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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

We study the electronic structure of C{sub 60} fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C{sub 60}-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C{sub 60} fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C{sub 61}-butyric acid methyl ester (PCBM)-P3MT complex.

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

Tunable and Robust Optical and Structural Properties of a Cooperative Squaraine-Dye Aggregate-DNA DX-DAE Tile System

Molecular excitons, which are excitations delocalized over multiple dyes in a wavelike manner, are of interest for a wide range of applications, including quantum information science. Numerous studies have templated a variety of synthetic dyes via a DNA scaffold to induce dye aggregation to create molecular excitons upon photoexcitation. Dye aggregate optical properties are critically dependent on relative dye geometry and local environment; therefore, an understanding of dye-dye and DNA-dye interactions is critical for advancing toward more complex DNA-dye systems. The extensively studied DNA Holliday junction (HJ) and less-studied double-crossover (DX) tile motif are fundamental test beds for designing complex and ultimately modular DNA-dye architectures. Here, we report the first study of single-linked squaraine dye aggregation and exciton delocalization on a larger and more stable (compared with the HJ) DX tile motif. We first highlight a few DNA-dye constructs that support single dyes and aggregates with distinct optical properties that are both tunable—through sample design, buffer conditions, and heat treatment—and robust to environment changes, including transfer to solid phase. Next, we assess several experimental and design considerations that demonstrate directed dye-driven assembly of a novel double-tile DNA configuration. Our results demonstrate that single-linked squaraine dyes templated to DX tiles provide a viable research path to design and evaluate dye aggregate networks that support exciton delocalization. We include herein the first report of exciton delocalization in the solid phase in a DNA-dye construct. Additionally, our findings indicate that dye aggregation impacts the assembly of the DNA-dye construct, and, in some cases, thereby cooperates with the DNA to determine a final robust system configuration. Finally, we show that a controlled annealing schedule can be employed to promote the homogeneous assembly of DNA-dye constructs. The findings in this study contribute to the understanding of DNA-dye systems and the relevant factors involved in their directed assembly to achieve specific constructs with desirable properties.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Rationalizing the suitability of rhodamines as chromophores in dye-sensitized solar cells: A systematic molecular design study

Here, rhodamines are chromophores that are employed in many dye applications. Their strong optical absorption in the visible region of the electromagnetic spectrum renders them attractive dye candidates for dye-sensitized solar cells (DSCs). However, they have not yet been systematically tested in DSCs as single- or co-sensitizers. Recent advances in concerted experimental and computational workflows involving molecular design protocols can afford a better understanding of the molecular origins of the optoelectronic properties in these sensitizers. Herein, we examine the suitability of rhodamines R560 (1), R575 (2), R590 (3), R610 (4), R620 (5), R640 (6), and R3B (7) as chromophores in co-sensitized DSCs. Our study follows a stepwise approach. Initially, structural and optical properties of the dyes are investigated by experimental and computational methods to reveal structure-property relationships and other useful features for DSC applications. Subsequently, 1-7 are investigated at the dye···TiO 2 interface, both by calculations of dye-adsorption onto the surface of a modeled (TiO 2 ) 9 cluster, and by experimental studies of dye-adsorption on TiO 2 . For that purpose, a selection of rhodamine dyes are paired together (1 and 5) and (1 and 7) for co-sensitization, among which 5 is also co-adsorbed with a fluorescein dye in order to explore chemical compatibility factors. The best dye candidates are identified from the findings of these adsorption studies in terms of dye aggregation, anchoring modes, and panchromatic response. Despite their promising dye…TiO 2 adsorption and optical prospects, our results show that rhodamines lack a suitable intramolecular charge transfer pathway for dye-to-TiO 2 electron injection to occur, thus precluding their photovoltaic function as DSC dyes. Our results are then assessed against ostensibly disparate reports of rhodamines performing successfully in DSC devices; this comparison necessitated the internal reproduction of previously reported co-sensitization experiments on 2 with the industrial standard reference dye, N3. We achieve reconciliation between our results and those in the literature by reasoning that while rhodamines cannot deliver photovoltaic function in DSCs in their own right, they can either act to facilitate or deplete the photovoltaic output of a DSC indirectly by affecting the TiO 2 adsorption prospects of a photovoltaic-active dye with which a rhodamine is co-sensitized.

