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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 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Modeling the Nonlinear Rheology of Polymer Additive Manufacturing

This report summarizes molecular and continuum simulation studies focused on developing physics - based predictive models for the evolution of polymer molecular order during the nonlinear processing flows of additive manufacturing. Our molecular simulations of polymer elongation flows identified novel mechanisms of fluid dissipation for various polymer architectures that might be harnessed to enhance material processability. In order to predict the complex thermal and flow history of polymer realistic additive manufacturing processes, we have developed and deployed a high - performance mesh - free hydrodynamics module in Sandia's LAMMPS software. This module called RHEO – short for Reproducing Hydrodynamics and Elastic Objects – hybridizes an updated - Lagrange reproducing - kernel method for complex fluids with a bonded particle method (BPM) to capture solidification and solid objects in multiphase flows. In combination, our two methods allow rapid, multiscale characterization of the hydrodynamics and molecular evolution of polymers in realistic processing geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Using Crystallization to Control Filler Dispersion and Vice Versa in Polymer Nanocomposites

Our overall goal was to exploit our ability to control the spatial dispersion of spherical nanoparticles in a semicrystalline polymer matrix to tune the properties of the resulting nanocomposite. In particular, our two tasks were: Hierarchically organize spherical nanoparticles into unique morphologies by varying the ratio of the polymer crystallization rate to the filler diffusion rate during matrix solidification. Organize nanoparticles in the matrix melt into superstructrues as a means to tailor polymer crystallization rates, and potentially the crystal structure and/or morphology of the semicrystalline matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Self-assembly of cocontinuous nanostructured copolymer templates with compositional and architectural dispersity. Final Report

Cocontinuous nanostructured materials in which multiple domains of different materials simultaneously span three dimensional space offer opportunities to achieve combined properties not possible with a single homogeneous material. These architectures have importance in a broad range of energy-relevant technologies including batteries, supercapacitors, fuel cells, separation membranes, and catalysts. Achieving such structures in polymeric materials has been of long-standing interest in the field, due to both the inherently attractive properties of cocontinuous polymer morphologies as well as their ability to serve as templates for other functional nanostructured materials. Our work on this project has established that randomly-linked polymer architectures constructed from two immiscible polymer strands provide robust and highly tunable approaches to disordered cocontinuous nanostructures. In particular, we developed a detailed understanding of how the parameters (linker functionality and strand length, asymmetry, and dispersity) of randomly-linked networks controlled the breadth of the cocontinuous window over which both phases remain percolated. We further characterized how these nanostructures undergo orientation, while retaining cocontinuity, under mechanical deformation. We also compared their behavior to that of random multi-block polymers of linear architecture, which show similar propensity to form disordered nanostructures, albeit over narrower ranges of parameter space. Finally, we have explored the development of functional polymer nanostructures and composites based in part on the fundamental understanding obtained via this project.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Advanced Algal Biofoundries for the Production of Polyurethane Precursors [Abstract]

The collaboration between PNNL, LBNL, and UCSD will develop novel algae bioproduction platforms for the generation of polymer precursors. To achieve this, we will design and construct genetic tools for enhanced production of target chemicals. Biosensors will be developed to detect target chemical production. We will expand our knowledge of metabolic and regulatory systems that control or inhibit biosynthesis of the target molecules, and use this knowledge base to optimize production titers. Finally, we will integrate the knowledge gained from each activity to produce a set of the most promising production strains used to demonstrate the economic viability of producing polymer precursors in algal bioproduction platforms at scale under either heterotrophic or photosynthetic growth.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Understanding and controlling the fundamental photochemistry of protonic solar energy conversion (Final Scientific/Technical Report)

