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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electrothermally Driven Reconfiguration of Microrobotic Beam Structures for the ChipSail System

Solar sailing enables efficient propellant-free attitude adjustment and orbital maneuvers of solar sail spacecraft with high area-to-mass ratios. However, the heavy supporting mass for large solar sails inevitably leads to low area-to-mass ratios. Inspired by chip-scale satellites, a chip-scale solar sail system named ChipSail, consisting of microrobotic solar sails and a chip-scale satellite, was proposed in this work. The structural design and reconfigurable mechanisms of an electrothermally driven microrobotic solar sail made of Al\Ni 50 Ti 50 bilayer beams were introduced, and the theoretical model of its electro-thermo-mechanical behaviors was established. The analytical solutions to the out-of-plane deformation of the solar sail structure appeared to be in good agreement with the finite element analysis (FEA) results. A representative prototype of such solar sail structures was fabricated on silicon wafers using surface and bulk microfabrication, followed by an in-situ experiment of its reconfigurable property under controlled electrothermal actuation. The experimental results demonstrated significant electro-thermo-mechanical deformation of such microrobotic bilayer solar sails, showing great potential in the development of the ChipSail system. Analytical solutions to the electro-thermo-mechanical model, as well as the fabrication process and characterization techniques, provided a rapid performance evaluation and optimization of such microrobotic bilayer solar sails for the ChipSail.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Unified Nanotechnology Format: One Way to Store Them All

The domains of DNA and RNA nanotechnology are steadily gaining in popularity while proving their value with various successful results, including biosensing robots and drug delivery cages. Nowadays, the nanotechnology design pipeline usually relies on computer-based design (CAD) approaches to design and simulate the desired structure before the wet lab assembly. To aid with these tasks, various software tools exist and are often used in conjunction. However, their interoperability is hindered by a lack of a common file format that is fully descriptive of the many design paradigms. Therefore, in this paper, we propose a Unified Nanotechnology Format (UNF) designed specifically for the biomimetic nanotechnology field. UNF allows storage of both design and simulation data in a single file, including free-form and lattice-based DNA structures. By defining a logical and versatile format, we hope it will become a widely accepted and used file format for the nucleic acid nanotechnology community, facilitating the future work of researchers and software developers. Together with the format description and publicly available documentation, we provide a set of converters from existing file formats to simplify the transition. Finally, we present several use cases visualizing example structures stored in UNF, showcasing the various types of data UNF can handle.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
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

Photocrosslinking Probes Proximity of Thymine Modifiers Tethering Excitonically Coupled Dye Aggregates to DNA Holliday Junction

A DNA Holliday junction (HJ) has been used as a versatile scaffold to create a variety of covalently templated molecular dye aggregates exhibiting strong excitonic coupling. In these dye-DNA constructs, one way to attach dyes to DNA is to tether them via single long linkers to thymine modifiers incorporated in the core of the HJ. Here, using photoinduced [2 + 2] cycloaddition (photocrosslinking) between thymines, we investigated the relative positions of squaraine-labeled thymine modifiers in the core of the HJ, and whether the proximity of thymine modifiers correlated with the excitonic coupling strength in squaraine dimers. Photocrosslinking between squaraine-labeled thymine modifiers was carried out in two distinct types of configurations: adjacent dimer and transverse dimer. The outcomes of the reactions in terms of relative photocrosslinking yields were evaluated by denaturing polyacrylamide electrophoresis. We found that for photocrosslinking to occur at a high yield, a synergetic combination of three parameters was necessary: adjacent dimer configuration, strong attractive dye–dye interactions that led to excitonic coupling, and an A-T neighboring base pair. The insight into the proximity of dye-labeled thymines in adjacent and transverse configurations correlated with the strength of excitonic coupling in the corresponding dimers. To demonstrate a utility of photocrosslinking, we created a squaraine tetramer templated by a doubly crosslinked HJ with increased thermal stability. These findings provide guidance for the design of HJ-templated dye aggregates exhibiting strong excitonic coupling for exciton-based applications such as organic optoelectronics and quantum computing.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Symmetry Breaking Charge Transfer in DNA-Templated Perylene Dimer Aggregates

