 and ImSO3 led to a 10% reduction. For K + , ChoPO4 reduced its diffusion by 40%, while ImCO2 and ImSO3 caused a similar decrease of 15%. These findings suggest that the ZW structure and the cationic size play an important role in the ionic dissociation effect of ZW materials.

25 ENERGY STORAGE↗
DOE OSTI2025

Solution‐Like Water Transport Across Molecular to Macroscopic Length Scales in Crosslinked Poly(Ethylene Glycol Diacrylate) Networks With Tailored Sidechains

Poly(ethylene glycol) (PEG)‐based materials, like PEG‐diacrylate (PEGDA), are prized for their hydrophilic, inert properties, and leveraged in hydrogels and as membrane mimics. While network chemistry is often tuned for selective transport and antifouling, fundamental understanding of water dynamics at the network surface and the impact on bulk transport is limited. We utilize Overhauser dynamic nuclear polarization (ODNP) to measure nanoscale water diffusivity near a tethered spin label at the water‐polymer surface and compare it to bulk water diffusivity from pulsed field gradient (PFG) NMR. Via active ester chemistry, spin labels and varied sidechain chemistries are introduced, modulating network hydrophilicity. Tuning network hydration through crosslinker content and functional groups further impacts water diffusivity. Results show rapid nanoscale water transport at the polymer surface, reflecting network volumetric water content, with further modulation by sidechain functionality. These findings demonstrate PEGDA's utility as a membrane mimic and the critical impact of network chemistry on water transport.

hydrogels↗
DOE OSTI2023

Multifunctional Chiral Chemically‐Powered Micropropellers for Cargo Transport and Manipulation

Practical applications of synthetic self-propelled nano and microparticles for microrobotics, targeted drug delivery, and manipulation at the nanoscale are rapidly expanding. However, fabrication limitations often hinder progress, resulting in relatively simple shapes and limited functionality. Here, taking advantage of 3D nanoscale printing, chiral micropropellers powered by the hydrogen peroxide reduction reaction are fabricated. Due to their chirality, the propellers exhibit multifunctional behavior controlled by an applied magnetic field: spinning in place (loitering), directed migration in the prescribed direction, capture, and transport of polymer cargo particles. Design parameters of the propellers are optimized by computation modeling based on mesoscale molecular dynamics. It is predicted by computer simulations, and confirmed experimentally, that clockwise rotating propellers attract each other and counterclockwise repel. These results shed light on how chirality and shape optimization enhance the functionality of synthetic autonomous micromachines.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Morphological Ordering of the Organic Layer for High-Performance Hybrid Thermoelectrics

Inorganic-organic hybrids, such as Te-PEDOT:PSS core/shell nanowires, have emerged as a class of promising thermoelectric materials with combined attributes of mechanical flexibility and low cost. However, the poorly understood structure-property relationship calls for further investigation for performance enhancement. Here, through precise treatments of focused electron beam irradiation and thermal annealing on individual Te-PEDOT:PSS nanowires, new, nonchemical mechanisms are introduced to specifically engineer the organic phase, and the measured results provide an unprecedented piece of evidence, confirming the dominant role of organic shell in charge transport. Paired with the Kang-Snyder model and molecular dynamics simulations, this work provides mechanistic insights in terms of heating-enabled morphological ordering of the polymer chains. The measured results show that thermal annealing on the 42 nm nanowire results in a ZT value of 0.78 at 450 K. In conclusion, through leveraging the interfacial self-assembly of the organic phase to construct a high electrical conductivity domain, this work lays out a clear framework for the development of next-generation soft thermoelectrics.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Multiscale Modeling of Thermal Conductivity of Polymer/Carbon Nanocomposites

Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between nanoparticles and amorphous and crystalline polymer matrices. Bulk thermal conductivities of the nanocomposites were then estimated using an established effective medium approach. To study functionalization, oligomeric ethylene-vinyl alcohol copolymers were chemically bonded to a single wall carbon nanotube. The results, in a poly(ethylene-vinyl acetate) matrix, are similar to those obtained previously for grafted linear hydrocarbon chains. To study the effect of noncovalent functionalization, two types of polyethylene matrices. -- aligned (extended-chain crystalline) vs. amorphous (random coils) were modeled. Both matrices produced the same interfacial thermal resistance values. Finally, functionalization of edges and faces of plate-like graphite nanoparticles was found to be only modestly effective in reducing the interfacial thermal resistance and improving the composite thermal conductivity