The selectivity and activity of most fuel-forming reactions are tunable by the concentration of electrons, holes, protons, and/or hydroxides. That is one reason why traditional solar energy conversion processes are used to drive these reactions, where light directly increases the concentration of electrons and holes. We, instead, took a different approach, using light to increase the concentration of protons and/or hydroxides. For this, we leveraged photophysical and solid-state physics theories, techniques, and design strategies previously developed for the study of traditional solar energy conversion processes. We designed and fabricated several materials platforms based on molecular photoacid and photobase dyes coupled with ion-exchange polymer membranes and assessed their fundamental photoelectrochemistry. We demonstrated control over built-in electric potentials, photovoltages, proton-transfer kinetics, and efficiency limits to our approach. Understanding the basic science of these dye-sensitized protonic membranes and their photochemical mechanisms is of use to the DOE-relevant processes of solar photochemical fuel formation, solar photodialytic desalination, and solar cells. Moreover, functional materials that we developed from this project may be of use to several broad-reaching fields and may provide the foundation for a completely new, inexpensive, and robust solar energy conversion technology.

14 SOLAR ENERGY↗
DOE OSTI2026

Variable Effects of Dispersed Nanoparticles on Triboelectric Nanogenerators

Technology has recently seen a drastic physical downsizing. Wearable and small devices with lower power demands have become the norm and continue to be more prominent in daily life. With modern devices growing smaller and requiring less electricity, a power source will always be needed. Contemporary batteries are the most common means to power small electronics. However, reliance on conventional batteries may prove insufficient due to the non renewable resources (Li, Ni, Co) required to power the growing number of individual devices each person may own. Additionally, the infrastructure required to harvest and recycle the sheer number of batteries produced presents a further logistic issue to be addressed. A promising alternative to batteries is the usage of triboelectric nanogenerators (TENGs). TENGs are a class of energy harvesting devices that utilize triboelectric generation to convert mechanical/kinetic energy into electrical energy and have exhibited efficiencies up to 85 % at low frequencies. TENGs exhibit a high voltage but low current. Even with the high voltage, the low current output proves to be a significant factor preventing undoped TENGs from being commercially viable. This review will investigate factors that increase the total current produced by TENGs when nanoparticles are utilized in TENGs. Factors such as increasing porosity, surface area, surface charge density, charge storage, deep trap formation, and dielectric constant can be altered to affect the total current by impregnating nanoparticles into the polymer material will be explored.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Functional Filaments: Creating and Degrading pH-Indicating PLA Filaments for 3D Printing

With the rapid pace of advancements in additive manufacturing and techniques such as fused filament fabrication (FFF), the feedstocks used in these techniques should advance as well. While available filaments can be used to print highly customizable parts, the creation of the end part is often the only function of a given feedstock. In this study, novel FFF filaments with inherent environmental sensing functionalities were created by melt-blending poly(lactic acid) (PLA), poly(ethylene glycol) (PEG), and pH indicator powders (bromothymol blue, phenolphthalein, and thymol blue). The new PLA-PEG-indicator filaments were universally more crystalline than the PLA-only filaments (33–41% vs. 19% crystallinity), but changes in thermal stability and mechanical characteristics depended upon the indicator used; filaments containing bromothymol blue and thymol blue were more thermally stable, had higher tensile strength, and were less ductile than PLA-only filaments, while filaments containing phenolphthalein were less thermally stable, had lower tensile strength, and were more ductile. When the indicator-filled filaments were exposed to acidic, neutral, and basic solutions, all filaments functioned as effective pH sensors, though the bromothymol blue-containing filament was only successful as a base indicator. The biodegradability of the new filaments was evaluated by characterizing filament samples after aging in soil and soil slurry mixtures; the amount of physical deterioration and changes in filament crystallinity suggested that the bromothymol blue filament degraded faster than PLA-only filaments, while the phenolphthalein and thymol blue filaments saw decreases in degradation rates.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Evaluation of Student Outcomes in Materials Science and Technology

This paper specifies 14 benchmarks and exit standards for the introduction of Materials Science and Technology in a secondary school education. Included is the standard that students should be able to name an example of each category of technological materials including metals, glass/ceramics, polymers (plastics) and composites. Students should know that each type of solid material has specific properties that can be measured. Students will learn that all solid materials have either a long range crystalline structure or a short range amorphous structure (i.e., glassy). They should learn the choice of materials for a particular application depends on the properties of the material, and the properties of the material depends on its crystal structure and microstructure. The microstructure may be modified by the methods by which the material is processed; students should explain this by the example of sintering a ceramic body to reduce its porosity and increase its densification and strength. Students will receive exposure to the world of work, post secondary educational opportunities, and in general a learning that will lead to a technologically literate intelligent citizen.