Molecular aggregates are of interest to a broad range of fields including light harvesting, organic optoelectronics, and nanoscale computing. In molecular aggregates, nonradiative decay pathways may emerge that were not present in the constituent molecules. Such nonradiative decay pathways may include singlet fission, excimer relaxation, and symmetry-breaking charge transfer. Singlet fission, sometimes referred to as excitation multiplication, is of great interest to the fields of energy conversion and quantum information. For example, endothermic singlet fission, which avoids energy loss, has been observed in covalently bound, linear perylene trimers and tetramers. In this work, the electronic structure and excited-state dynamics of dimers of a perylene derivative templated using DNA were investigated. Specifically, DNA Holliday junctions were used to template the aggregation of two perylene molecules covalently linked to a modified uracil nucleobase through an ethynyl group. The perylenes were templated in the form of monomer, transverse dimer, and adjacent dimer configurations. The electronic structure of the perylene monomers and dimers were characterized via steady-state absorption and fluorescence spectroscopy. Initial insights into their excited-state dynamics were gleaned from relative fluorescence intensity measurements, which indicated that a new nonradiative decay pathway emerges in the dimers. Femtosecond visible transient absorption spectroscopy was subsequently used to elucidate the excited-state dynamics. A new excited-state absorption feature grows in on the tens of picosecond timescale in the dimers, which is attributed to the formation of perylene anions and cations resulting from symmetry-breaking charge transfer. Given the close proximity required for symmetry-breaking charge transfer, the results shed promising light on the prospect of singlet fission in DNA-templated molecular aggregates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Effect of Substituent Location on the Relationship between the Transition Dipole Moments, Difference Static Dipole, and Hydrophobicity in Squaraine Dyes for Quantum Information Devices

Aggregates of organic dyes that exhibit excitonic coupling have a wide array of applications, including medical imaging, organic photovoltaics, and quantum information devices. The optical properties of a dye monomer, as a basis of dye aggregate, can be modified to strengthen excitonic coupling. Squaraine (SQ) dyes are attractive for those applications due to their strong absorbance peak in the visible range. While the effects of substituent types on the optical properties of SQ dyes have been previously examined, the effects of various substituent locations have not yet been investigated. In this study, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used to investigate the relationships between SQ substituent location and several key properties of the performance of dye aggregate systems, namely, difference static dipole (Δd), transition dipole moment (μ), hydrophobicity, and the angle (θ) between Δd and μ. We found that attaching substituents along the long axis of the dye could increase μ while placement off the long axis was shown to increase Δd and reduce θ. The reduction in θ is largely due to a change in the direction of Δd as the direction of μ is not significantly affected by substituent position. Hydrophobicity decreases when electron-donating substituents are located close to the nitrogen of the indolenine ring. These results provide insight into the structure–property relationships of SQ dyes and guide the design of dye monomers for aggregate systems with desired properties and performance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Prediction of Solute Segregation at Metal/Oxide Interfaces Using Machine Learning Approaches

The atomic structure and chemistry at metal/oxide interfaces play a crucial role in determining their properties. However, studying semi-coherent metal/oxide interfaces that include misfit dislocations through density functional theory (DFT) is often computationally expensive due to the large number of atoms involved, ranging from hundreds to thousands. In this study, we explore solute segregation behavior at the Fe/Y 2 O 3 interface—an important model interface for cladding applications in nuclear fission reactors—by combining DFT calculations with a machine learning (ML) approach. ML models are trained using DFT-calculated segregation energies (𝐸 𝑆𝑒𝑔 ) to identify the key chemical and geometric factors influencing solute segregation at metal/oxide interfaces, revealing the competition between these features in determining 𝐸 𝑆𝑒𝑔 . Moreover, the segregation behavior at a specific Fe/Y 2 O 3 interface is predicted with high accuracy using ML models trained on data from this interface. Furthermore, it is found that the ML models could also predict solute segregation at a different Fe/Y 2 O 3 interface with a new orientation relationship (OR), at a computational cost of less than 1/45 of that required for similar DFT calculations.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

