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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Evaluation of Stripping Resistance of Organoclay-Modified Asphalt Binder and Aggregate Systems Using an Optical Contact Angle Analyzer

Organoclays, often referred to as nanoclays (NCs), are organically modified phyllosilicates. They are derived from naturally occurring clay minerals and possess unique characteristics in improving the physical and mechanical properties of polymers and rubbers. Recently, NCs have drawn interest in the modification of asphalt binders as micro-scale fillers. A few recent studies have revealed that the addition of NCs in asphalt binders improved binders’ stiffness, aging characteristics, and fatigue resistance. This study aims to evaluate the changes in moisture resistance of different NC-modified asphalt binders through the surface free energy (SFE) technique. This technique estimates SFE properties of binders and aggregates from static contact angle (SCA) data measured from an optical contact angle analyzer (OCA). Further, this study examines the changes in chemical compositions (functional groups) of binders due to the addition of selected NCs by using the Fourier Transformation Infrared (FTIR) technique. To this end, a commonly used performance grade (PG) binder (PG 64-22) modified with four different types (shape and size) of NCs, namely, Cloisite® 15 (C-15), Cloisite® 20 (C-20), Cloisite® Na+ (C-Na), and Cloisite® Ca++ (C-Ca) were evaluated in this study. The SFE data of five different types of aggregates from Oklahoma, namely, Davis Limestone (DL), Snyder Granite (SG), Dolese-Cooperton Limestone (DCL), Hanson-Davis Rhyolite (HDR), and Martin-Marietta-Mill-Creek Granite (MMMG), were used to perform their compatibility with the aforementioned NC-modified binders. The FTIR spectra revealed the presence of various alcohols, ethers, and esters in NC-modified asphalt binders. The moisture susceptibility analysis shows that the addition of NC results in an increase of SFE and cohesive energy of an asphalt binder, which are desired for improved moisture resistance. The addition of NC also shows improved compatibility in cases of all aggregates. Among the five aggregates, MMMCG showed the highest compatibility with all binders, followed by DCL, HDR, DL, and SG. In regard to NCs, the C-15 sample showed the highest compatibility followed by C-20, C-Na, and C-Ca.

Hossain, Zahid↗
DOE OSTI2023

Photocurable resins for volumetric additive manufacturing

Methods and materials for volumetric additive manufacturing, including computed axial lithography (“CAL”), using photosensitive resins comprising a photocurable resin prepolymer; a photoinitiator; and (optionally) a curing inhibitor. In various embodiments, such photosensitive polymers comprise (a) one or more monomer (or prepolymer) molecules, which form the backbone of the polymer network of the polymeric material and define its architecture; and (b) a photoinitiator that captures illumination energy and initiates polymerization.

Shusteff, Maxim↗
DOE OSTI2025

Solvent-based plastic recycling technologies

Solvent-based recycling approaches are receiving industrial and academic interest for their ability to produce high-quality plastic resins from a variety of plastic waste sources without breaking the polymer chains. Here we highlight the development of solvent-based technologies, focusing on the underlying principles, techno-economic and life-cycle analyses, and commercialization. The basic steps in solvent-based recycling include plastic size reduction, plastic dissolution, filtration or centrifugation, and optional additional cleaning steps such as adsorption, precipitation and solvent removal. Impurities that build up in the solvent must also be removed. The goal of solvent-based technologies is to produce a high-quality resin without plastic contaminants or other added substances. Disadvantages of these solvent-based technologies are their physicochemical complexity and the difficulty in scaling up to achieve continuous operations with high polymer and solvent yields and throughputs. As a result, chemical engineering is thus critical in bringing solvent-based recycling technologies to market.