Clancy, Thomas C.↗
DOE OSTI2020

Role of Fast Dynamics in Conductivity of Polymerized Ionic Liquids

Polymerized ionic liquids (PolyILs) are promising candidates for a broad range of technologies. However, the relatively low conductivity of PolyILs at room temperature has strongly limited their applications. In this work, we provide new insights into the roles of various microscopic parameters controlling ion transport in these polymers, which are crucial for their rational design and practical applications. Using broadband dielectric spectroscopy and neutron and light scattering techniques, we found a clear connection between the activation energy for conductivity, fast dynamics, and high-frequency shear modulus in PolyILs at their glass transition temperature (T g ). In particular, our analysis reveals a correlation between conductivity and the amplitude of fast picosecond fluctuations at T g , suggesting the possible involvement of fast dynamics in lowering the energy barrier for ion conductivity. We also demonstrate that both the activation energy for ion transport and the amplitude of the fast fluctuations depend on the high-frequency shear moduli of PolyILs, thus identifying a practically important parameter for tuning conductivity. Finally, the parameters recognized in this work and their connection to the ionic conductivity of PolyILs set the stage for a deeper understanding of the mechanism of ion transport in PolyILs in the glassy state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Transition to turbulence in viscoelastic channel flow of dilute polymer solutions

The transition to turbulence in a plane Poiseuille flow of dilute polymer solutions is studied by direct numerical simulations of a finitely extensible nonlinear elastic fluid with the Peterlin closure. The range of Reynolds number ($Re$)$2000 \le Re \le 5000$is studied but with the same level of elasticity in viscoelastic flows. The evolution of a finite-amplitude perturbation and its effects on the transition dynamics are investigated. A viscoelastic flow begins transition at an earlier time than its Newtonian counterparts, but the transition time appears to be insensitive to polymer concentration in the dilute and semi-dilute regimes studied. Increasing polymer concentration, however, decreases the maximum attainable energy growth during the transition process. The critical or minimum perturbation amplitude required to trigger transition is computed. Interestingly, both Newtonian and viscoelastic flows follow almost the same power-law scaling of$Re^\gamma$with the critical exponent$\gamma \approx -1.25$, which is in close agreement with previous studies. However, a shift downward is observed for viscoelastic flow, suggesting that smaller perturbation amplitudes are required for the transition. A mechanism of the early transition is investigated by the evolution of wall-normal and spanwise velocity fluctuations and flow structure. The early growth of these fluctuations and the formation of quasi-streamwise vortices around low-speed streaks are promoted by polymers, hence causing an early transition. These vortical structures are found to support the critical exponent$\gamma \approx -1.25$. Once the transition process is completed, polymers play a role in dampening the wall-normal and spanwise velocity fluctuations and vortices to attain a drag-reduced state in viscoelastic turbulent flows.

Mechanics↗
DOE OSTI2021

Blending Polyurethane Thermosets Using Dynamic Urethane Exchange

Recycling crosslinked polyurethanes (PUs) is accomplished through mechanical or chemical processes that are energy-intensive or produce plastics of lesser value. Polymer recycling processes are notably intolerant of polymer mixtures, yet the ability to reprocess and compatibilize two or more crosslinked PUs together will make this process more amenable to mixed waste streams while offering an opportunity to tune the properties of the recycled polymer products. Here, we blend a rigid polyester PU and a soft polyether PU using twin-screw extrusion to yield materials with tunable mechanical properties based on the feed composition. Their material properties were compared to those of compression-molded reprocessed blends and blends where the monomers were mixed prior to synthesis. The extruded materials showed similar mechanical and thermal properties to newly prepared blends and had higher-value mechanical properties compared to the samples reprocessed via compression molding. The morphologies of the blends were observed using phase imaging via atomic force microscopy to show that there is less phase separation in the extruded materials compared to compression-molded blends. The mechanical properties of these materials were tunable from soft to elastomeric to rigid based on the feed composition, and this tunability was demonstrated through four consecutive reprocessing cycles, through which the mechanical properties were steadily varied from rigid to soft by incorporating increasing amounts of soft polyether PU material. Here, this blending method for reprocessing mixed waste compatibilizes different PUs and provides a means to tune the mechanical properties of a PU product, even if starting from waste streams of varying compositions. As such, this process represents an intriguing new approach for polymer reprocessing.

