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Facilitating the application of machine learning (ML) to materials science problems requires enhancing the data ecosystem to enable discovery and collection of data from many sources, automated dissemination of new data across the ecosystem, and the connecting of data with materials-specific ML models. Here, we present two projects, the Materials Data Facility (MDF) and the Data and Learning Hub for Science (DLHub), that address these needs. We use examples to show how MDF and DLHub capabilities can be leveraged to link data with ML models and how users can access those capabilities through web and programmatic interfaces.
This paper demonstrates the application of Natural Language Processing (NLP) tools to explore large libraries of documents and to correlate heuristic associations between text descriptions in figure captions with interpretations of images and figures. The use of visualization tools based on NLP methods permits one to quickly assess the extent of the research described in the literature related to a specific topic. The authors demonstrate how the use of NLP methods on only the figure captions without having to navigate the entire text of a document can provide an accelerated assessment of the literature in a given domain.
The recent observations of ferromagnetic order in several two-dimensional (2D) materials have generated an enormous interest in the physical mechanisms underlying 2D magnetism. In the present Prospective Article, we show that Density Functional Theory combined with either classical Monte Carlo simulations or renormalized spin-wave theory can predict Curie temperatures for ferromagnetic insulators that are in quantitative agreement with experiments. The case of materials with in-plane anisotropy is then discussed, and it is argued that finite size effects may lead to observable magnetic order in macroscopic samples even if long range magnetic order is forbidden by the Mermin–Wagner theorem.
Polymer redox-active materials (redoxmers) have numerous applications in the emerging electrochemical energy storage systems due to their structural versatility, fast-cycling ability, high theoretical capacity as electrode materials, sustainability, and recyclability. This review examines recent developments in improving the cycling performance of such materials and provides a vista on the future research directions.
Polarized resonant soft x-ray scattering (RSoXS) can leverage contrast between domains in mass, chemical bonds, and chain orientation to characterize polymer thin films. Although mass and chemical contrast can be predicted from the absorption spectra, the origins of orientational contrast are not fully understood. For example, in the case where one domain is crystalline, it is not obvious how the total crystallinity will affect the anisotropy. Using a simple calculation, we predict polarized RSoXS of model structures and compare with experiment. Through experiments and simulations, we demonstrate that scattering anisotropy is not monotonically related to local order but instead peaks when 50% of domains have aligned chains, i.e., when the sample is 50% crystalline.
In this study, an injectable bone substitute (IBS) was produced by mixing a liquid and powder phase. The liquid phase consisted of 8 wt% methylcellulose (MC), 2.5% gelatin, and different amounts of graphene oxide (GO). The powder phase was composed of tetracalcium phosphate (TTCP), dicalcium phosphate dihydrate (DCPD), and calcium sulfate dihydrate (CSD). The results showed that 1 and 1.5 wt% GO added IBS samples showed higher stability, injectability, rheological properties, and biocompatibility than the other GO added IBS samples. GO addition significantly decreased the setting time, but it did not significantly affect the compressive strength of the samples.
A crucial target in the printed electronics technologies is to realize all-printed thin-film transistors (TFTs), as being applicable to the industry. Here, the authors report printed polymer TFTs through the integration of the SuPR-NaP technique, a promising way for manufacturing ultrafine printed silver electrodes, with printed polymer semiconductor layers. The authors used a class of donor–acceptor-type copolymer, PDVT-10, and found that the devices exhibit excellent TFT characteristics. The devices allow the transfer length method measurements with high accuracy, where the estimated contact resistance is considerably small (4.7 kΩ cm) among the bottom-contact TFTs using printed silver electrodes, with also showing short-channel effects.
A piezoelectric biomedical microelectromechanical system (bioMEMS) cantilever device was designed and fabricated to act as either a sensing element for muscle tissue contraction or as an actuator to apply mechanical force to cells. The sensing ability of the piezoelectric cantilevers was shown by monitoring the electrical signal generated from the piezoelectric aluminum nitride in response to the contraction of iPSC-derived cardiomyocytes cultured on the piezoelectric cantilevers. Actuation was demonstrated by applying electrical pulses to the piezoelectric cantilever and observing bending via an optical detection method. This piezoelectric cantilever device was designed to be incorporated into body-on-a-chip systems.