Piippo, Steven↗
DOE OSTI2024

Impact of polymer additives on crack mitigation of rod-coated fuel cell cathode catalyst layers

Cracks in catalyst layers (CLs) are a potential source of long-term failure in a fuel cell membrane electrode assembly (MEA). While modifications to the CL ink formulation can affect the degree of cracking, these changes may lead to lower initial performance than their cracked analogues due to the established link between formulation and performance. In this work, we explored the use of polymeric additives to mitigate CL cracks. Small quantities of poly (acrylic acid), poly (ethylene oxide), poly (methyl methacrylate), or poly (vinyl alcohol) - 5 wt% relative to ionomer mass - were added to the ink prior to its final mixing. Poly (vinyl alcohol) resulted in crack-free CLs, whereas the other polymers resulted in CLs with similar crack percentages as the control CL. Through a combination of transmission electron microscopy, X-ray computed tomography, and infrared spectroscopy, we ascribed the crack-mitigating mechanism of poly (vinyl alcohol) to its ability to hydrogen-bond with Nafion, the ion conducting polymer binder in the catalyst ink. Initial performance of this non-cracked electrode exhibited nearly identical electrochemical behavior to its cracked counterpart, demonstrating that PVA additives successfully reduce cracks while maintaining cell initial performance.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

The hydrogen-containing bronzes H 0.23 WO 3 and H 0.10 ReO 3 synthesized via a polymer route

We report the synthesis of two hydrogen-containing perovskite-type bronzes H 0.23 WO 3 and H 0.10 ReO 3 utilizing an unconventional solid-state synthetic approach, involving the use of the polymer Poly(vinylidene fluoride) (CH 2 CF 2 ) n. Powder neutron diffraction at ambient temperature shows that H 0.23 WO 3 crystallizes in a tetragonal symmetry distortion of the simple perovskite structure (space group P4/nmm), with lattice parameters a = 5.2279(2) Å, and c =3.8763(1) Å. H 0.10 ReO 3 , in contrast, crystallizes in a monoclinic distortion of a simple cubic perovskite (space group P2/m), with lattice parameters a = 5.3125(1) Å, b = 5.3155(3) Å, c = 3.7045(3) Å, and γ = 90.43(1)°. Both H 0.23 WO 3 and H 0.10 ReO 3 exhibit intrinsically diamagnetic behavior, with low temperature paramagnetic upturns and no signs of bulk superconductivity down to 0.35 K.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Exploring Phosphonium‐Based Anion Exchange Polymers for Moisture Swing Direct Air Capture of Carbon Dioxide

This study explores the performance and stability of ammonium and phosphonium-based polymeric ionic liquids (PILs) with methyl and butyl substituents in moisture-swing direct air capture of CO 2 . The polymers are synthesized with chloride counterions, followed by ion exchange to the bicarbonate ion, and tests for CO 2 capture capacity and stability under cyclic wet–dry conditions. The phosphonium polymer with methyl substituents [PVBT-MeP] demonstrates the highest CO 2 capture capacity at ≈510 µmol g⁻¹, attributed to minimal steric hindrance and stronger ion pairing with bicarbonate. However, oxidative degradation is detected by 31 P NMR spectroscopy after the moisture swing experiment, with the appearance of a phosphine oxide peak at 61.28 ppm, which indicates phosphorus oxidation as the primary degradation pathway. In contrast, the ammonium polymer with butyl substituents [PVBT-BuN] exhibits the highest stability, showing no degradation over five moisture swing cycles. Additional stability experiments in 0.5 m KHCO 3 solutions reveal no degradation for any PIL, suggesting that oxidative degradation is driven by dynamic acid-base reactions during the moisture swing cycles in the air. Furthermore, these findings reveal the potential of phosphonium-based PILs for moisture-swing direct air capture, achieving high capacity while highlighting the need for optimized stability through counterion and structural design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hydration and Restructuring of Polar Polymer Interfaces: Implications in Antifouling and Responsive Materials