Extrusion↗
DOE OSTI2023

Simulations of Glass Transition and Mechanical Behavior of Off-Stoichiometric Crosslinked Polymers

Here, this work explores the influence of blend composition, network architecture, and hydrogen bonding on the material properties of crosslinked epoxy networks, focusing on the glass transition temperature (T g ) and Young’s modulus (Y). We used coarse-grained molecular dynamics simulations to simulate varying compositions of stiff and flexible components in epoxy monomer blends with varying excess of curative. We find that, without hydrogen bonding, networks of any composition show a monotonically increasing T g with decreasing excess curative, consistent with theory. In contrast, we find that when hydrogen bonding is introduced, the binary blend networks show significant enhancement in T g for lightly crosslinked systems. This result contributes to an explanation of the anomalous T g behavior observed experimentally in these systems. We further find that Y is generally enhanced by hydrogen bonds, especially below T g , demonstrating that hydrogen bonding has a significant influence on mechanical properties and can allow access to other desirable dynamic behavior, especially self-healing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Toward predictive permeabilities: Experimental measurements and multiscale simulation of methanol transport in Nafion

A polymer membrane's permeability to solutes determines its suitability for various applications: a permeability value is essential for predicting performance in diverse contexts. Using aqueous methanol permeation through Nafion as an example, we describe a methodology for determining membrane permeability that accounts for boundary layer effects and the possibility of swelling. For the materials and apparatus used herein, analysis of a permeance measurement and computational fluid dynamics simulations show that the mass transfer boundary layer is on the order of ones to tens of microns. Additionally, the data are used to develop and validate a multiscale model describing solute permeation through a hydrated membrane as a series of physical mechanistic steps: reversible adsorption from solution at the membrane interface, diffusion driven by a concentration gradient within the membrane, and reversible desorption into solution at the opposite membrane interface. The validated model is used to predict methanol transport across a solar-driven CO 2 reduction device and to assess the impact of polymer changes on the measured value. The approach of combining experimental data, computational fluid dynamics, and the mechanistic multiscale model is expected to provide more accurate analysis of membrane permeation data in cases with polymer swelling or unusual device geometries, among others.

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

Computationally guided synthesis of carbon coated mesoporous silica materials

Mesoporous silica materials (MSMs) are well-suited for biomedical applications due to their unique features, including a large surface area and tunable pore size. To enhance their durability, the small pores in MSMs are filled with carbon precursors and then carbonized to prevent them from interacting with unreacted silicic acid. Here, in this study, we synthesized and healed MSMs using a combination of non-reactive and reactive molecular dynamics (MD) simulations. The non-reactive MD simulation revealed that the self-assembly of Pluronic® L64 polymers in water resulted in nearly 80 % hydrogen bonds between the hydrophilic sections of the micelle and water. In the bond-boosted ReaxFF MD simulations, silicic acid precursors were condensed on the micelle surface, with over 60 % of them leading to the creation of periodic mesoporous silica within the system. Condensation of silicic acid precursors at 300 K with bond-boosting and at 1500 K without it both significantly promoted the polymerization of Si(OH) 4 , with the latter doubling the rate compared to the former. Subsequently, we healed the MSM surface by carbonizing carbon precursors inside an MSM pore. Polyethylene (PE) and high-rank lignite were identified as the most suitable precursors due to their ability to form turbostratic graphene structures. High-rank lignite exhibited the highest carbon conversion ratio to 6-membered rings, closely followed by PE, in the carbon ring formation analysis. Additionally, the production of gases, such as H 2 , increased significantly for PE at both 2200 K and 2600 K, indicating the conversion of a considerable portion of carbon into graphitic or turbostratic structures. The carbonization of PE primarily led to the formation of planar (sp 2 ) structures, while sucrose yielded the least planar structures. Finally, we studied the protective blocking of unreacted silicic acid precursor by considering a PET turbostratic graphene structure in a silica mesopore formed at 2600 K. The trajectory analysis showed that the surface of the silica was effectively coated with PET tar, preventing unreacted silicic acid from interacting with the inner silica pore surface. These findings offer valuable insights into the synthesis and carbonization-based healing processes of MSMs, enhancing their potential for various biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High strain-rate compression behavior of polymeric rod and plate Kelvin lattice structures

