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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Induced phase transformation in ionizable colloidal nanoparticles

Abstract Acid–base equilibria directly influence the functionality and behavior of particles in a system. Due to the ionizing effects of acid–base functional groups, particles will undergo charge exchange. The degree of ionization and their intermolecular and electrostatic interactions are controlled by varying the pH and salt concentration of the solution in a system. Although the pH can be tuned in experiments, it is hard to model this effect using simulations or theoretical approaches. This is due to the difficulty in treating charge regulation and capturing the cooperative effects in a colloidal suspension with Coulombic interaction. In this work, we analyze a suspension of ionizable colloidal particles via molecular dynamics (MD) simulations, along with Monte Carlo simulations for charge regulation (MC-CR) and derive a phase diagram of the system as a function of pH. It is observed that as pH increases, particles functionalized with acid groups change their arrangement from face-centered cubic (FCC) packing to a disordered state. We attribute these transitions to an increase in the degree of charge polydispersity arising from an increase in pH. Our work shows that charge regulation leads to amorphous solids in colloids when the mean nanoparticle charge is sufficiently high. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis and Performance of Aromatic Polyamide Ionenes as Gas Separation Membranes

Here, we report the synthesis and thermophysical properties of seven primarily aromatic, imidazolium-based polyamide ionenes. The effects of varied para-, meta-, and ortho-connectivity, and spacing of ionic and amide functional groups, on structural and thermophysical properties were analyzed. Suitable, robust derivatives were cast into thin films, neat, or with stoichiometric equivalents of the ionic liquid (IL) 1-benzy-3-methylimidazolium bistriflimide ([Bnmim][Tf 2 N]), and the gas transport properties of these membranes were measured. Pure gas permeabilities and permselectivities for N 2 , CH 4 , and CO 2 are reported. Consistent para-connectivity in the backbone was shown to yield the highest CO 2 permeability and suitability for casting as a very thin, flexible film. Derivatives containing terephthalamide segments exhibited the highest CO 2 /CH 4 and CO 2 /N 2 selectivities, yet CO 2 permeability decreased with further deviation from consistent para-linkages.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electrospun Hybrid Perfluorosulfonic Acid/Sulfonated Silica Composite Membranes

Electrospinning was employed to fabricate composite membranes containing perfluorosulfonic acid (PFSA) ionomer, poly(vinylidene fluoride) (PVDF) reinforcement and a sulfonated silica network, where the latter was incorporated either in the PFSA matrix or in the PVDF fibers. The best membrane, in terms of proton conductivity, was made by incorporating the sulfonated silica network in PFSA fibers (Type-A) while the lowest conductivity membrane was obtained when sulfonated silica was incorporated into the reinforcing PVDF fibers (Type-B). A Type-A membrane containing 65 wt.% PFSA with an embedded sulfonated silica network (at 15 wt.%) and with 20 wt.% PVDF reinforcing fibers proved superior to the pristine PFSA membrane in terms of both the proton conductivity in the 30–90% RH at 80 °C (a 25–35% increase) and lateral swelling (a 68% reduction). In addition, it was demonstrated that a Type-A membrane was superior to that of a neat 660 EW perfluoroimide acid (PFIA, from 3M Co.) films with respect to swelling and mechanical strength, while having a similar proton conductivity vs. relative humidity profile. This study demonstrates that an electrospun nanofiber composite membrane with a sulfonated silica network added to moderately low EW PFSA fibers is a viable alternative to an ultra-low EW fluorinated ionomer PEM, in terms of properties relevant to fuel cell applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Array of Graphene Variable Capacitors on 100 mm Silicon Wafers for Vibration-Based Applications