In Situ Study of the Impact of Aberration-Corrected Electron-Beam Lithography on the Electronic Transport of Suspended Graphene Devices

The implementation of aberration-corrected electron beam lithography (AC-EBL) in a 200 keV scanning transmission electron microscope (STEM) is a novel technique that could be used for the fabrication of quantum devices based on 2D atomic crystals with single nanometer critical dimensions, allowing to observe more robust quantum effects. In this work we study electron beam sculpturing of nanostructures on suspended graphene field effect transistors using AC-EBL, focusing on the in situ characterization of the impact of electron beam exposure on device electronic transport quality. When AC-EBL is performed on a graphene channel (local exposure) or on the outside vicinity of a graphene channel (non-local exposure), the charge transport characteristics of graphene can be significantly affected due to charge doping and scattering. While the detrimental effect of non-local exposure can be largely removed by vigorous annealing, local-exposure induced damage is irreversible and cannot be fixed by annealing. We discuss the possible causes of the observed exposure effects. Our results provide guidance to the future development of high-energy electron beam lithography for nanomaterial device fabrication.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

The Terahertz Dynamics of an Aqueous Nanoparticle Suspension: An Inelastic X-ray Scattering Study

We used the high-resolution Inelastic X-ray Scattering beamline of the Advanced Photon Source at Argonne National Laboratory to measure the terahertz spectrum of pure water and a dilute aqueous suspension of 15 nm diameter spherical Au nanoparticles (Au-NPs). We observe that, despite their sparse volume concentration of about 0.5%, the immersed NPs strongly influence the collective molecular dynamics of the hosting liquid. We investigate this effect through a Bayesian inference analysis of the spectral lineshape, which elucidates how terahertz transport properties of water change upon Au-NP immersion. In particular, we observe a nearly complete disappearance of the longitudinal acoustic mode and a mildly decreased ability to support shear wave propagation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Segmented Microfluidic Flow Reactors for Nanomaterial Synthesis

Microfluidic reactors have remarkably promoted the synthesis and investigation of advanced nanomaterials due to their continuous mode and accelerated heat/mass transfer. Notably, segmented microfluidic flow reactors (SMFRs) are an important class of microfluidic reactors that have been developed to accurately manipulate nanomaterial synthesis by further improvement of the residence time distributions and unique flow behaviors. This review provided a survey of the nanomaterial synthesis in SMFRs for the aspects of fluid dynamics, flow patterns, and mass transfer among and within distinct phases and provided examples of the synthesis of versatile nanomaterials via the use of different flow patterns.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnetoelectric Composites: Applications, Coupling Mechanisms, and Future Directions

Multiferroic (MF)-magnetoelectric (ME) composites, which integrate magnetic and ferroelectric materials, exhibit a higher operational temperature (above room temperature) and superior (several orders of magnitude) ME coupling when compared to single-phase multiferroic materials. Room temperature control and the switching of magnetic properties via an electric field and electrical properties by a magnetic field has motivated research towards the goal of realizing ultralow power and multifunctional nano (micro) electronic devices. Here, some of the leading applications for magnetoelectric composites are reviewed, and the mechanisms and nature of ME coupling in artificial composite systems are discussed. Ways to enhance the ME coupling and other physical properties are also demonstrated. Finally, emphasis is given to the important open questions and future directions in this field, where new breakthroughs could have a significant impact in transforming scientific discoveries to practical device applications, which can be well-controlled both magnetically and electrically.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Polarization Dependent Excitation and High Harmonic Generation from Intense Mid-IR Laser Pulses in ZnO