14 SOLAR ENERGY↗
DOE OSTI2022

Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates

Dye aggregates are of interest for excitonic applications, including biomedical imaging, organic photovoltaics, and quantum information systems. Dyes with large transition dipole moments (μ) are necessary to optimize coupling within dye aggregates. Extinction coefficients (ε) can be used to determine the μ of dyes, and so dyes with a large ε (>150,000 M –1 cm –1 ) should be engineered or identified. However, dye properties leading to a large ε are not fully understood, and low-throughput methods of dye screening, such as experimental measurements or density functional theory (DFT) calculations, can be time-consuming. In order to screen large datasets of molecules for desirable properties (i.e., large ε and μ), a computational workflow was established using machine learning (ML), DFT, time-dependent (TD-) DFT, and molecular dynamics (MD). ML models were developed through training and validation on a dataset of 8802 dyes using structural features. A Classifier was developed with an accuracy of 97% and a Regressor was constructed with an R2 of above 0.9, comparing between experiment and ML prediction. Using the Regressor, the ε values of over 18,000 dyes were predicted. The top 100 dyes were further screened using DFT and TD-DFT to identify 15 dyes with a μ relative to a reference dye, pentamethine indocyanine dye Cy5. Two benchmark MD simulations were performed on Cy5 and Cy5.5 dimers, and it was found that MD could accurately capture experimental results. The results of this study exhibit that our computational workflow for identifying dyes with a large μ for excitonic applications is effective and can be used as a tool to develop new dyes for excitonic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Design and synthesis of diazirine‐containing dyes for polypropylene fibre: A study on the effect of alkyl chain

Abstract The dyeing of polypropylene fabrics utilising conventional‐disperse dyes often meets poor colour yield and fastness problems, fundamentally caused by the low affinity between dyes and polypropylene fibres. In this article, a new class of hydrophobic reactive dyes that can react with polypropylene were designed using diazirine moiety as a reactive group, azo structure as a chromophore, and an ester group as a linking bridge. The difference among these dyes was the alkyl chain length on the azo chromophore, which was used to fine‐tune the affinity between the dyes and fibre. The structures of the synthesised dyes and intermediates were characterised and confirmed using nuclear magnetic resonance, mass spectrometry, and infrared spectrometry. The absorption and thermal properties of the dyes were also studied to ensure their feasibility for dyeing application. In addition, the diazirine dyes were successfully applied to dye polypropylene fabrics using a two‐step process by dyeing in a non‐aqueous solvent and fixing it under heating. The dyes and polypropylene fibre were demonstrated to react, where the fixation values were in the range 64.5–76.4%. The systematic study of the structure–property relationship demonstrated the positive effect of the alkyl chain in promoting colour yield, however, accompanied by a slightly reduced fixation value. Due to the chemical bonding of the dye molecules to the fibre, the dyed polypropylene fabrics exhibited excellent colour fastness property, making the dyeing technology very promising for future industrial applications.

Guo, Guangluo↗
DOE OSTI2025

Extraction, purification, and reuse of dyes from coloured polyester textiles

The removal of dyes from coloured textile waste represents a sustainable approach to textile recycling, enabling the recovery of valuable chemical, and material resources that would otherwise be discarded. Up to 40% of the greenhouse gas emissions from textiles originate from dye production, making efficient recycling of dyes a major opportunity for curbing emissions and minimizing waste in both textile manufacturing and recycling. Here, in this study, we demonstrate a process for the extraction, purification, and reuse of mixed dyes from polyester textiles using bio-based, non-hazardous solvents selected on the basis of computational predictions for polyester and dye solubilities. Extracted dyes are purified to individual compounds using counter-current chromatography and analysed via liquid chromatography-mass spectrometry. Post-extraction characterization of the extracted dyes and polymer substrate confirms dye colour retention and polyester fabric property preservation. Dye recycling is demonstrated by redyeing colour-free fabrics with the recovered dyes. We further show a potential process configuration for dye removal using a flow-through reactor packed with a textile substrate. The proposed dye removal process produces reusable, recyclable dyes, and dye-free fabrics, thus facilitating textile recycling.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Dye doped concentric shell nanoparticles for enhanced photophysical performance of downconverting light emitting diodes