Chemical engineering↗
DOE OSTI2025

Non-Covalent Interactions and Helical Packing in Thiophene-Phenylene Copolymers: Tuning Solid-State Ordering and Charge Transport for Organic Field-Effect Transistors

In this study, we introduce two thiophene-phenylene-thiophene (TPT) polymers designed to leverage noncovalent intramolecular interactions to regulate main-chain conformation and enhance solid-state ordering. By incorporating unsubstituted thiophene (T) or bithiophene (2T) units, we reveal striking divergence in the thermal, morphological, and optoelectronic properties of the resulting films, facilitated by these noncovalent interactions. Using a combination of computational and experimental approaches, we show that annealing yields remarkably different polymer conformations and, consequently, charge transport properties. TPT-T undergoes a significant structural transformation, adopting a more planar backbone conformation and a highly crystalline, edge-on molecular orientation. In contrast, the introduction of a single additional thiophene unit in TPT-2T leads to a more isotropic molecular orientation with a slight preference for face-on alignment, resulting in a heterogeneous film structure that hinders charge transport despite achieving tighter molecular packing. Remarkably, despite being composed of achiral components, TPT-2T develops chirality upon annealing, indicating the formation of a helical conformation. Organic field-effect transistor measurements reveal that the well-ordered alignment in annealed TPT-T films results in higher charge carrier mobility and a narrower distribution of mobility values than in TPT-2T. These findings provide critical insights into the structure−property relationships of conjugated polymers, offering guidance for optimizing molecular design and processing strategies for highperformance organic electronic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mechanochemical synthesis of pillar[5]quinone derived multi-microporous organic polymers for radioactive organic iodide capture and storage

The incorporation of supramolecular macrocycles into porous organic polymers may endow the material with enhanced uptake of specific guests through host–guest interactions. Here we report a solvent and catalyst-free mechanochemical synthesis of pillar[5]quinone (P5Q) derived multi-microporous organic polymers with hydrophenazine linkages (MHP-P5Q), which show a unique 3-step N 2 adsorption isotherm. In comparison with analogous microporous hydrophenazine-linked organic polymers (MHPs) obtained using simple twofold benzoquinones, MHP-P5Q is demonstrated to have a superior performance in radioactive iodomethane (CH 3 I) capture and storage. Mechanistic studies show that the rigid pillar[5]arene cavity has additional binding sites though host–guest interactions as well as the halogen bond (-I···N = C-) and chemical adsorption in the multi-microporous MHP-P5Q mainly account for the rapid and high-capacity adsorption and long-term storage of CH 3 I.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

As‐Cast Ternary Organic Solar Cells Based on an Asymmetric Side‐Chains Featured Acceptor with Reduced Voltage Loss and 14.0% Efficiency

Abstract A new small‐molecule nonfullerene acceptor based on the benzo[1,2‐ b :4,5‐ b ′]dithiophene (BDT) fused central core with asymmetrical alkoxy and thienyl side chains, namely TOBDT , is designed and synthesized. The alkoxy unit helps narrow the bandgap, and thienyl side chain helps enhance the intermolecular interaction. As a result, TOBDT is suitable to match the deep‐lying highest occupied molecular orbital (HOMO) of polymer donor PM6 . Then, a strong crystalline acceptor IDIC is introduced as the third component to fabricate as‐cast nonfullerene ternary devices to achieve absorption and morphology control. Addition of IDIC not only mixes well with TOBDT but modulates the morphology of the blend film, which helps to balance the charge transport properties and reduce the photovoltage loss of ternary devices. All these contribute to synergetic improvement of J sc , V oc , and fill factor parameters, leading to a power conversion efficiency of 14.0% for the as‐cast fullerene‐free ternary device.