Highly flexible, electrically conductive freestanding graphene membranes hold great promise for vibration-based applications. This study focuses on their integration into mainstream semiconductor manufacturing methods. We designed a two-mask lithography process that creates an array of freestanding graphene-based variable capacitors on 100 mm silicon wafers. The first mask forms long trenches terminated by square wells featuring cone-shaped tips at their centers. The second mask fabricates metal traces from each tip to its contact pad along the trench and a second contact pad opposite the square well. A graphene membrane is then suspended over the square well to form a variable capacitor. The same capacitor structures were also built on 5 mm by 5 mm bare dies containing an integrated circuit underneath. We used atomic force microscopy, optical microscopy, and capacitance measurements in time to characterize the samples.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Biocatalytic Membranes for Carbon Capture and Utilization

Innovative carbon capture technologies that capture CO 2 from large point sources and directly from air are urgently needed to combat the climate crisis. Likewise, corresponding technologies are needed to convert this captured CO 2 into valuable chemical feedstocks and products that replace current fossil-based materials to close the loop in creating viable pathways for a renewable economy. Biocatalytic membranes that combine high reaction rates and enzyme selectivity with modularity, scalability, and membrane compactness show promise for both CO 2 capture and utilization. This review presents a systematic examination of technologies under development for CO 2 capture and utilization that employ both enzymes and membranes. CO 2 capture membranes are categorized by their mode of action as CO 2 separation membranes, including mixed matrix membranes (MMM) and liquid membranes (LM), or as CO 2 gas–liquid membrane contactors (GLMC). Because they selectively catalyze molecular reactions involving CO 2 , the two main classes of enzymes used for enhancing membrane function are carbonic anhydrase (CA) and formate dehydrogenase (FDH). Small organic molecules designed to mimic CA enzyme active sites are also being developed. CO 2 conversion membranes are described according to membrane functionality, the location of enzymes relative to the membrane, which includes different immobilization strategies, and regeneration methods for cofactors. Parameters crucial for the performance of these hybrid systems are discussed with tabulated examples. Progress and challenges are discussed, and perspectives on future research directions are provided.

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

Multiphysics Modeling Framework for Soft PVC Gel Sensors with Experimental Comparisons

Polyvinyl chloride (PVC) gels have recently been found to exhibit mechanoelectrical transduction or sensing capabilities under compressive loading applications. This phenomenon is not wholly understood but has been characterized as an adsorption-like phenomena under varying amounts and types of plasticizers. A different polymer lattice structure has also been tested, thermoplastic polyurethane, which showed similar sensing characteristics. This study examines mechanical and electrical properties of these gel sensors and proposes a mathematical framework of the underlying mechanisms of mechanoelectrical transduction. COMSOL Multiphysics is used to show solid mechanics characteristics, electrostatic properties, and transport of interstitial plasticizer under compressive loading applications. The solid mechanics takes a continuum mechanics approach and includes a highly compressive Storakers material model for compressive loading applications. The electrostatics and transport properties include charge conservation and a Langmuir adsorption migration model with variable diffusion properties based on plasticizer properties. Results show both plasticizer concentration gradient as well as expected voltage response under varying amounts and types of plasticizers. Experimental work is also completed to show agreeance with the modeling results.

42 ENGINEERING↗
DOE OSTI2024

Inter-Oligomer Interaction Influence on Photoluminescence in Cis-Polyacetylene Semiconductor Materials

Semiconducting conjugated polymers (CPs) are pivotal in advancing organic electronics, offering tunable properties for solar cells and field-effect transistors. Here, we carry out first-principle calculations to study individual cis-polyacetylene (cis-PA) oligomers and their ensembles. The ground electronic structures are obtained using density functional theory (DFT), and excited state dynamics are explored by computing nonadiabatic couplings (NACs) between electronic and nuclear degrees of freedom. We compute the nonradiative relaxation of charge carriers and photoluminescence (PL) using the Redfield theory. Our findings show that electrons relax faster than holes. The ensemble of oligomers shows faster relaxation compared to the single oligomer. The calculated PL spectra show features from both interband and intraband transitions. The ensemble shows broader line widths, redshift of transition energies, and lower intensities compared to the single oligomer. This comparative study suggests that the dispersion forces and orbital hybridizations between chains are the leading contributors to the variation in PL. It provides insights into the fundamental behaviors of CPs and the molecular-level understanding for the design of more efficient optoelectronic devices.