The compressive high strain-rate behavior of polymeric Kelvin lattice structures with rod-based or plate-based unit cells was investigated through experimental techniques and finite element simulations. Polymeric lattice structures with 5x5x5 unit cell geometries were manufactured on the millimeter scale using vat polymerization additive manufacturing and tested at low (0.001/s) and high (1000/s) strain-rates. High strain-rate experiments were performed and validated for a viscoelastic split-Hopkinson (Kolsky) pressure bar system (SHPB) coupled with high-speed imaging and digital image correlation (DIC). Experimental results at both low and high strain-rates show the formation of a localized deformation band which was more prevalent in low relative density specimens and low strain-rate experiments. Strain-rate effects of lattice specimens strongly correlate with effects of the base polymer material; both bulk polymer and lattice specimen demonstrated strain-rate hardening, strain-rate stiffening, and decreased fracture strain under dynamic loading. Results show mechanical failure properties and energy absorption depended strongly on the relative density of the lattice specimen and exhibited distinct scaling between relative density and geometry type (rod, plate) and loading rate. High relative density plate-lattices demonstrated inferior mechanical properties to rod-lattices; however, there exists a critical relative density for a given mechanical property (17%- 28%) below which plate-lattices outperform rod-lattices of similar mass. As a result, high strain-rate explicit finite element simulations were performed and showed good agreement with the mechanical failure trends and deformation modes observed in the experiments.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Passive damping for space truss structures

Theoretical and experimental studies of passive damping techniques in truss-type structures are presented, with emphasis on the use of viscoelastic damping in the parallel load path. The constraining member length is shown to be a convenient design variable for enhancing damping performance. Results are presented for integral damping members made of thin-wall aluminum tubes, concentric constraining members, and viscoelastic materials in a six-bay truss structure at low frequency and low dynamic strain conditions. Integral members with graphite/epoxy constraining members exhibited relatively low damping values due to the possible polymer interaction during the cocure stage.

Chen, Gun-Shing↗
NASA NTRS1982

Antimisting kerosene atomization and flammability

Various parameters found to affect the flammability of antimisting kerosene (Jet A + polymer additive) are investigated. Digital image processing was integrated into a technique for measurement of fuel spray characteristics. This technique was developed to avoid many of the error sources inherent to other spray assessment techniques and was applied to the study of engine fuel nozzle atomization performance with Jet A and antimisting fuel. Aircraft accident fuel spill and ignition dynamics were modeled in a steady state simulator allowing flammability to be measured as a function of airspeed, fuel flow rate, fuel jet Reynolds number and polymer concentration. The digital imaging technique was employed to measure spray characteristics in this simulation and these results were related to flammability test results. Scaling relationships were investigated through correlation of experimental results with characteristic dimensions spanning more than two orders of magnitude.

Fleeter, R.↗
DOE OSTI2021

Poly(vinyl alcohol) Hydrogels with Broad-Range Tunable Mechanical Properties via the Hofmeister Effect

Hydrogels, exhibiting wide applications in soft robotics, tissue engineering, implantable electronics, etc., often require sophisticately tailoring of the hydrogel mechanical properties to meet specific demands. For examples, soft robotics necessitates tough hydrogels; stem cell culturing demands various tissue-matching modulus; and neuron probes desire dynamically tunable modulus. Herein, a strategy to broadly alter the mechanical properties of hydrogels reversibly via tuning the aggregation states of the polymer chains by ions based on the Hofmeister effect is reported. An ultratough poly(vinyl alcohol) (PVA) hydrogel as an exemplary material (toughness 150 ± 20 MJ m -3 ), which surpasses synthetic polymers like poly(dimethylsiloxane), synthetic rubber, and natural spider silk is fabricated. With various ions, the hydrogel's various mechanical properties are continuously and reversibly in situ modulated over a large window: tensile strength from 50 ± 9 kPa to 15 ± 1 MPa, toughness from 0.0167 ± 0.003 to 150 ± 20 MJ m -3 , elongation from 300 ± 100% to 2100 ± 300%, and modulus from 24 ± 2 to 2500 ± 140 kPa. Importantly, the ions serve as gelation triggers and property modulators only, not necessarily required to remain in the gel, maintaining the high biocompatibility of PVA without excess ions. Overall, this strategy, enabling high mechanical performance and broad dynamic tunability, presents a universal platform for broad applications from biomedicine to wearable electronics.

36 MATERIALS SCIENCE↗