In this study, we examined the potential for perylene dye doped nanoparticles to enhance Light Emitting Diodes (LED) efficacy by minimizing π–π intermolecular aggregation, and enhancing photoluminescence and photostability of the dye molecules in the solid state. Towards this end, we encapsulated perylene dyes, suitably modified with a reactive silica precursor, into silica nanoparticles within a silica-dye-silica concentric layered shell. We found that the fluorescent yield was higher when the dye was embedded in a buried concentric shell within the silica nanoparticles (NPs) compared to an undoped shell/dye doped core nanoparticle morphology or unencapsulated dye with the same net dye concentration in solution. A strong dependence of relative quantum yield on dye doping concentration in the silica-dye-silica nanoparticles was observed. The uniform ~ 100 nm large silica-dye-silica layered nanoparticles were used to prepare transparent dye doped silica nanoparticle/silicone nanocomposites. Dye doped silica nanoparticle/silicone nanocomposites exhibited higher photostability than the unencapsulated dye samples during long time aging tests under a blue LED with a wavelength of 455 nm at 300 ± 3% mA for 24 h. Novel dye doped layered silica NPs and their nanocomposites offer scope for developing organic luminescent materials into efficient and color-tunable light emitters for low-cost display, lighting, and optical communication applications.

42 ENGINEERING↗
NASA NTRS2005

Improved Charge-Transfer Fluorescent Dyes

Improved charge-transfer fluorescent dyes have been developed for use as molecular probes. These dyes are based on benzofuran nuclei with attached phenyl groups substituted with, variously, electron donors, electron acceptors, or combinations of donors and acceptors. Optionally, these dyes could be incorporated as parts of polymer backbones or as pendant groups or attached to certain surfaces via self-assembly-based methods. These dyes exhibit high fluorescence quantum yields -- ranging from 0.2 to 0.98, depending upon solvents and chemical structures. The wavelengths, quantum yields, intensities, and lifetimes of the fluorescence emitted by these dyes vary with (and, hence, can be used as indicators of) the polarities of solvents in which they are dissolved: In solvents of increasing polarity, fluorescence spectra shift to longer wavelengths, fluorescence quantum yields decrease, and fluorescence lifetimes increase. The wavelengths, quantum yields, intensities, and lifetimes are also expected to be sensitive to viscosities and/or glass-transition temperatures. Some chemical species -- especially amines, amino acids, and metal ions -- quench the fluorescence of these dyes, with consequent reductions in intensities, quantum yields, and lifetimes. As a result, the dyes can be used to detect these species. Another useful characteristic of these dyes is a capability for both two-photon and one-photon absorption. Typically, these dyes absorb single photons in the ultraviolet region of the spectrum (wavelengths < 400 nm) and emit photons in the long-wavelength ultraviolet, visible, and, when dissolved in some solvents, near-infrared regions. In addition, these dyes can be excited by two-photon absorption at near-infrared wavelengths (600 to 800 nm) to produce fluorescence spectra identical to those obtained in response to excitation by single photons at half the corresponding wavelengths (300 to 400 nm). While many prior fluorescent dyes exhibit high quantum yields, solvent-polarity- dependent fluorescence behavior, susceptibility to quenching by certain chemical species, and/or two-photon fluorescence, none of them has the combination of all of these attributes. Because the present dyes do have all of these attributes, they have potential utility as molecular probes in a variety of applications. Examples include (1) monitoring curing and deterioration of polymers; (2) monitoring protein expression; (3) high-throughput screening of drugs; (4) monitoring such chemical species as glucose, amines, amino acids, and metal ions; and (5) photodynamic therapy of cancers and other diseases.