The generation of high order harmonics from femtosecond mid-IR laser pulses in ZnO has shown great potential to reveal new insight into the ultrafast electron dynamics on a few femtosecond timescale. In this work we report on the experimental investigation of photoluminescence and high-order harmonic generation (HHG) in a ZnO single crystal and polycrystalline thin film irradiated with intense femtosecond mid-IR laser pulses. The ellipticity dependence of the HHG process is experimentally studied up to the 17th harmonic order for various driving laser wavelengths in the spectral range 3–4 µm. Interband Zener tunneling is found to exhibit a significant excitation efficiency drop for circularly polarized strong-field pump pulses. For higher harmonics with energies larger than the bandgap, the measured ellipticity dependence can be quantitatively described by numerical simulations based on the density matrix equations. The ellipticity dependence of the below and above ZnO band gap harmonics as a function of the laser wavelength provides an efficient method for distinguishing the dominant HHG mechanism for different harmonic orders.

tunneling excitation↗
DOE OSTI2021

Nanoscale Superconducting States in the Fe-Based Filamentary Superconductor of Pr-Doped CaFe 2 As 2

The low-temperature scanning tunneling microscope and spectroscopy (STM/STS) are used to visualize superconducting states in the cleaved single crystal of 9% praseodymium-doped CaFe 2 As 2 (Pr-Ca122) with Tc ≈ 30 K. The spectroscopy shows strong spatial variations in the density of states (DOS), and the superconducting map constructed from spectroscopy discloses a localized superconducting phase, as small as a single unit cell. The comparison of the spectra taken at 4.2 K and 22 K (below vs. close to the bulk superconducting transition temperature) from the exact same area confirms the superconducting behavior. Nanoscale superconducting states have been found near Pr dopants, which can be identified using dI/dV conductance maps at +300 mV. There is no correlation of the local superconductivity to the surface reconstruction domain and surface defects, which reflects its intrinsic bulk behavior. We, therefore, suggest that the local strain of Pr dopants is competing with defects induced local magnetic moments; this competition is responsible for the local superconducting states observed in this Fe-based filamentary superconductor.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Iron Oxide Nanorings and Nanotubes for Magnetic Hyperthermia: The Problem of Intraparticle Interactions

Magnetic interactions can play an important role in the heating efficiency of magnetic nanoparticles. Although most of the time interparticle magnetic interactions are a dominant source, in specific cases such as multigranular nanostructures intraparticle interactions are also relevant and their effect is significant. In this work, we have prepared two different multigranular magnetic nanostructures of iron oxide, nanorings (NRs) and nanotubes (NTs), with a similar thickness but different lengths (55 nm for NRs and 470 nm for NTs). In this way, we find that the NTs present stronger intraparticle interactions than the NRs. Magnetometry and transverse susceptibility measurements show that the NTs possess a higher effective anisotropy and saturation magnetization. Despite this, the AC hysteresis loops obtained for the NRs (0–400 Oe, 300 kHz) are more squared, therefore giving rise to a higher heating efficiency (maximum specific absorption rate, SARmax = 110 W/g for the NRs and 80 W/g for the NTs at 400 Oe and 300 kHz). These results indicate that the weaker intraparticle interactions in the case of the NRs are in favor of magnetic hyperthermia in comparison with the NTs.

magnetic hyperthermia↗
DOE OSTI2021

The Creation of True Two-Dimensional Silicon Carbide

This paper reports the successful synthesis of true two-dimensional silicon carbide using a top-down synthesis approach. Theoretical studies have predicted that 2D SiC has a stable planar structure and is a direct band gap semiconducting material. Experimentally, however, the growth of 2D SiC has challenged scientists for decades because bulk silicon carbide is not a van der Waals layered material. Adjacent atoms of SiC bond together via covalent sp3 hybridization, which is much stronger than van der Waals bonding in layered materials. Additionally, bulk SiC exists in more than 250 polytypes, further complicating the synthesis process, and making the selection of the SiC precursor polytype extremely important. This work demonstrates, for the first time, the successful isolation of 2D SiC from hexagonal SiC via a wet exfoliation method. Unlike many other 2D materials such as silicene that suffer from environmental instability, the created 2D SiC nanosheets are environmentally stable, and show no sign of degradation. 2D SiC also shows interesting Raman behavior, different from that of the bulk SiC. Our results suggest a strong correlation between the thickness of the nanosheets and the intensity of the longitudinal optical (LO) Raman mode. Furthermore, the created 2D SiC shows visible-light emission, indicating its potential applications for light-emitting devices and integrated microelectronics circuits. We anticipate that this work will cause disruptive impact across various technological fields, ranging from optoelectronics and spintronics to electronics and energy applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Controlled Fabrication of Quality ZnO NWs/CNTs and ZnO NWs/Gr Heterostructures via Direct Two-Step CVD Method