Manipulating polymer interfaces is crucial for understanding how structure influences function in applications spanning biofouling prevention to energy storage. Moreover, observing how polymers adapt their microscopic structure to changes in their local environment can reveal essential properties that govern their performance in such applications, providing key insights into how to design more effective interfaces. Here, in this study, a series of “grafting-from” polymer brushes with side chains varying in charge, are probed by sum frequency generation (SFG) and modeled using all-atom molecular dynamics (MD) simulations to elucidate how chemical makeup and charge mediate interfacial restructuring in dry versus hydrated states. Results show that charge, in progressing from nonpolar to cationic to zwitterionic, results in dramatic changes in interfacial structure and overall hydration. While net neutral systems, regardless of bulk phase polarity, show minimal interfacial water structuring, the cationic species exhibits strong bulk water signals from the surface potential. Meanwhile, the polymer brushes themselves restructure in water differently independent of charge, impacting the functional groups that are presented to the aqueous phase. Nonpolar and cationic species for instance undergo a change in alkyl group orientations to accommodate hydrating water molecules, whereas the zwitterionic polymer becomes completely disordered in water. Overall, the structure-based behavior trends presented herein have implications in antifouling applications and responsive material interfaces.

biointerface↗
DOE OSTI2025

Increasing Branching and Functionalization Decreases Crystallinity and Crystallization Rate in Linear EVOH

Here, we report the crystallization behavior of a linear poly(ethylene-co-vinyl alcohol) (LEVOH) under isothermal crystallization as a function of both OH incorporation and undercooling, and compare the results to conventional branched EVOH. This LEVOH is synthesized by post-polymerization functionalization of polycyclooctene, and it exhibits a half-crystallization time and primary crystallization rate nearly an order of magnitude faster than branched EVOH at ~ 6 mol% OH incorporation. While the LEVOH obtains approximately twice the extent of crystallization compared to the branched equivalent, as OH incorporation increases, the crystallization kinetics and crystallinity of LEVOH decrease. The crystal structure of LEVOH is orthorhombic at low functionalization (≤ 11 mol% OH), a mixture of orthorhombic and hexagonal at moderate functionalization (17 - 21 mol%), and hexagonal at high functionalization (23 %). The LEVOH crystallizes into plates, with crystallite widths ~ 20 - 60 times the crystallite thickness. Ultimately, we show LEVOH crystallizes faster and to a greater extent than commercial branched EVOH, a potential advantage of post-polymerization functionalization as part of polymer-to-polymer upcycling.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular Insight into the Effects of Clustering on the Dynamics of Ionomers in Solutions

Ionizable groups tethered to polymers enable their many current and potential applications. However, these functionalities drive the formation of physical networks through clustering of the ionic groups, resulting in constrained dynamics of the macromolecules. Understanding the molecular origin of this hindrance remains a critical fundamental question, whose solution will directly impact the processing of ionizable polymers from molecules to viable materials. Here, in this work, using quasielastic neutron scattering accompanied by molecular dynamics simulations, segmental dynamics of slightly sulfonated polystyrene is studied in solutions as the cohesion of the ionic assemblies is tuned. We find that in cyclohexane the ionic assemblies act as centers of confinement, affecting dynamics both on macroscopic lengths and in the vicinity of the ionic assemblies. Addition of a small amount of ethanol affects the packing of the ionizable groups within the assemblies, which in turn enhances the chain dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A review of the fabrication methods and mechanical behavior of continuous thermoplastic polymer fiber–thermoplastic polymer matrix composites