Meador, Michael↗
DOE OSTI2012

Preparation of surface modified zinc oxide nanoparticle with high capacity dye removal ability

Highlights: ► Amine-functionalized zinc oxide nanoparticle (AFZON) was synthesized. ► Isotherm and kinetics data followed Langmuir isotherm and pseudo-second order kinetic model, respectively. ► Q{sub 0} of ZON for AB25, DR23 and DR31 was 20, 12 and 15 mg/g, respectively. ► Q{sub 0} of AFZON for AB25, DR23 and DR31 was 1250, 1000 and 1429 mg/g, respectively. ► AFZON was regenerated at pH 12. -- Abstract: In this paper, the surface modification of zinc oxide nanoparticle (ZON) by amine functionalization was studied to prepare high capacity adsorbent. Dye removal ability of amine-functionalized zinc oxide nanoparticle (AFZON) and zinc oxide nanoparticle (ZON) was also investigated. The physical characteristics of AFZON were studied using Fourier transform infrared (FTIR), scanning electron microscopy (SEM) and X-ray diffraction (XRD). Acid Blue 25 (AB25), Direct Red 23 (DR23) and Direct Red 31 (DR31) were used as model compounds. The effect of operational parameters such as dye concentration, adsorbent dosage, pH and salt on dye removal was evaluated. The isotherm and kinetic of dye adsorption were studied. The maximum dye adsorption capacity (Q{sub 0}) was 20 mg/g AB25, 12 mg/g DR23 and 15 mg/g DR31 for ZON and 1250 mg/g AB25, 1000 mg/g DR23 and 1429 mg/g DR31 for AFZON. It was found that dye adsorption followed Langmuir isotherm. Adsorption kinetic of dyes was found to conform to pseudo-second order kinetics. Dye desorption tests (adsorbent regeneration) showed that the maximum dye release of 90% AB25, 86% for DR23 and 90% for DR31 were achieved in aqueous solution at pH 12. Based on the data of the present investigation, it can be concluded that the AFZON being an adsorbent with high dye adsorption capacity might be a suitable alternative to remove dyes from colored aqueous solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Zinc ferrite nanoparticle as a magnetic catalyst: Synthesis and dye degradation

Graphical abstract: Photocatalytic degradation of Reactive Red 198 and Reactive Red 120 by the synthesized zinc ferrite nanoparticle. - Highlights: • Magnetic zinc ferrite nanoparticle was synthesized and characterized. • Photocatalytic dye degradation by magnetic nanoparticle was studied. • Formate, acetate and oxalate were detected as dominant dye degradation aliphatic intermediates. • Nitrate and sulfate ions were detected as mineralization products of dyes. • Zinc ferrite nanoparticle was an effective magnetic photocatalyst to degrade dyes. - Abstract: In this paper, magnetic zinc ferrite (ZnFe{sub 2}O{sub 4}) nanoparticle was synthesized and its photocatalytic dye degradation ability from colored wastewater was studied. Reactive Red 198 (RR198) and Reactive Red 120 (RR120) were used as model dyes. The characteristics of ZnFe{sub 2}O{sub 4} were investigated using Fourier transform infrared (FTIR), X-ray diffraction (XRD) and scanning electron microscope (SEM). Photocatalytic dye degradation by ZnFe{sub 2}O{sub 4} was studied by UV–vis spectrophotometer and ion chromatography (IC). The effects of ZnFe{sub 2}O{sub 4} dosage, initial dye concentration and salt on dye degradation were evaluated. Formate, acetate and oxalate anions were detected as dominant aliphatic intermediate. Inorganic anions (nitrate and sulfate anions) were detected as dye mineralization products. The results indicated that ZnFe{sub 2}O{sub 4} could be used as a magnetic photocatalyst to degrade dyes from colored wastewater.

36 MATERIALS SCIENCE↗