Chen, Xuebin↗
DOE OSTI2020

Structure and composition of blueberry fiber pectin and xyloglucan that bind anthocyanins during fruit puree processing

Blueberry is a well-known source of antioxidants and prebiotic dietary fiber yet the fate of these health-beneficial ingredients during fruit processing it is not understood. Detailed composition and structure of blueberry pomace (PF) remaining after commercial blueberry fruit puree processing, as well as the water soluble and water insoluble fractions, were determined. The PF was comprised of dietary fiber (60.8%) that was largely insoluble (46.2% vs. 14.6% soluble dietary fiber) pectin, xyloglucan, arabinoxylan and mannan polysaccharides, fructose (11.22%) and glucose (10.37%) free sugars, protein (9%), fat (5%), and anthocyanins (6444.5 μg/g). The most abundant anthocyanins detected in PF were malvidin 3-arabinoside and peonidin 3-glucoside and the pectin was determined to be methyl-esterified and acetylated rhamnogalacturonan I with a 4,5-unsaturated function at the non-reducing end based on oligosaccharide structural analysis. Blueberry PF xyloglucan oligosaccharide side chain structures included xylose, arabinose and galactose consistent with arabino-xyloglucan structure. Additionally, microwave-assisted extraction of blueberry PF (pH 2 for 10 min at 80 °C) was performed to more clearly elucidate pectin structure, and revealed a pectin polymer with high molar mass (1072 kDa) and viscosity that was dependent upon the molar mass. A random coil shape was confirmed for both the blueberry PF and microwave extracted blueberry pectin, which agreed with previous reports that flexible blueberry pectin contributes to strong anthocyanin binding. In summary, the blueberry pomace anthocyanin content was slightly higher than that reported for fresh whole blueberry fruit, which suggests that most blueberry anthocyanins adhered to the pomace fiber, and most likely the insoluble pectin, during and after processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Multiphoton and Harmonic Imaging of Microarchitected Materials

Microadditive manufacturing has revolutionized the production of complex, nano- to microscale components across various fields. This work investigates two-photon (2P) and three-photon (3P) fluorescence imaging, as well as third-harmonic generation (THG) microscopy, to examine periodic microarchitected lattice structures fabricated using multiphoton lithography (MPL). By immersing the structures in refractive index matching fluids, we demonstrate high-fidelity 3D reconstructions of both fluorescent structures using 2P and 3P microscopy as well as low-fluorescence structures using THG microscopy. These results show that multiphoton fluorescence (MPF) imaging offers reduced signal decay with respect to depth compared to single-photon techniques in the examined structures. We further demonstrate the ability to nondestructively identify intentional internal modifications of the structure that are not immediately visible with scanning electron microscope (SEM) images and compression-induced fractures, highlighting the potential of these techniques for quality control and defect detection in microadditively manufactured components.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High Performance Ionene Architectures for Membrane Separations (Final Technical Report)

Our DOE BES research grant (DE-SC0018181, 8/15/17-2/28/22) focused on the synthesis, characterization, and performance of a new class of polymers known as high-performance (HP)-ionenes as gas separation membranes, including associated computational studies. This research resulted in 11 peer-reviewed journal publications with an additional ~7 manuscripts currently in review or under preparation for submission. This DOE BES funding has also resulted in 3 U.S. patent applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Towards P3HT Inkjet Printability of Sensors

Here we propose a method to inkjet print sensors using P3HT and present the data that demonstrates the printability potential of this material. Poly(3-Hexylthiophene) commonly known as P3HT is a semiconductor polymer that is usually used as a hole transporting material in the fabrication of transistors, and perovskite solar cells. There is a desire to transpose this technology to inkjet printing to ease the testing and researching of semiconductor polymers. However, there has been not success in the inkjet printability of P3HT due to the lack of key information such as viscosity and surface tension and the additional issues of using a strong solvent to dilute P3HT. In this work we propose a method to inkjet print P3HT sensors using a commercially available inkjet printer. This method is reinforced with the measurements obtained from a viscometer and surface tensiometer.