Abstract Thermoplastic polymer fiber–thermoplastic polymer matrix composites (PPCs or PRFPs), often recognized as self‐reinforced or single polymer composites, are potential candidates for future advanced polymer composites because of various advantages ( e.g., recyclability, formability, low‐cost, ultra‐lightweight, environmental friendliness, etc.). The manufacturability and mechanical behavior of these composites compared to conventional carbon‐/glass‐/aramid‐fiber‐reinforced polymers is of great interest to the composites community, but there are a limited number of studies in this area. To this end, this paper reviewed fabrication methods with different processing parameters and mechanical behavior of uni‐/multi‐directional thermoplastic PPCs featuring continuous thermoplastic polymer fibers from limited data in the literature. It was shown that most specific behaviors (normalized by density) of these materials in various loading conditions (e.g., quasi‐static tension/shear/flexure, tension‐tension fatigue, and out‐of‐plane impacting, etc.) are comparable to or better than glass‐/aramid‐fiber‐reinforced polymers. Particularly, the specific ductility in the foregoing conditions outperforms all the carbon‐/glass‐/aramid‐fiber‐reinforced polymers. Thermoplastic PPCs with remarkable performance can be achieved through several uncomplicated methods (e.g., film stacking, hot compaction, powder and solution impregnations, matrix infusion and injection molding, additive manufacturing, etc.), which have some similarities to the methods used for carbon‐/glass‐/aramid‐fiber‐reinforced polymers. Moreover, several opportunities and challenging problems of thermoplastic PPCs were summarized at the end of this review paper. Efficient solutions may require countless efforts in the composites community to further strengthen the performance and understanding of thermoplastic PPCs for wide applications in various engineering fields in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Growth of Extra-Large Chromophore Supramolecular Polymers for Enhanced Hydrogen Production

The control of morphology in bioinspired chromophore assemblies is key to the rational design of functional materials for light harvesting. Here, we investigate here morphological changes in perylene monoimide chromophore assemblies during thermal annealing in aqueous environments of high ionic strength to screen electrostatic repulsion. We found that annealing under these conditions leads to the growth of extra-large ribbon-shaped crystalline supramolecular polymers of widths from about 100 nm to several micrometers and lengths from 1 to 10 μm while still maintaining a unimolecular thickness. This growth process was monitored by variable-temperature absorbance spectroscopy, synchrotron X-ray scattering, and confocal microscopy. The extra-large single-crystal-like supramolecular polymers are highly porogenic, thus creating loosely packed hydrogel scaffolds that showed greatly enhanced photocatalytic hydrogen production with turnover numbers as high as 13 500 over ~110 h compared to 7500 when smaller polymers are used. Our results indicate great functional opportunities in thermally and pathway-controlled supramolecular polymerization.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Surfactant-Induced Interfacial Aggregation of Porphyrins for Structuring Color-Tunable Liquids

Locking nonequilibrium shapes of liquids into targeted architectures by interfacial jamming of nanoparticles is an emerging area in material science. 5,10,15,20-tetrakis(4-sulfonatophenyl) porphyrin (H 6 TPPS) shows three different aggregation states that present an absorption imaging platform to monitor the assembly and jamming of supramolecular polymer surfactants (SPSs) at the liquid/liquid interface. The interfacial interconversion of H 6 TPPS, specifically H 4 TPPS 2- dissolved in water, from J- to an H-aggregation was induced by strong electrostatic interactions with amine-terminated polystyrene dissolved in toluene at the water/toluene interface. We find that this resulted in color-tunable liquids due to interfacial jamming of the SPSs formed between H 4 TPPS 2- and amine-terminated polystyrene. However, the formed SPSs cannot lock in nonequilibrium shapes of liquids. In addition, a self-wrinkling behavior was observed when amphiphilic triblock copolymers of PS-block-poly(2-vinylpyridine)-block-poly(ethylene oxide) were used to interact with H 4 TPPS 2- . Subsequently, the SPSs formed can lock in nonequilibrium shapes of liquids.

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

Remembering the Work of Phillip L. Geissler: A Coda to His Scientific Trajectory

Phillip L. Geissler made important contributions to the statistical mechanics of biological polymers, heterogeneous materials, and chemical dynamics in aqueous environments. He devised analytical and computational methods that revealed the underlying organization of complex systems at the frontiers of biology, chemistry, and materials science. In this retrospective we celebrate his work at these frontiers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