The extending market of concentrated solar power plants requires high-temperature materials for solar surface receivers that would ideally heat an air coolant beyond 1300 K. This work presents investigation on high-temperature alloys with ceramic coatings (AlN or SiC/AlN stacking) to combine the properties of the substrate (creep resistance, machinability) and coating (slow oxidation kinetics, high solar absorptivity). The first results showed that high-temperature oxidation resistance and optical properties of metallic alloys were improved by the different coatings. However, the fast thermal shocks led to high stress levels not compatible due to the differences in thermal expansion coefficients.
Increasing fluorination of organosilyl nitrile solvents improves ionic conductivities of lithium salt electrolytes, resulting from higher values of salt dissociation. Ionic conductivities at 298 K range from 1.5 to 3.2 mS/cm for LiPF6 salt concentrations at 0.6 or 0.7 M. The authors also report on solvent blend electrolytes where the fluoroorganosilyl (FOS) nitrile solvent is mixed with ethylene carbonate and diethyl carbonate. Ionic conductivities of the FOS solvent/carbonate blend electrolytes increase achieving ionic conductivities at 298 K of 5.5–6.3 mS/cm and salt dissociation values ranging from 0.42 to 0.45. Salt dissociation generally decreases with increasing temperature.
This work established the feasibility of flexible solution-processed radiation sensors prepared from an organic scintillator (1-phenyl-3-mesityl-2-pyrazoline) and a biocompatible semiconducting polymer (violanthrone-79). Absorbance, steady-state, and time-resolved photoluminescence measurements demonstrated a high efficiency for the transfer of absorbed energy from the scintillator to the semiconductor. Blended nanoparticles containing both materials were fabricated in order to reduce the intermolecular distance between molecules, creating a highly efficient energy transfer pathway. Radiation-sensing devices were then constructed from the materials. These exhibited successful sensitivity for gamma radiation from a 137Cs source that was not present for the control semiconducting polymer alone.
The authors report on pulsed laser powder bed fusion fabrication of nitinol (NiTi) shape memory materials. The authors first performed single-track laser parameter sweeps to assess melt pool stability and determine energy parameters and hatch spacing for larger builds. The authors then assessed the melt pool chemistry as a function of laser energy density and build plate composition. Brittle intermetallics were found to form at the part/build plate interface for both N200 and Ti-6-4 substrates. The intermetallic formation was reduced by building on a 50Ni–50Ti substrate, but delamination still occurred due to thermal stresses upon cooling. The authors were able to overcome delamination on all substrates and fabricate macroscopic parts by building a lattice support structure, which is both compliant and controls heat transfer into the build plate. This approach will enable scalable fabrication of complex NiTi parts.
The authors report the microwave-assisted hydrothermal synthesis of α-La(IO3)3 nanocrystals doped with Yb3+ and Er3+ ions, along with their structural and optical characterizations. 50-nm-sized α-La0.9−xYb0.1Erx(IO3)3 nanocrystals with x = 0.005, 0.01, and 0.02 were synthesized and dispersed in ethylene glycol. The as-obtained suspensions exhibit both second harmonic generation (SHG) signal and up-conversion photoluminescence (UC-PL) without interplay between the two signals under near-infrared resonant excitation. The relative intensity of SHG and UC-PL emission can be modulated according to the excitation wavelength. The most intense UC-PL signal is obtained from a 980-nm excitation, thanks to the sensitization of Er3+ by Yb3+.
Multifunctional materials with excellent biocompatibility and electron-transport properties are critical for the pursuit of point-of-care biosensing devices. The authors report the synthesis of zinc oxide–reduced graphene oxide (ZnO–rGO) nanocomposite for the fabrication of an electrochemical immunosensing test-bed for noninvasive onsite detection of oral cancer biomarker (interleukin-8, IL8). The immunosensor showed successful detection of IL8 at low concentration ranges, i.e., 100 fg/mL–5 ng/mL with a sensitivity of 12.46 ± 0.82 µA mL/ng and a detection limit of 51.53 ± 0.43 pg/mL. These results have been validated through in vitro investigations using real saliva samples spiked with IL8.