Marquez, Jesus↗
DOE OSTI2024

Photovoltaic Cable Jackets: A Comparison of Representative Products Using Combined-Accelerated Stress Testing [Slides]

Photovoltaic (PV) cables facilitate the distribution of electricity collected from modules to the energy grid. Durable cabling enables continuous operation of PV installations, whereas cables with a lifetime less than the modules must be replaced - reducing electricity generation and adding to the operating expense. This study primarily focusses on the aging of the key cable types using the combined-accelerated stress testing (C-AST) protocol. Representative cables for utility, building, and control/auxiliary applications were examined. Cable jacket materials examined include: polyolefin, polyethylene, polyamide, poly(vinyl chloride), chlorinated polyethylene, thermoplastic elastomer, and ethylene propylene diene monomer rubber. Specimen characterizations applied include: optical microscopy, mechanical profilometry, instrumented indentation, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). A variety of performance and durability characteristics were observed, depending on the base material, polymer formulation, and jacket color. The results from C-AST are analyzed and discussed relative to a recent industry survey on electronic balance of system components in addition to a recent study where similar cables were aged using steady state ultraviolet weathering (International Electrotechnical Commission Technical Specification 62788-7-2). Recommendations are made for the screening, industry qualification, and service life prediction of PV cable jackets.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Cellulose Nanofibers as Rheological Modifiers to Improve Biomass Slurry Processing and Fermentation

This study investigates the enhancement of biomass slurry processability through the addition of rheological modifiers, focusing on carboxymethyl cellulose (CMC) and TEMPO-mediated oxidized cellulose nanofibrils (TCNF). Three sets of experiments were conducted to assess the effects of these additives on slurry processing and fermentation. Initial experiments evaluated the slurry extrudability, concluding that TCNF aids extrusion similarly to CMC. Subsequent experiments explored slurry viscosity reduction mechanisms, revealing that while CMC significantly reduced the viscosity, TCNF’s impact is negligible. Additionally, TCNF performed comparably to CMC in water retention tests across different conditions, which suggests that TCNF have potential as an effective additive for maintaining slurry fluidity at high solid concentrations through enhanced water retention. Lastly, both additives were investigated to ensure that they did not impact hydrolyzed biomass fermentation. The findings suggest that TCNF’s mechanisms differ from those of traditional water-soluble polymers like CMC, offering insights into novel approaches to improve the biomass processing efficiency and subsequent fermentation.

Jamieson, Zachary↗
DOE OSTI2020

Effects of Intercalating Molecules on the Polymer Properties of DNA

Atomic force microscopy (AFM) enables determination of physical properties from single DNA molecules. Insertion of aromatic molecules into the structure of DNA results in morphological changes. However, the accompanying changes to elastic properties due to this insertion are not fully understood. AFM was used to examine the morphological effects of intercalator binding and report changes in the elastic properties of intrinsically straight DNA molecules. The persistence length and polymer extension were characterized in the presence of three intercalating molecules: ethidium bromide and the less well studied chloroquine and acridine. It was found that all three intercalators significantly increased the bending persistence length. In addition, an analysis of the normal bending modes of the static molecules corroborated these results. Furthermore, this approach of measuring binding effects of intercalators on DNA physical properties using a model system of intrinsically straight DNA is applicable to other DNA binding ligands and other modes of DNA interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Fully R2R-Printed Carbon-Nanotube-Based Limitless Length of Flexible Active-Matrix for Electrophoretic Display Application

A limitless-length flexible active-matrix implies that virtually any surface can be rendered into an interactive medium when laminated with electrophoretic or organic light-emitting diode sheets. However, performance, cost, and size limitations of current fabrication technologies and semiconducting materials, typically utilized in thin film transistor (TFT) active matrices (TFT-AMs), have hindered progress, thus preventing the realization of fully printed TFT-AMs on a plastic roll. Here, a new high-purity semiconducting single-walled carbon nanotube (s-SWCNT) ink is prepared by first isolating 99.9% pure s-SWCNTs via conjugated polymer extraction, and then utilizing a ligand-exchange method to formulate a novel hydrophilic gravure-compatible semiconducting ink. Based on the s-SWCNT ink, a fully additive manufacturing process using roll-to-roll (R2R) gravure printing enables the fabrication of a flexible TFT-AM, overcoming performance, cost, and size limitations. TFT-AMs with 10 to 40 PPI resolution where average mobility of 0.23 ± 0.12 cm 2 V –1 s –1 , average on–off ratio of 10 4.1 , and threshold voltage variation of ±13% are attained. As a proof of concept, an inexpensive and flexible electrophoretic display is demonstrated by simply laminating an electrophoretic sheet onto the R2R gravure-printed s-SWCNT-based TFT-AM.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis

Abstract We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for the simulation and analysis of chemical kinetic mechanisms, including multiphase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it easy to develop and allowing it to take advantage of Julia's extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy‐to‐call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis, and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS.

Johnson, Matthew S.↗
DOE OSTI2026

The high explosives & affected targets (HEAT) dataset

Artificial Intelligence (AI) surrogate models offer a computationally efficient alternative to full-physics simulations, yet no existing datasets are publicly available for training, testing, and validation of machine learning models of the dynamics of high-explosive driven shocks through multiple materials. Shock propagation through materials is a computationally challenging problem because simulations must include material-specific equations of state (EOS) along with descriptions of other physical processes such as plastic deformation, phase change, damage processes, fluid instabilities, and multi-material interactions. Shocks are typically initiated by high-velocity impacts or explosive loading. The latter case necessitates the addition of models of reactive materials to represent high-explosive (HE) detonation. Here, to address the lack of an expansive dataset for multi-material shock propagation in the AI/ML community, we present the High-Explosives and Affected Targets (HEAT) Dataset. HEAT is a physics-rich collection of two-dimensional, cylindrically symmetric, simulations generated using an Eulerian, multi-material, shock-propagation code developed at Los Alamos National Laboratory. The dataset includes two partitions: (1) the expanding shock-cylinder (CYL) simulations, Figs. 1, and (2) the Perturbed Layered Interface (PLI) simulations, Fig. 2. Entries in both partitions consist of time series of arrays of thermodynamic fields (pressure, density, and temperature), kinematic fields (position and velocity), and additional fields that depend on thermodynamic and/or kinematic fields (e.g., material stress). Materials in the CYL partition include solids (aluminium, copper, depleted uranium, stainless steel, tantalum, and a generic polymer), a liquid (water), gases (air, nitrogen), and a generic detonating material (high explosive, HE). The PLI partition spans a highly varying geometry but consists of fixed materials across entries: Copper, aluminium, stainless steel, generic polymer, and generic HE. HEAT captures critical phenomena such as momentum transfer, shock propagation, plastic deformation, and thermal effects, making HEAT a valuable benchmark for development of AI/ML emulation of multi-material shock propagation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantitative assessment of particle dispersion in polymeric composites and its effect on mechanical properties

In this work, an automated image analysis tool is developed to establish quantitative correlations between the particle/cluster size distribution and the mechanical properties of particle reinforced polymer composites (PRPC).This automated image analysis tool is developed within python programming software to process and analyze the microstructural images of the polymerbased composite materials. The spent coffee bean powder (SCBP) reinforced poly-propylene carbonate (PPC) polymer composite with differing wt.% of the filler is selected for the analysis. Detailed statistical analysis of the microstructural images reveals that ‘clustering of clusters’ is also presented in addition to the most commonly reported ‘clustering of particles’, and the distribution of particle/clusters is bimodal. Based on these findings, an effective volume fraction for the filler material is proposed to mainly capture the agglomeration effect. With this effective volume fraction, the standard rule-of-mixture model correctly captures the experimentally measured tensile strength and modulus as a function of filler wt.%. Further, the applicability of this effective volume fraction for other theoretical models is also analyzed. The detailed statistical analysis of the microstructure and the proposed effective volume fraction helps to develop a deeper quantitative understanding of the PRPC than the conventional qualitative correlation of microstructural features with the properties and failure processes.

36 MATERIALS SCIENCE↗