A novel and advanced approach of growing zinc oxide nanowires (ZnO NWs) directly on single-walled carbon nanotubes (SWCNTs) and graphene (Gr) surfaces has been demonstrated through the successful formation of 1D–1D and 1D–2D heterostructure interfaces. The direct two-step chemical vapor deposition (CVD) method was utilized to ensure high-quality materials’ synthesis and scalable production of different architectures. Iron-based universal compound molecular ink was used as a catalyst in both processes (a) to form a monolayer of horizontally defined networks of SWCNTs interfaced with vertically oriented ZnO NWs and (b) to grow densely packed ZnO NWs directly on a graphene surface. We show here that our universal compound molecular ink is efficient and selective in the direct synthesis of ZnO NWs/CNTs and ZnO NWs/Gr heterostructures. Heterostructures were also selectively patterned through different fabrication techniques and grown in predefined locations, demonstrating an ability to control materials’ placement and morphology. Several characterization tools were employed to interrogate the prepared heterostructures. ZnO NWs were shown to grow uniformly over the network of SWCNTs, and much denser packed vertically oriented ZnO NWs were produced on graphene thin films. Such heterostructures can be used widely in many potential applications, such as photocatalysts, supercapacitors, solar cells, piezoelectric or thermal actuators, as well as chemical or biological sensors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels

Computational models that reveal the structural response of polymer gels to changing, dissolved reactive chemical species would provide useful information about dynamically evolving environments. However, it remains challenging to devise one computational approach that can capture all the interconnected chemical events and responsive structural changes involved in this multi-stage, multi-component process. Here, we augment the dissipative particle dynamics (DPD) method to simulate the reaction of a gel with diffusing, dissolved chemicals to form kinetically stable complexes, which in turn cause concentration-dependent deformation of the gel. Using this model, we also examine how the addition of new chemical stimuli and subsequent reactions cause the gel to exhibit additional concentration-dependent structural changes. Through these DPD simulations, we show that the gel forms multiple latent states (not just the “on/off”) that indicate changes in the chemical composition of the fluidic environment. Hence, the gel can actuate a range of motion within the system, not just movements corresponding to the equilibrated swollen or collapsed states. Moreover, the system can be used as a sensor, since the structure of the layer effectively indicates the presence of chemical stimuli.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of Carbon Nanofiber Clustering on the Micromechanical Properties of a Cement Paste

The use of carbon nanofibers (CNFs) in cement systems has received significant interest over the last decade due to their nanoscale reinforcing potential. However, despite many reports on the formation of localized CNF clusters, their effect on the cement paste micromechanical properties and relation to the mechanical response at the macroscopic scale are still not fully understood. In this study, grid nanoindentation coupled with scanning electron microscopy and energy dispersive spectroscopy was used to determine the local elastic indentation modulus and hardness of a portland cement paste containing 0.2% CNFs with sub-micro and microscale CNF clusters. The presence of low stiffness and porous assemblage of phases (modulus of 15–25 GPa) was identified in the cement paste with CNFs and was attributed primarily to the interfacial zone surrounding the CNF clusters. The CNFs favored the formation of higher modulus C–S–H phases (>30 GPa) in the bulk paste at the expense of the lower stiffness C–S–H. Nanoindentation results combined with a microscale–macroscale upscaling homogenization method further revealed an elastic modulus of the CNF clusters in the range from 18 to 21 GPa, indicating that the CNF clusters acted as compliant inclusions relative to the cement paste.

36 MATERIALS SCIENCE↗