In the three-phase (pure donor, pure acceptor, and mixed phases) morphologies of organic solar cells, the mixed phases produce an energy cascade that promotes the generation of free carriers. However, how to optimize the content of the mixed phases is a challenging problem. The authors proposed to control different content of mixed phases in DRTB-T and IDIC blends by additive and solvent vapor annealing (SVA). The authors first formed the largest extent amount of mixed phases by the additive cinene (2%) to inhibit the crystallization of DRTB-T and IDIC. And then, different amounts of mixed phases were achieved by further SVA for different times (from 0 to 50 s) to increase the content of pure DRTB-T and IDIC phases. The energetic offsets (ΔE) of pure and mixed phases gradually decrease from 0.529 to 0.477 eV for different content of mixed phases. When ΔE was 0.498 eV, the highest photocurrent density (Jsc) was obtained. The power conversion efficiency was increased from 3.23% (without any treatment) to 8.54%. Therefore, the authors demonstrated that the optimized content of the mixed phases is critical to device performance.
Glioblastoma (GBM) is one of the most aggressive types of cancer which currently does not have a cure. Its invasive nature and heterogeneity makes its complete surgical removal impossible. Hence, a targeted treatment is critically needed to effectively eradicate this cancer. In this work, the authors report the synthesis of hollow TiO2 nanospheres (HTiO2NS) and their functionalization with folic acid (FA) and zinc (II) tetranitrophthalocyanine (ZnPc) to achieve cell selectivity and light absorption in the visible range. In vitro cytotoxicity of the functionalized HTiO2NS against M059K cell line (Human GBM cancer cells) was tested. In vitro generation of reactive oxygen species by HTiO2NS–FA–ZnPc nanostructures under UV irradiation was detected by fluorescence probing. To identify HTiO2NS–FA–ZnPc cell localization, the nanoparticles were labeled with fluorescein isothiocyanate dye and visualized by fluorescence microscopy. Results illustrate that HTiO2NS–FA–ZnPc nanostructures have the potential to be used for targeted photodynamic therapy for the treatment of GBM cancer.
The authors have shown recently that the neurite extension by neuronal PC12 cells is greatly impacted by aerogel topography. Indeed, the average neurite length of PC-12 cells grown on aerogels is greater than that in cells cultured on control substrates. Here, the authors report on the first experimental study focused on the design and development of a plasmonic photo-patterning technique for collagen-coated mesoporous aerogel biomaterials. Herein, the authors have produced specific patterns on silica aerogels by performing precise plasmonic photo-patterning on liquid crystal-coated aerogels. The authors report the methodology employed to create a collagen–liquid crystal gel mixture imprinted with precise plasmonic photo-patterns. PC12 cells plated on these patterns did attach and survive and followed the spatial cues of the pattern to align themselves in a similar pattern.
Research into pyrolysis-based recycling of sheet molding compounds (SMCs) to recover glass fiber for reuse has indicated significant pre-existing tensile strength damage in the shredded recycling input materials. This loss in mechanical durability inherently hurts the value proposition of recycled glass fiber by limiting reuse of the fiber for reinforcement. In this study, the mechanical properties of glass fibers at each step in the first lifecycle of an SMC material are measured to assess the extent of cumulating fiber damage prior to recycling and identify potential causes of this degradation to maximum fiber tensile performance.
The molybdenum disulfide (MoS2) and indium tin oxide (ITO) interface were studied by atom probe tomography (APT). Raman spectroscopy, scanning electron microscopy, and grazing-incidence x-ray diffraction measurements were performed as complementary characterization. Results confirm that nanowires plated shape with the 〈110〉-orientation are aligned perpendicular to the ITO film with principal reflections at (002), (100), (101), (201), and Raman spectroscopy vibrational modes at E12g at 378 cm−1 and A1g at 407 cm−1 correspond to 2H-MoS2. APT reveals MoS+2, MoS+3 as predominant evaporated molecular ions on the sample, indicating no significant diffusion/segregation of Mo or S species within the ITO layer.
This Prospective covers an overview of the injection molding process and the importance of mold design and tooling considerations, important material requirements and thermal properties for molds, polymer material requirements for injection molding, mold flow analysis, and the promise of using the 3D printing process for mold fabrication. The second part demonstrates the injection molding process using 3D-printed polymer molds and its suitability for low-run productions. 3D-printed molds using stereolithography and fused filament fabrication have been injected with polylactic acid, and the quality of the injected parts was assessed in terms of dimensional accuracy and the damage mechanisms during fabrication.