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

A Study on the Synthesis and Proton Transport Behavior of Multilayered ZSM-5 Zeolite Nanosheet Membranes Laminated on Polymer Substrates

Single crystalline ZSM-5 ZNs with thicknesses around 6 nm were obtained by secondary growth of silicalite nanoparticles using diquaternary bis-1,5(tripropyl ammonium) pentamethylene diiodide (dC5) as a structure-directing agent (SDA). The dC5 could be effectively removed from the ZN pores by either high-temperature calcination or UV irradiation in air at room temperature but not by the piranha solution treatment. Ultrathin ZN-laminated membranes (ZNLMs) were fabricated by sandwiching a UV-activated multilayered ZN film between two recast Nafion® layers (ZNLM-Nafion) and by filtration coating from a suspension of thermally activated ZNs on a nonionic porous PVDF (ZNLM-PVDF). The ZNLMs on both supports demonstrated the ability of highly proton-selective ion conduction with low resistances in aqueous electrolyte solutions. The ZNLM-PVDF with PVDF binder was structurally stable, and it achieved a comparably low ASR but much higher proton selectivity compared with a Nafion membrane of same overall thickness. However, detachment between the ZNLM and Nafion layers occurred when the ZNLM-Nafion operated in aqueous electrolyte solutions. Results of this study show the potential for developing ZNLMs as efficient proton-conducting membranes without using expensive ionic polymer matrices. However, the development of polymer-supported ZNLMs is hindered by the current inefficiency in preparing well-dispersed suspensions of open-pore ZNs. Future development of efficient methods for synthesizing open-pore ZNs in dispersed states is key to realizing high-performance ZNLMs on polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Supramolecular polymers: Dynamic assemblies of “dancing” monomers

The objective of this perspective on supramolecular polymers is to highlight how their dynamic nature based on noncovalent bonding among monomers can have a profound impact on their functions. We focus here on peptide amphiphile supramolecular polymers developed in our laboratory and use recent results on their dynamic behavior to reflect on the exciting functions that might emerge in these systems. We are greatly motivated by recent results that demonstrate unprecedented bioactivity in supramolecular polymers to address the enormous scientific challenge of finding strategies to reverse paralysis caused by traumatic injuries or disease. We suggest that future opportunities exist for novel functions in supramolecular polymers by tuning dynamic behavior through the chemical design of monomers, and also by gaining an understanding of the precise spatiotemporal mechanisms linked to supramolecular motion in these emerging polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polymer grafted aramid nanofiber reinforces immiscible waste polypropylene/poly(ethylene terephthalate)

Polypropylene (PP) and poly(ethylene terephthalate) (PET) are plastics commonly used for packaging because of their excellent barrier and mechanical properties. The properties of these plastics are often diminished after mechanical recycling, inevitably causing down-cycling. Furthermore, this problem is exacerbated when different kinds of polymers mix. Aramid nanofibers have the potential to improve the mechanical properties of polymers due to their excellent mechanical properties but their poor dispersion in polymers is a challenge. Grafting polymers onto nanofibers can help address this challenge. In this work, different loading levels (1%, 2%, and 5%) of polymer grafted aramid nanofibers (ANFs) are blended with waste PP/PET (90/10), simulating a PP waste stream containing traces of PET contaminants. Scanning electronic microscopy, rheology, and differential scanning calorimetry results show the affinity of PP functionalized aramid nanofibers (PP_ANF) towards the PP matrix. At 1 wt% of the nanofiber, the size of the PET droplets in the PP matrix of the PP_ANF blend range from 0.2 to 2.0 μm while that of unmodified ANF and PET_ANF blends are in the range of 0.1–6.2 and 0.5–7.4 μm, respectively. In summary, polymer grafted ANFs have the tendency of improving properties of its like polymers due to similarity in the grafting polymer and the polymer matrix.

36 MATERIALS SCIENCE↗